Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-61452.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 61454. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 17-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=toluene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=13,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=13,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7206 -1.67708 2.59569 F -3.55703 -0.78566 1.77232 F -6.94421 -0.91124 -1.44482 O -0.7813 0.23917 -1.2648 N -2.0975 1.97856 0.76651 N 1.53998 -1.07699 0.24764 N -1.89875 2.70263 -0.35475 N -3.68752 3.47702 0.77693 N 8.57848 0.95666 -1.70355 C -1.4903 -0.21966 -0.14402 C -0.88075 -1.59159 0.25913 C -1.30777 0.79469 1.0042 C -2.96725 -0.40226 -0.48385 C -0.78902 -2.52315 -0.94602 C 0.47152 -1.42643 0.88556 C -3.93249 -0.68299 0.47484 C -3.41045 -0.30205 -1.79976 C 2.63023 -0.97974 1.07887 C -5.27104 -0.8569 0.18795 C -4.74442 -0.47192 -2.14127 C -3.17563 2.44408 1.41483 C 2.37125 -1.26756 2.39125 C -5.65397 -0.74627 -1.13697 C 3.91777 -0.57709 0.50404 C -2.87613 3.58927 -0.29732 C 5.10034 -0.60186 1.24844 C 3.96536 -0.15238 -0.8269 C 6.29863 -0.20772 0.68564 C 5.16004 0.2428 -1.39858 C 6.33635 0.21908 -0.64518 C 7.57369 0.62618 -1.23015 H -1.55218 -2.01482 1.00888 H -0.25497 1.07006 1.04216 H -1.60569 0.38065 1.96253 H -0.09219 -2.10809 -1.66952 H -1.76407 -2.6391 -1.41666 H -0.43236 -3.50422 -0.63713 H -0.97924 1.18588 -1.35616 H -2.6744 -0.09032 -2.56099 H -5.98627 -1.06665 0.96782 H -5.08321 -0.39376 -3.16334 H -3.53815 2.00164 2.32769 H 3.04556 -1.25608 3.22985 H -2.99928 4.3429 -1.05652 H 5.08932 -0.94135 2.27506 H 3.04779 -0.13741 -1.39663 H 7.21034 -0.23064 1.26498 H 5.19189 0.57249 -2.42712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7463 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3546 estimate D2E/DX2 ! ! R4 R(3,23) 1.3367 estimate D2E/DX2 ! ! R5 R(4,10) 1.4033 estimate D2E/DX2 ! ! R6 R(4,38) 0.9715 estimate D2E/DX2 ! ! R7 R(5,7) 1.3494 estimate D2E/DX2 ! ! R8 R(5,12) 1.4428 estimate D2E/DX2 ! ! R9 R(5,21) 1.3414 estimate D2E/DX2 ! ! R10 R(6,15) 1.2925 estimate D2E/DX2 ! ! R11 R(6,18) 1.3744 estimate D2E/DX2 ! ! R12 R(7,25) 1.3209 estimate D2E/DX2 ! ! R13 R(8,21) 1.3175 estimate D2E/DX2 ! ! R14 R(8,25) 1.3509 estimate D2E/DX2 ! ! R15 R(9,31) 1.1588 estimate D2E/DX2 ! ! R16 R(10,11) 1.5544 estimate D2E/DX2 ! ! R17 R(10,12) 1.5429 estimate D2E/DX2 ! ! R18 R(10,13) 1.5265 estimate D2E/DX2 ! ! R19 R(11,14) 1.526 estimate D2E/DX2 ! ! R20 R(11,15) 1.4994 estimate D2E/DX2 ! ! R21 R(11,32) 1.0918 estimate D2E/DX2 ! ! R22 R(12,33) 1.0889 estimate D2E/DX2 ! ! R23 R(12,34) 1.0856 estimate D2E/DX2 ! ! R24 R(13,16) 1.3891 estimate D2E/DX2 ! ! R25 R(13,17) 1.3922 estimate D2E/DX2 ! ! R26 R(14,35) 1.0869 estimate D2E/DX2 ! ! R27 R(14,36) 1.0889 estimate D2E/DX2 ! ! R28 R(14,37) 1.0886 estimate D2E/DX2 ! ! R29 R(16,19) 1.38 estimate D2E/DX2 ! ! R30 R(17,20) 1.3874 estimate D2E/DX2 ! ! R31 R(17,39) 1.0798 estimate D2E/DX2 ! ! R32 R(18,22) 1.3683 estimate D2E/DX2 ! ! R33 R(18,24) 1.4664 estimate D2E/DX2 ! ! R34 R(19,23) 1.3836 estimate D2E/DX2 ! ! R35 R(19,40) 1.0788 estimate D2E/DX2 ! ! R36 R(20,23) 1.3825 estimate D2E/DX2 ! ! R37 R(20,41) 1.0796 estimate D2E/DX2 ! ! R38 R(21,42) 1.0773 estimate D2E/DX2 ! ! R39 R(22,43) 1.0761 estimate D2E/DX2 ! ! R40 R(24,26) 1.3976 estimate D2E/DX2 ! ! R41 R(24,27) 1.3979 estimate D2E/DX2 ! ! R42 R(25,44) 1.0768 estimate D2E/DX2 ! ! R43 R(26,28) 1.3813 estimate D2E/DX2 ! ! R44 R(26,45) 1.0814 estimate D2E/DX2 ! ! R45 R(27,29) 1.3821 estimate D2E/DX2 ! ! R46 R(27,46) 1.0802 estimate D2E/DX2 ! ! R47 R(28,30) 1.3981 estimate D2E/DX2 ! ! R48 R(28,47) 1.0805 estimate D2E/DX2 ! ! R49 R(29,30) 1.3971 estimate D2E/DX2 ! ! R50 R(29,48) 1.0806 estimate D2E/DX2 ! ! R51 R(30,31) 1.4279 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2125 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9053 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7709 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4965 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1701 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.1088 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4193 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5211 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3127 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.6402 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.4962 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9275 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.3644 estimate D2E/DX2 ! ! A14 A(12,10,13) 111.0243 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.949 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.3946 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2048 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.0582 estimate D2E/DX2 ! ! A19 A(14,11,32) 110.0382 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.0843 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.6147 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.1141 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9476 estimate D2E/DX2 ! ! A24 A(10,12,33) 107.8534 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9462 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3298 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8778 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6528 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.4675 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3367 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6422 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2278 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0903 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8437 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.666 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8425 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.464 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6867 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.9317 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.2863 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7802 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.0012 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6103 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3876 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5223 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.6096 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8647 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2243 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1525 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6229 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5591 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7281 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7128 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5081 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5129 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.9789 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.3129 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8881 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7982 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5438 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4889 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9672 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9574 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1144 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9279 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0384 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.585 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.3757 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7954 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.173 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0287 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6716 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5208 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8073 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8912 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4979 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6103 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9922 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4258 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.582 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.7209 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0248 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2542 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9296 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9763 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.2969 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8009 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2661 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4232 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9496 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -45.1392 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.887 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.2606 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0084 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6249 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.8668 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.5843 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 111.8018 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -129.7065 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.989 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3907 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.516 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.5818 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.325 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2379 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.8262 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0249 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.3373 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3376 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3299 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0916 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -178.8099 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4593 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8799 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.4346 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.5507 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.9949 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.4118 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.4265 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 72.0279 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.4534 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.5613 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1069 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 74.578 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -44.678 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -164.9896 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.27 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.4741 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -47.8376 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.1261 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -166.382 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 73.3063 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -171.6176 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 8.8949 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 70.4697 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -109.0178 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -51.0047 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 129.5078 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.6946 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.4765 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.695 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.0585 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.2296 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 60.5519 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.0659 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.763 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.4555 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.0594 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.937 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.447 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 52.5566 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2512 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.7524 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.779 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7291 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7135 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2216 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.5526 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1127 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0334 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.6319 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7394 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0428 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2398 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5424 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1217 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9669 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.7779 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.3107 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1985 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4593 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.4987 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.1592 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -172.5959 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 7.5663 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 8.1294 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -171.7084 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9342 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.069 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2847 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.7122 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8931 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1037 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0201 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.983 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5096 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.1084 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3286 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0534 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.565 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2593 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2778 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8979 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1586 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8793 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2304 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4904 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0581 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.863 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8784 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0427 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0661 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9523 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6572 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2291 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.116 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.998 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9623 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0763 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.720599 -1.677082 2.595690 2 9 0 -3.557027 -0.785663 1.772315 3 9 0 -6.944214 -0.911236 -1.444818 4 8 0 -0.781295 0.239170 -1.264797 5 7 0 -2.097504 1.978557 0.766511 6 7 0 1.539975 -1.076988 0.247640 7 7 0 -1.898746 2.702633 -0.354747 8 7 0 -3.687515 3.477020 0.776933 9 7 0 8.578478 0.956660 -1.703550 10 6 0 -1.490299 -0.219664 -0.144022 11 6 0 -0.880746 -1.591587 0.259129 12 6 0 -1.307771 0.794685 1.004198 13 6 0 -2.967248 -0.402257 -0.483845 14 6 0 -0.789022 -2.523154 -0.946023 15 6 0 0.471515 -1.426431 0.885559 16 6 0 -3.932485 -0.682992 0.474842 17 6 0 -3.410447 -0.302049 -1.799762 18 6 0 2.630230 -0.979736 1.078873 19 6 0 -5.271044 -0.856896 0.187949 20 6 0 -4.744419 -0.471918 -2.141267 21 6 0 -3.175633 2.444079 1.414827 22 6 0 2.371254 -1.267558 2.391253 23 6 0 -5.653975 -0.746273 -1.136971 24 6 0 3.917768 -0.577090 0.504036 25 6 0 -2.876130 3.589273 -0.297320 26 6 0 5.100345 -0.601860 1.248438 27 6 0 3.965359 -0.152375 -0.826904 28 6 0 6.298626 -0.207723 0.685640 29 6 0 5.160041 0.242799 -1.398577 30 6 0 6.336353 0.219081 -0.645176 31 6 0 7.573691 0.626179 -1.230148 32 1 0 -1.552177 -2.014816 1.008877 33 1 0 -0.254974 1.070061 1.042156 34 1 0 -1.605688 0.380653 1.962527 35 1 0 -0.092190 -2.108087 -1.669522 36 1 0 -1.764065 -2.639104 -1.416657 37 1 0 -0.432362 -3.504218 -0.637127 38 1 0 -0.979237 1.185881 -1.356162 39 1 0 -2.674404 -0.090315 -2.560992 40 1 0 -5.986271 -1.066649 0.967822 41 1 0 -5.083213 -0.393755 -3.163337 42 1 0 -3.538150 2.001641 2.327691 43 1 0 3.045557 -1.256076 3.229845 44 1 0 -2.999276 4.342904 -1.056523 45 1 0 5.089320 -0.941352 2.275055 46 1 0 3.047785 -0.137412 -1.396632 47 1 0 7.210344 -0.230636 1.264975 48 1 0 5.191885 0.572492 -2.427121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446421 0.000000 3 F 8.698367 4.673195 0.000000 4 O 4.564106 4.240167 6.271954 0.000000 5 N 4.965007 3.283712 6.060650 2.980618 0.000000 6 N 2.558286 5.328127 8.652939 3.067252 4.778790 7 N 5.894739 4.409365 6.301194 2.854039 1.349448 8 N 7.021689 4.379301 5.899073 4.806085 2.184865 9 N 9.336291 12.743148 15.636814 9.397481 11.005547 10 C 3.810270 2.874729 5.649383 1.403336 2.455594 11 C 2.833925 3.178321 6.334979 2.384096 3.805767 12 C 3.571661 2.854235 6.377879 2.394601 1.442819 13 C 4.970808 2.363281 4.122959 2.408258 2.826326 14 C 3.941894 4.250893 6.382277 2.780667 4.991022 15 C 1.746258 4.174455 7.790322 2.994627 4.267080 16 C 5.209357 1.354602 3.578785 3.715740 3.245931 17 C 6.186781 3.607645 3.603415 2.737069 3.675696 18 C 2.536477 6.229019 9.901701 4.314745 5.585744 19 C 6.509202 2.335197 2.338456 4.844551 4.294867 20 C 7.331958 4.101763 2.348859 4.120704 4.633159 21 C 5.793016 3.271772 5.799820 4.216025 1.341412 22 C 1.712941 5.979952 10.080692 5.057222 5.757330 23 C 7.445425 3.586459 1.336675 4.972972 4.867898 24 C 3.975788 7.584497 11.040486 5.086870 6.540927 25 C 7.002889 4.887441 6.174191 4.067866 2.081442 26 C 4.706736 8.675155 12.345880 6.451153 7.661582 27 C 4.956546 7.983939 10.953377 4.782863 6.621038 28 C 6.076322 9.932209 13.431552 7.357255 8.676483 29 C 6.272859 9.332715 12.159232 5.942843 7.769969 30 C 6.755393 10.233902 13.352547 7.144596 8.730324 31 C 8.179665 11.614687 14.600661 8.364016 9.967326 32 H 2.792409 2.472464 6.025991 3.293069 4.037716 33 H 3.303332 3.857512 7.406518 2.507873 2.072743 34 H 3.169666 2.281271 6.463655 3.333956 2.055635 35 H 4.363304 5.059658 6.959395 2.479573 5.162964 36 H 4.816427 4.101158 5.460793 3.045219 5.118613 37 H 3.888297 4.791606 7.055504 3.811650 5.899468 38 H 5.167508 4.507700 6.323505 0.971489 2.526776 39 H 6.374578 4.476615 4.488990 2.317875 3.960470 40 H 6.928542 2.574371 2.600508 5.812188 4.943310 41 H 8.276325 5.181071 2.585424 4.744633 5.475950 42 H 5.633983 2.842158 5.858152 4.859272 2.124447 43 H 2.446391 6.777890 11.034805 6.089529 6.556061 44 H 7.963439 5.883503 6.581740 4.669417 3.118779 45 H 4.441827 8.662350 12.595408 6.956170 7.902659 46 H 4.870833 7.354318 10.022034 3.849811 5.969130 47 H 6.780841 10.793597 14.427672 8.395639 9.579407 48 H 7.090953 9.799148 12.265858 6.094340 8.081553 6 7 8 9 10 6 N 0.000000 7 N 5.145212 0.000000 8 N 6.953114 2.253901 0.000000 9 N 7.581780 10.707003 12.765563 0.000000 10 C 3.173478 2.958218 4.397885 10.256517 0.000000 11 C 2.474840 4.455726 5.816945 9.991126 1.554432 12 C 3.490730 2.415833 3.593014 10.251637 1.542929 13 C 4.615776 3.286138 4.142117 11.689231 1.526499 14 C 2.990059 5.374937 6.882727 10.021627 2.537925 15 C 1.292539 4.919925 6.430642 8.837729 2.522903 16 C 5.491327 4.035687 4.178154 12.804610 2.561628 17 C 5.412861 3.660795 4.582301 12.055203 2.536776 18 C 1.374432 6.010552 7.737425 6.846398 4.364853 19 C 6.814836 4.933271 4.651590 14.095248 3.848416 20 C 6.750303 4.622476 5.022654 13.406417 3.826476 21 C 5.999766 2.197426 1.317535 12.251360 3.516516 22 C 2.307037 6.444830 7.862934 7.761713 4.736802 23 C 7.333446 5.158350 5.036487 14.345163 4.312709 24 C 2.443263 6.732453 8.622680 5.380339 5.458472 25 C 6.447709 1.320874 1.350913 11.837068 4.056110 26 C 3.728750 7.904249 9.699797 4.820853 6.746970 27 C 2.809278 6.539245 8.620399 4.824866 5.498642 28 C 4.857183 8.760678 10.644655 3.501677 7.832997 29 C 4.190077 7.547638 9.668106 3.505470 6.783421 30 C 5.047985 8.606349 10.635530 2.586755 7.854943 31 C 6.441301 9.736789 11.788572 1.158846 9.167935 32 H 3.319700 4.922794 5.896925 10.900326 2.134379 33 H 2.909109 2.705294 4.200730 9.251034 2.143930 34 H 3.867913 3.293514 3.914987 10.839241 2.193455 35 H 2.720779 5.304272 7.078483 9.196430 2.801428 36 H 4.015815 5.447930 6.776317 10.953539 2.747406 37 H 3.250288 6.383966 7.831556 10.110981 3.485782 38 H 3.746890 2.036876 4.139346 9.566773 1.925104 39 H 5.159741 3.642763 4.989390 11.333963 2.694546 40 H 7.560631 5.715290 5.095650 14.945298 4.708221 41 H 7.481189 5.255152 5.697069 13.805665 4.696339 42 H 6.292211 3.220948 2.145671 12.812321 3.903493 43 H 3.345504 7.277830 8.587970 7.736136 5.747270 44 H 7.188941 2.096222 2.141259 12.080136 4.891492 45 H 4.089824 8.308282 9.939779 5.621919 7.047280 46 H 2.420728 5.798237 7.946872 5.646216 4.708503 47 H 5.822746 9.705827 11.521642 3.477586 8.813999 48 H 4.817839 7.688256 9.876537 3.484272 7.105747 11 12 13 14 15 11 C 0.000000 12 C 2.536094 0.000000 13 C 2.513962 2.529981 0.000000 14 C 1.525982 3.883364 3.075139 0.000000 15 C 1.499434 2.848384 3.840481 2.479203 0.000000 16 C 3.191424 3.058246 1.389092 3.909784 4.485154 17 C 3.507325 3.672365 1.392158 3.540346 4.852300 18 C 3.656952 4.319953 5.840148 4.263054 2.212907 19 C 4.451916 4.370528 2.442433 4.914349 5.812746 20 C 4.684392 4.827917 2.431098 4.613171 6.105632 21 C 4.784218 2.525475 3.427829 5.995242 5.344405 22 C 3.902109 4.439819 6.124911 4.764586 2.429272 23 C 5.044538 5.084156 2.786292 5.182811 6.486514 24 C 4.910694 5.425697 6.957724 5.295631 3.569818 25 C 5.579651 3.458818 3.996925 6.491425 6.145178 26 C 6.142617 6.563074 8.253890 6.572037 4.715683 27 C 5.170641 5.661780 6.945586 5.314031 4.094227 28 C 7.323959 7.678774 9.341411 7.632712 5.956546 29 C 6.527179 6.921741 8.204003 6.576219 5.475937 30 C 7.495519 7.841198 9.325721 7.640768 6.280699 31 C 8.866450 9.159752 10.617252 8.940581 7.689625 32 H 1.091817 2.820116 2.613617 2.159270 2.111098 33 H 2.844133 1.088878 3.442794 4.141166 2.604761 34 H 2.704965 1.085620 2.907151 4.190310 2.956380 35 H 2.146692 4.129467 3.547061 1.086879 2.703860 36 H 2.164672 4.226068 2.705785 1.088875 3.430538 37 H 2.159278 4.684107 4.008903 1.088627 2.729975 38 H 3.214529 2.415009 2.689853 3.736487 3.735528 39 H 3.663893 3.919374 2.120756 3.475845 4.853939 40 H 5.181138 5.035300 3.415151 5.726745 6.468324 41 H 5.550568 5.747582 3.414243 5.281183 6.950898 42 H 4.924635 2.860589 3.742912 6.224844 5.468897 43 H 4.934934 5.301942 7.118590 5.809247 3.485741 44 H 6.437181 4.438200 4.779701 7.213888 7.007375 45 H 6.334702 6.749198 8.532903 6.887114 4.846661 46 H 4.504390 5.060006 6.089659 4.540474 3.675205 47 H 8.266175 8.583564 10.328175 8.610111 6.854611 48 H 6.983983 7.353152 8.443809 6.895500 6.103395 16 17 18 19 20 16 C 0.000000 17 C 2.364628 0.000000 18 C 6.597131 6.725740 0.000000 19 C 1.379960 2.778610 7.952293 0.000000 20 C 2.747329 1.387430 8.063041 2.418840 0.000000 21 C 3.351861 4.234376 6.748586 4.097855 4.859005 22 C 6.614490 7.205892 1.368302 7.964164 8.474054 23 C 2.359126 2.381186 8.578608 1.383577 1.382452 24 C 7.851022 7.686733 1.466395 9.198504 9.057713 25 C 4.468150 4.205379 7.286271 5.073413 4.835692 26 C 9.066259 9.045164 2.504598 10.428585 10.412798 27 C 8.021972 7.441194 2.469632 9.318660 8.814187 28 C 10.244313 10.022585 3.769319 11.598551 11.402195 29 C 9.329567 8.597155 3.745970 10.608201 9.957948 30 C 10.369051 9.828772 4.259678 11.686894 11.202646 31 C 11.705255 11.037996 5.687561 13.007603 12.400475 32 H 2.779355 3.778252 4.309155 3.980537 4.742821 33 H 4.113287 4.462756 3.539409 5.440937 5.715505 34 H 2.959482 4.228245 4.535913 4.256229 5.236376 35 H 4.623533 3.780154 4.029693 5.642358 4.954072 36 H 3.479395 2.884297 5.318929 4.248521 3.755565 37 H 4.631053 4.524886 4.324018 5.576908 5.481890 38 H 3.945496 2.884701 4.862874 4.997682 4.188231 39 H 3.339210 1.079843 6.494523 3.858350 2.146335 40 H 2.146686 3.857331 8.617655 1.078771 3.400343 41 H 3.826771 2.160068 8.822524 3.388347 1.079592 42 H 3.285697 4.728548 6.963984 3.968961 5.248349 43 H 7.524064 8.239363 2.208063 8.864442 9.494602 44 H 5.336252 4.721976 8.036277 5.809265 5.234950 45 H 9.203286 9.447692 2.734858 10.568836 10.790120 46 H 7.247361 6.472896 2.648016 8.498910 7.834846 47 H 11.179963 11.054362 4.644699 12.543414 12.432902 48 H 9.656695 8.669401 4.611234 10.879091 9.995131 21 22 23 24 25 21 C 0.000000 22 C 6.745192 0.000000 23 C 4.778305 8.782050 0.000000 24 C 7.763591 2.535752 9.712867 0.000000 25 C 2.081494 7.638866 5.217125 8.009857 0.000000 26 C 8.820274 3.032675 11.016643 1.397582 9.142162 27 C 7.922165 3.760497 9.642637 1.397873 7.815776 28 C 9.865361 4.410966 12.102752 2.416174 9.977953 29 C 9.068866 4.941793 10.862304 2.415657 8.774491 30 C 9.983592 5.210759 12.039175 2.793587 9.815755 31 C 11.218227 6.615598 13.299002 4.221495 10.901782 32 H 4.762578 4.226425 4.799855 5.678223 5.904644 33 H 3.249163 3.765846 6.098924 4.518236 3.874414 34 H 2.649987 4.326254 5.221636 5.792498 4.125067 35 H 6.304208 4.823374 5.750791 4.811244 6.487925 36 H 5.987368 5.786379 4.335024 6.342254 6.425129 37 H 6.864276 4.694038 5.926327 5.366001 7.510332 38 H 3.753078 5.593592 5.063046 5.527121 3.239698 39 H 4.741468 7.167238 3.366892 7.286157 4.324844 40 H 4.519371 8.480256 2.154812 9.926971 5.740311 41 H 5.714171 9.337349 2.134525 9.721157 5.380500 42 H 1.077261 6.753722 4.902207 8.097301 3.138396 43 H 7.462482 1.076129 9.747350 2.941396 8.425240 44 H 3.121572 8.497472 5.740524 8.630596 1.076807 45 H 8.972769 2.740036 11.273791 2.154467 9.517987 46 H 7.300639 4.010361 8.726899 2.136054 7.084450 47 H 10.725907 5.075480 13.096791 3.397075 10.898139 48 H 9.395678 5.878645 11.001650 3.396556 8.872986 26 27 28 29 30 26 C 0.000000 27 C 2.407753 0.000000 28 C 1.381290 2.781185 0.000000 29 C 2.779155 1.382113 2.417293 0.000000 30 C 2.405709 2.406786 1.398090 1.397099 0.000000 31 C 3.710648 3.713329 2.447739 2.449705 1.427910 32 H 6.805137 6.105897 8.062579 7.479741 8.363916 33 H 5.614028 4.774824 6.686517 5.996993 6.856883 34 H 6.815140 6.253128 8.028375 7.555866 8.360756 35 H 6.143747 4.582414 7.071117 5.760730 6.913115 36 H 7.640237 6.273590 8.679761 7.499929 8.624452 37 H 6.526093 5.532704 7.610702 6.774578 7.725188 38 H 6.851370 5.149764 7.686246 6.211436 7.413370 39 H 8.672956 6.862752 9.543043 7.927213 9.217365 40 H 11.099902 10.153417 12.318120 11.469733 12.494076 41 H 11.100086 9.348467 12.016467 10.413637 11.709961 42 H 9.086617 8.419852 10.214685 9.624818 10.465241 43 H 2.928502 4.303650 4.260808 5.304711 5.293507 44 H 9.765623 8.292551 10.497348 9.137960 10.214161 45 H 1.081350 3.392333 2.127645 3.860413 3.380746 46 H 3.380105 1.080165 3.861187 2.146204 3.392116 47 H 2.142470 3.861607 1.080455 3.394465 2.148204 48 H 3.859691 2.142543 3.394539 1.080562 2.147099 31 32 33 34 35 31 C 0.000000 32 H 9.760612 0.000000 33 H 8.163847 3.346686 0.000000 34 H 9.721855 2.578873 1.773921 0.000000 35 H 8.150766 3.051898 4.180947 4.655780 0.000000 36 H 9.893965 2.513533 4.699045 4.534633 1.772311 37 H 9.028219 2.486289 4.876011 4.819452 1.769389 38 H 8.572148 4.020713 2.507967 3.471963 3.425678 39 H 10.358956 4.207976 4.492526 4.671851 3.396167 40 H 13.840856 4.534523 6.117092 4.719495 6.540670 41 H 12.844248 5.701177 6.568167 6.242385 5.484590 42 H 11.748324 4.670684 3.646873 2.548599 6.688962 43 H 6.628606 5.162126 4.592429 5.091076 5.880066 44 H 11.208560 6.839633 4.758902 5.172638 7.102267 45 H 4.573369 6.845803 5.841858 6.831435 6.615815 46 H 4.592887 5.520033 4.279474 5.762565 3.717186 47 H 2.663042 8.945986 7.581058 8.864687 8.090927 48 H 2.666201 7.998914 6.477016 8.093998 5.973350 36 37 38 39 40 36 H 0.000000 37 H 1.769046 0.000000 38 H 3.905141 4.776307 0.000000 39 H 2.938460 4.514725 2.440058 0.000000 40 H 5.097586 6.274035 5.961978 4.937025 0.000000 41 H 4.371410 6.138985 4.754340 2.501451 4.281913 42 H 6.221257 6.982159 4.558977 5.387166 4.154148 43 H 6.828998 5.665998 6.572182 8.222575 9.312709 44 H 7.099569 8.266938 3.759938 4.692803 6.502567 45 H 7.967433 6.748189 7.385001 9.186241 11.153173 46 H 5.423354 4.901393 4.239062 5.839640 9.384471 47 H 9.671188 8.529085 8.714707 10.600281 13.226408 48 H 7.727912 7.173270 6.293326 7.895298 11.796762 41 42 43 44 45 41 H 0.000000 42 H 6.186803 0.000000 43 H 10.377537 7.400797 0.000000 44 H 5.587253 4.150277 9.287709 0.000000 45 H 11.548004 9.115767 2.277640 10.219988 0.000000 46 H 8.324667 7.862612 4.759801 7.533648 4.277320 47 H 13.067827 11.029168 4.717806 11.425540 2.454409 48 H 10.346656 10.043118 6.320732 9.120837 4.940921 46 47 48 46 H 0.000000 47 H 4.941633 0.000000 48 H 2.482546 4.283779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2878354 0.0631427 0.0608726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1259646079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3121.0860936876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3172 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 363 233. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55099239 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30609 -24.92158 -24.90859 -19.32300 -14.58239 Alpha occ. eigenvalues -- -14.51970 -14.49113 -14.48178 -14.48070 -10.41428 Alpha occ. eigenvalues -- -10.41006 -10.39820 -10.38805 -10.38490 -10.36755 Alpha occ. eigenvalues -- -10.36582 -10.36159 -10.35747 -10.35316 -10.35126 Alpha occ. eigenvalues -- -10.34349 -10.34245 -10.33692 -10.33515 -10.33476 Alpha occ. eigenvalues -- -10.33170 -10.33114 -10.33060 -10.32500 -10.32453 Alpha occ. eigenvalues -- -10.30143 -8.09365 -6.03034 -6.02695 -6.02432 Alpha occ. eigenvalues -- -1.27917 -1.27165 -1.12867 -1.07445 -1.01100 Alpha occ. eigenvalues -- -0.94738 -0.93766 -0.91134 -0.90700 -0.88434 Alpha occ. eigenvalues -- -0.85613 -0.83800 -0.82610 -0.80082 -0.79419 Alpha occ. eigenvalues -- -0.79209 -0.77346 -0.75554 -0.69972 -0.68164 Alpha occ. eigenvalues -- -0.66604 -0.66457 -0.66247 -0.65110 -0.63190 Alpha occ. eigenvalues -- -0.62502 -0.61305 -0.59251 -0.58205 -0.57201 Alpha occ. eigenvalues -- -0.56609 -0.56142 -0.54582 -0.54089 -0.52260 Alpha occ. eigenvalues -- -0.51973 -0.51068 -0.50106 -0.49604 -0.49423 Alpha occ. eigenvalues -- -0.48643 -0.48040 -0.47344 -0.46988 -0.46418 Alpha occ. eigenvalues -- -0.45787 -0.45701 -0.45477 -0.45135 -0.44392 Alpha occ. eigenvalues -- -0.43483 -0.42365 -0.42094 -0.41416 -0.41149 Alpha occ. eigenvalues -- -0.39732 -0.39282 -0.38927 -0.38443 -0.38359 Alpha occ. eigenvalues -- -0.38066 -0.37906 -0.37588 -0.36993 -0.36687 Alpha occ. eigenvalues -- -0.34880 -0.34685 -0.32204 -0.31573 -0.31147 Alpha occ. eigenvalues -- -0.30877 -0.29970 -0.29460 -0.29077 -0.28645 Alpha occ. eigenvalues -- -0.28066 -0.26726 -0.24459 Alpha virt. eigenvalues -- -0.05838 -0.02528 -0.01243 -0.00834 -0.00131 Alpha virt. eigenvalues -- 0.00520 0.01520 0.04575 0.04761 0.05337 Alpha virt. eigenvalues -- 0.08613 0.09101 0.10359 0.11308 0.11771 Alpha virt. eigenvalues -- 0.12657 0.12995 0.13421 0.14243 0.15086 Alpha virt. eigenvalues -- 0.15145 0.15592 0.15696 0.16131 0.17100 Alpha virt. eigenvalues -- 0.17608 0.17764 0.18104 0.19016 0.19214 Alpha virt. eigenvalues -- 0.19484 0.19947 0.20947 0.21545 0.21735 Alpha virt. eigenvalues -- 0.22238 0.22671 0.22818 0.24283 0.25205 Alpha virt. eigenvalues -- 0.25846 0.26058 0.26526 0.27771 0.28321 Alpha virt. eigenvalues -- 0.29764 0.30636 0.31038 0.31256 0.32949 Alpha virt. eigenvalues -- 0.33694 0.34232 0.34877 0.35997 0.37423 Alpha virt. eigenvalues -- 0.38285 0.38758 0.39289 0.40842 0.41472 Alpha virt. eigenvalues -- 0.44166 0.44459 0.44696 0.45851 0.48706 Alpha virt. eigenvalues -- 0.49339 0.50440 0.50748 0.51259 0.52202 Alpha virt. eigenvalues -- 0.52411 0.52470 0.53030 0.53716 0.54530 Alpha virt. eigenvalues -- 0.54554 0.55250 0.55427 0.55777 0.56675 Alpha virt. eigenvalues -- 0.56987 0.57821 0.58116 0.58597 0.58831 Alpha virt. eigenvalues -- 0.58924 0.59534 0.59924 0.60316 0.61091 Alpha virt. eigenvalues -- 0.61616 0.61682 0.62441 0.62803 0.63649 Alpha virt. eigenvalues -- 0.64238 0.65113 0.65855 0.66153 0.66508 Alpha virt. eigenvalues -- 0.66886 0.67121 0.67549 0.67673 0.68511 Alpha virt. eigenvalues -- 0.69194 0.70566 0.71820 0.72116 0.73258 Alpha virt. eigenvalues -- 0.73834 0.73873 0.74986 0.75939 0.76173 Alpha virt. eigenvalues -- 0.77187 0.77614 0.78630 0.79077 0.79230 Alpha virt. eigenvalues -- 0.79653 0.79874 0.80271 0.81243 0.81499 Alpha virt. eigenvalues -- 0.82500 0.82803 0.83117 0.83596 0.83704 Alpha virt. eigenvalues -- 0.84289 0.84827 0.85596 0.86148 0.86791 Alpha virt. eigenvalues -- 0.87260 0.87799 0.88552 0.88650 0.88989 Alpha virt. eigenvalues -- 0.89231 0.89968 0.90850 0.90903 0.91399 Alpha virt. eigenvalues -- 0.92590 0.94053 0.94415 0.95350 0.96038 Alpha virt. eigenvalues -- 0.96205 0.96981 0.98109 0.98753 0.99521 Alpha virt. eigenvalues -- 1.00439 1.00641 1.01659 1.02163 1.02646 Alpha virt. eigenvalues -- 1.04360 1.04897 1.05739 1.07668 1.09367 Alpha virt. eigenvalues -- 1.10729 1.12114 1.13005 1.13844 1.14926 Alpha virt. eigenvalues -- 1.15986 1.16131 1.17526 1.17826 1.18519 Alpha virt. eigenvalues -- 1.19321 1.20299 1.21722 1.22396 1.22878 Alpha virt. eigenvalues -- 1.23658 1.23929 1.25140 1.25723 1.26883 Alpha virt. eigenvalues -- 1.28040 1.29490 1.30353 1.31407 1.31758 Alpha virt. eigenvalues -- 1.32339 1.33315 1.34931 1.35739 1.36253 Alpha virt. eigenvalues -- 1.37099 1.37389 1.37475 1.38062 1.38672 Alpha virt. eigenvalues -- 1.38981 1.39141 1.39653 1.40145 1.41558 Alpha virt. eigenvalues -- 1.43621 1.43929 1.44114 1.45220 1.45922 Alpha virt. eigenvalues -- 1.46804 1.48290 1.48894 1.49945 1.50385 Alpha virt. eigenvalues -- 1.51888 1.52867 1.53064 1.54281 1.55193 Alpha virt. eigenvalues -- 1.57512 1.59399 1.61787 1.62440 1.62979 Alpha virt. eigenvalues -- 1.64618 1.65567 1.67677 1.69054 1.70451 Alpha virt. eigenvalues -- 1.72483 1.73403 1.74871 1.75261 1.75556 Alpha virt. eigenvalues -- 1.76632 1.76959 1.77535 1.78969 1.79690 Alpha virt. eigenvalues -- 1.80486 1.80685 1.81425 1.81692 1.82427 Alpha virt. eigenvalues -- 1.83044 1.83257 1.84888 1.85805 1.86157 Alpha virt. eigenvalues -- 1.87503 1.88679 1.89319 1.90020 1.91566 Alpha virt. eigenvalues -- 1.91757 1.92830 1.93020 1.93246 1.93686 Alpha virt. eigenvalues -- 1.93965 1.94267 1.95617 1.96000 1.96908 Alpha virt. eigenvalues -- 1.97016 1.97997 1.98363 1.99108 1.99949 Alpha virt. eigenvalues -- 2.00647 2.01488 2.02361 2.04268 2.05215 Alpha virt. eigenvalues -- 2.05744 2.05979 2.06715 2.06875 2.08093 Alpha virt. eigenvalues -- 2.09302 2.09931 2.10362 2.10927 2.11809 Alpha virt. eigenvalues -- 2.12643 2.12951 2.15335 2.15462 2.16310 Alpha virt. eigenvalues -- 2.18637 2.19154 2.21057 2.22065 2.22609 Alpha virt. eigenvalues -- 2.23769 2.24520 2.24740 2.25586 2.26037 Alpha virt. eigenvalues -- 2.26833 2.27466 2.27868 2.28672 2.28958 Alpha virt. eigenvalues -- 2.29587 2.31003 2.31121 2.32939 2.33475 Alpha virt. eigenvalues -- 2.35228 2.35386 2.35600 2.37159 2.37646 Alpha virt. eigenvalues -- 2.38944 2.39897 2.40224 2.40893 2.41558 Alpha virt. eigenvalues -- 2.41990 2.44125 2.44939 2.45383 2.46450 Alpha virt. eigenvalues -- 2.47358 2.48600 2.48962 2.49610 2.50345 Alpha virt. eigenvalues -- 2.50907 2.52391 2.53354 2.53613 2.55173 Alpha virt. eigenvalues -- 2.56470 2.57179 2.57671 2.57956 2.58245 Alpha virt. eigenvalues -- 2.58790 2.59329 2.59731 2.60992 2.61652 Alpha virt. eigenvalues -- 2.62070 2.63982 2.64173 2.65200 2.65942 Alpha virt. eigenvalues -- 2.66989 2.68404 2.68902 2.69090 2.69481 Alpha virt. eigenvalues -- 2.72168 2.72888 2.74429 2.75444 2.76017 Alpha virt. eigenvalues -- 2.76593 2.77924 2.79135 2.79754 2.82378 Alpha virt. eigenvalues -- 2.83029 2.83728 2.84415 2.86279 2.88808 Alpha virt. eigenvalues -- 2.89413 2.91184 2.91585 2.92930 2.94935 Alpha virt. eigenvalues -- 2.97457 2.98092 3.01553 3.04547 3.05215 Alpha virt. eigenvalues -- 3.05830 3.06566 3.08769 3.09936 3.12319 Alpha virt. eigenvalues -- 3.13546 3.17786 3.18995 3.19119 3.19561 Alpha virt. eigenvalues -- 3.24091 3.25576 3.26682 3.30324 3.31732 Alpha virt. eigenvalues -- 3.35273 3.36008 3.38324 3.39841 3.45614 Alpha virt. eigenvalues -- 3.46165 3.46868 3.47481 3.49806 3.51826 Alpha virt. eigenvalues -- 3.53097 3.55821 3.56953 3.77578 3.81294 Alpha virt. eigenvalues -- 3.83305 3.95033 4.02420 4.05612 4.07499 Alpha virt. eigenvalues -- 4.08503 4.09392 4.13299 4.14191 4.14995 Alpha virt. eigenvalues -- 4.17112 4.18602 4.22948 4.27819 4.31809 Alpha virt. eigenvalues -- 4.35463 4.36469 4.40895 4.41289 4.42728 Alpha virt. eigenvalues -- 4.43506 4.47863 4.51539 4.59923 4.62781 Alpha virt. eigenvalues -- 4.63334 4.75808 4.85294 4.89949 5.33081 Alpha virt. eigenvalues -- 5.76023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.363785 -0.000089 -0.000000 -0.000001 0.000075 -0.085638 2 F -0.000089 9.120528 -0.000001 0.000017 -0.002071 -0.000000 3 F -0.000000 -0.000001 9.084447 0.000000 -0.000000 -0.000000 4 O -0.000001 0.000017 0.000000 8.211118 -0.005221 0.003423 5 N 0.000075 -0.002071 -0.000000 -0.005221 6.757929 0.000019 6 N -0.085638 -0.000000 -0.000000 0.003423 0.000019 6.879880 7 N -0.000003 -0.000007 -0.000000 -0.013620 0.263415 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075544 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003404 -0.000015 0.000000 0.223489 -0.040794 -0.003670 11 C -0.063816 -0.005009 -0.000000 -0.063542 0.003889 -0.065027 12 C 0.002867 -0.000461 0.000000 -0.045404 0.241928 -0.004350 13 C -0.000256 -0.059355 0.000026 -0.056954 -0.012205 0.000053 14 C 0.003577 0.000079 -0.000000 -0.003806 -0.000093 -0.007455 15 C 0.294561 -0.000043 0.000000 -0.004534 0.000487 0.447075 16 C -0.000067 0.265390 0.003434 0.003456 -0.000280 -0.000002 17 C 0.000005 0.003074 0.003276 -0.008424 0.000489 0.000003 18 C -0.083747 -0.000000 -0.000000 0.000348 -0.000006 0.429539 19 C -0.000001 -0.039012 -0.038227 -0.000052 -0.000001 0.000000 20 C -0.000000 -0.000022 -0.041747 0.001005 0.000015 0.000000 21 C -0.000005 0.001086 0.000000 -0.000221 0.377887 -0.000000 22 C 0.317936 0.000000 0.000000 -0.000012 -0.000001 -0.111538 23 C -0.000000 0.002570 0.289159 -0.000017 0.000013 0.000000 24 C 0.003505 -0.000000 -0.000000 0.000024 -0.000000 -0.068344 25 C 0.000000 -0.000003 0.000000 0.000198 -0.107194 -0.000000 26 C 0.000249 0.000000 0.000000 0.000000 0.000000 0.005108 27 C 0.000159 -0.000000 0.000000 -0.000120 0.000000 -0.009334 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000020 -0.000000 0.000000 -0.000000 0.000000 0.000871 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000015 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001094 0.010448 0.000000 0.003382 0.000013 0.004066 33 H -0.001822 0.000219 0.000000 -0.000629 -0.035606 0.002419 34 H 0.002946 0.009823 0.000000 0.003893 -0.031580 0.000245 35 H 0.000291 -0.000001 -0.000000 0.007821 -0.000002 0.008530 36 H -0.000182 0.000003 0.000000 -0.000621 -0.000001 0.000309 37 H 0.000953 0.000000 0.000000 0.000259 0.000001 -0.000316 38 H 0.000012 0.000002 0.000000 0.288508 -0.007097 -0.000004 39 H 0.000000 -0.000021 -0.000022 0.020625 0.000045 -0.000000 40 H 0.000000 -0.000734 -0.001775 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001109 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002769 -0.000000 0.000000 -0.045632 0.000000 43 H -0.030699 0.000000 -0.000000 -0.000000 0.000000 0.004444 44 H 0.000000 -0.000000 0.000000 0.000004 0.005380 0.000000 45 H -0.000033 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000134 -0.000000 -0.000000 0.000517 -0.000000 0.017357 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.003404 -0.063816 0.002867 2 F -0.000007 0.000040 0.000000 -0.000015 -0.005009 -0.000461 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013620 -0.000010 -0.000000 0.223489 -0.063542 -0.045404 5 N 0.263415 -0.075544 0.000000 -0.040794 0.003889 0.241928 6 N 0.000002 0.000000 -0.000000 -0.003670 -0.065027 -0.004350 7 N 6.830445 -0.062266 -0.000000 0.000618 0.000096 -0.059266 8 N -0.062266 6.729224 0.000000 -0.000148 0.000000 0.005841 9 N -0.000000 0.000000 6.696959 -0.000000 0.000000 0.000000 10 C 0.000618 -0.000148 -0.000000 4.970165 0.349317 0.334574 11 C 0.000096 0.000000 0.000000 0.349317 5.109223 -0.052229 12 C -0.059266 0.005841 0.000000 0.334574 -0.052229 5.025721 13 C -0.001377 -0.000790 -0.000000 0.279971 -0.066229 -0.068245 14 C -0.000002 0.000000 -0.000000 -0.043338 0.364312 0.005577 15 C -0.000022 0.000000 0.000000 -0.040581 0.324114 -0.008711 16 C 0.000079 -0.000353 0.000000 -0.047678 0.000306 -0.006878 17 C 0.000723 -0.000098 -0.000000 -0.042771 -0.005068 0.004995 18 C 0.000000 -0.000000 -0.000000 0.000324 0.004938 -0.000184 19 C -0.000007 -0.000045 0.000000 0.005645 0.000100 -0.000206 20 C -0.000091 0.000020 0.000000 0.006181 -0.000070 -0.000116 21 C -0.106607 0.503923 0.000000 -0.002346 -0.000017 -0.035816 22 C 0.000000 -0.000000 -0.000000 0.000067 0.002675 -0.000303 23 C 0.000010 -0.000004 0.000000 -0.000080 0.000000 0.000005 24 C 0.000000 0.000000 0.000015 -0.000004 -0.000074 0.000016 25 C 0.457111 0.460128 0.000000 0.000493 0.000009 0.008893 26 C 0.000000 0.000000 -0.000093 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000092 -0.000003 -0.000021 0.000000 28 C -0.000000 -0.000000 -0.000013 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000040 0.000000 -0.000001 -0.000000 30 C 0.000000 0.000000 -0.098847 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.896939 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.034609 0.379066 -0.005106 33 H 0.000091 -0.000208 -0.000000 -0.036602 -0.009549 0.374675 34 H 0.004287 0.000245 0.000000 -0.025881 -0.002587 0.362951 35 H 0.000001 0.000000 -0.000000 -0.008280 -0.032631 0.000267 36 H 0.000001 -0.000000 0.000000 -0.006632 -0.032751 0.000085 37 H 0.000000 0.000000 0.000000 0.004752 -0.030095 -0.000075 38 H 0.049279 0.000249 -0.000000 -0.031412 0.006945 -0.007931 39 H -0.000047 -0.000001 -0.000000 -0.014448 -0.000227 0.000586 40 H 0.000000 -0.000001 0.000000 -0.000090 0.000002 -0.000000 41 H -0.000001 0.000000 0.000000 -0.000103 0.000001 0.000001 42 H 0.003262 -0.029352 0.000000 0.000023 0.000008 0.001564 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000035 0.000001 44 H -0.049758 -0.041924 -0.000000 0.000007 0.000000 -0.000157 45 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000004 -0.000077 -0.000003 47 H -0.000000 -0.000000 0.000574 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000540 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000256 0.003577 0.294561 -0.000067 0.000005 -0.083747 2 F -0.059355 0.000079 -0.000043 0.265390 0.003074 -0.000000 3 F 0.000026 -0.000000 0.000000 0.003434 0.003276 -0.000000 4 O -0.056954 -0.003806 -0.004534 0.003456 -0.008424 0.000348 5 N -0.012205 -0.000093 0.000487 -0.000280 0.000489 -0.000006 6 N 0.000053 -0.007455 0.447075 -0.000002 0.000003 0.429539 7 N -0.001377 -0.000002 -0.000022 0.000079 0.000723 0.000000 8 N -0.000790 0.000000 0.000000 -0.000353 -0.000098 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.279971 -0.043338 -0.040581 -0.047678 -0.042771 0.000324 11 C -0.066229 0.364312 0.324114 0.000306 -0.005068 0.004938 12 C -0.068245 0.005577 -0.008711 -0.006878 0.004995 -0.000184 13 C 5.222879 -0.012309 0.005667 0.418550 0.508095 0.000013 14 C -0.012309 4.946075 -0.051570 -0.000630 0.000040 0.000248 15 C 0.005667 -0.051570 5.144055 0.000206 -0.000135 -0.056596 16 C 0.418550 -0.000630 0.000206 4.667212 -0.017507 -0.000000 17 C 0.508095 0.000040 -0.000135 -0.017507 4.938727 -0.000000 18 C 0.000013 0.000248 -0.056596 -0.000000 -0.000000 4.712673 19 C -0.076311 -0.000028 0.000001 0.443665 -0.037051 0.000000 20 C -0.038144 -0.000077 0.000002 -0.035181 0.445922 -0.000000 21 C 0.002482 -0.000000 -0.000007 0.003978 -0.000207 0.000000 22 C -0.000001 -0.000059 -0.070145 0.000000 -0.000000 0.504633 23 C -0.029324 0.000017 -0.000000 0.002284 -0.007686 0.000000 24 C 0.000000 -0.000004 0.014887 0.000000 -0.000000 0.335848 25 C 0.000889 0.000000 0.000000 0.000071 0.000682 -0.000000 26 C 0.000000 -0.000000 -0.000077 -0.000000 -0.000000 -0.047540 27 C -0.000000 -0.000008 -0.000193 0.000000 0.000000 -0.038518 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006762 29 C -0.000000 -0.000000 -0.000029 0.000000 0.000000 0.007397 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000751 31 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 32 H -0.010892 -0.032167 -0.036310 0.001488 0.000200 -0.000101 33 H 0.006317 -0.000183 0.003892 0.000143 -0.000083 0.001378 34 H -0.004384 -0.000036 0.000762 0.001694 -0.000518 -0.000020 35 H -0.000531 0.393128 -0.010763 -0.000033 0.000448 0.000106 36 H 0.007491 0.380408 0.005990 0.000508 0.002618 -0.000003 37 H 0.000078 0.383645 -0.002202 0.000033 -0.000007 -0.000072 38 H 0.000238 -0.000025 0.000014 0.000141 0.000224 -0.000000 39 H -0.038438 0.000535 -0.000030 0.005569 0.369324 -0.000000 40 H 0.005642 0.000000 -0.000000 -0.029892 -0.000179 -0.000000 41 H 0.003984 -0.000001 -0.000000 0.000298 -0.032179 -0.000000 42 H -0.000038 -0.000000 0.000001 -0.000225 -0.000017 -0.000000 43 H -0.000000 0.000001 0.002397 -0.000000 0.000000 -0.004289 44 H 0.000010 0.000000 -0.000000 0.000001 0.000011 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.012104 46 H 0.000001 -0.000002 -0.000435 -0.000000 0.000000 -0.012555 47 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000182 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000183 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000005 0.317936 -0.000000 0.003505 2 F -0.039012 -0.000022 0.001086 0.000000 0.002570 -0.000000 3 F -0.038227 -0.041747 0.000000 0.000000 0.289159 -0.000000 4 O -0.000052 0.001005 -0.000221 -0.000012 -0.000017 0.000024 5 N -0.000001 0.000015 0.377887 -0.000001 0.000013 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.111538 0.000000 -0.068344 7 N -0.000007 -0.000091 -0.106607 0.000000 0.000010 0.000000 8 N -0.000045 0.000020 0.503923 -0.000000 -0.000004 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000015 10 C 0.005645 0.006181 -0.002346 0.000067 -0.000080 -0.000004 11 C 0.000100 -0.000070 -0.000017 0.002675 0.000000 -0.000074 12 C -0.000206 -0.000116 -0.035816 -0.000303 0.000005 0.000016 13 C -0.076311 -0.038144 0.002482 -0.000001 -0.029324 0.000000 14 C -0.000028 -0.000077 -0.000000 -0.000059 0.000017 -0.000004 15 C 0.000001 0.000002 -0.000007 -0.070145 -0.000000 0.014887 16 C 0.443665 -0.035181 0.003978 0.000000 0.002284 0.000000 17 C -0.037051 0.445922 -0.000207 -0.000000 -0.007686 -0.000000 18 C 0.000000 -0.000000 0.000000 0.504633 0.000000 0.335848 19 C 5.206291 -0.083685 0.000186 0.000000 0.452637 0.000000 20 C -0.083685 5.050625 0.000046 0.000000 0.503000 -0.000000 21 C 0.000186 0.000046 4.688278 0.000000 -0.000107 -0.000000 22 C 0.000000 0.000000 0.000000 5.433147 -0.000000 -0.075696 23 C 0.452637 0.503000 -0.000107 -0.000000 4.494327 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.075696 -0.000000 4.851077 25 C -0.000021 -0.000034 -0.120160 0.000000 0.000003 0.000000 26 C 0.000000 -0.000000 0.000000 -0.020412 0.000000 0.539977 27 C -0.000000 0.000000 0.000000 0.012713 -0.000000 0.489511 28 C -0.000000 0.000000 0.000000 0.000114 -0.000000 -0.023438 29 C -0.000000 0.000000 0.000000 -0.000231 0.000000 -0.027513 30 C 0.000000 -0.000000 -0.000000 0.000005 0.000000 -0.024160 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001293 32 H 0.000053 0.000036 -0.000018 0.000102 -0.000028 0.000003 33 H 0.000004 0.000002 0.002328 0.000016 -0.000000 -0.000049 34 H 0.000325 0.000004 -0.002501 -0.000114 -0.000007 0.000000 35 H 0.000001 0.000006 0.000000 0.000036 -0.000000 -0.000037 36 H -0.000121 0.000035 0.000000 0.000002 -0.000011 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000054 -0.000000 0.000001 38 H 0.000007 -0.000080 0.001043 0.000002 -0.000006 -0.000001 39 H 0.000162 -0.029236 0.000000 0.000000 0.003245 -0.000000 40 H 0.359554 0.005777 0.000010 0.000000 -0.029687 -0.000000 41 H 0.006005 0.370187 0.000000 0.000000 -0.034924 -0.000000 42 H -0.000054 0.000006 0.390957 -0.000000 -0.000004 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.360298 0.000000 -0.006989 44 H 0.000000 0.000001 0.006187 -0.000000 -0.000000 -0.000000 45 H -0.000000 -0.000000 -0.000000 0.004881 0.000000 -0.036281 46 H 0.000000 -0.000000 -0.000000 0.000715 0.000000 -0.039959 47 H -0.000000 0.000000 -0.000000 0.000005 -0.000000 0.003030 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.003240 25 26 27 28 29 30 1 S 0.000000 0.000249 0.000159 0.000001 0.000020 -0.000001 2 F -0.000003 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000198 0.000000 -0.000120 -0.000000 -0.000000 0.000000 5 N -0.107194 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.005108 -0.009334 -0.000117 0.000871 -0.000015 7 N 0.457111 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.460128 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000093 -0.000092 -0.000013 0.000040 -0.098847 10 C 0.000493 -0.000000 -0.000003 -0.000000 0.000000 0.000000 11 C 0.000009 0.000003 -0.000021 -0.000000 -0.000001 0.000000 12 C 0.008893 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000889 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000008 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000077 -0.000193 0.000003 -0.000029 0.000001 16 C 0.000071 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000682 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.047540 -0.038518 0.006762 0.007397 0.000751 19 C -0.000021 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000034 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.120160 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.020412 0.012713 0.000114 -0.000231 0.000005 23 C 0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.539977 0.489511 -0.023438 -0.027513 -0.024160 25 C 4.661681 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.940996 -0.067056 0.510667 -0.049435 -0.037349 27 C 0.000000 -0.067056 4.978458 -0.048119 0.482860 -0.033265 28 C 0.000000 0.510667 -0.048119 4.831672 -0.030623 0.537467 29 C -0.000000 -0.049435 0.482860 -0.030623 4.862160 0.532682 30 C -0.000000 -0.037349 -0.033265 0.537467 0.532682 4.905702 31 C 0.000000 0.005305 0.004924 -0.039715 -0.039983 0.239162 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000094 -0.000001 -0.000006 -0.000000 0.000000 0.000000 34 H -0.000303 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000022 -0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000305 -0.000000 0.000001 0.000000 0.000000 -0.000000 39 H 0.000013 -0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.005522 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002772 -0.000221 0.000093 0.000003 0.000000 44 H 0.403801 -0.000000 0.000000 -0.000000 0.000000 0.000000 45 H -0.000000 0.369843 0.005179 -0.033926 0.000519 0.003770 46 H -0.000000 0.005046 0.373513 0.000443 -0.035193 0.003840 47 H 0.000000 -0.029913 0.000576 0.376782 0.004366 -0.039946 48 H 0.000000 0.000550 -0.029897 0.004414 0.377896 -0.041331 31 32 33 34 35 36 1 S -0.000000 -0.001094 -0.001822 0.002946 0.000291 -0.000182 2 F 0.000000 0.010448 0.000219 0.009823 -0.000001 0.000003 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003382 -0.000629 0.003893 0.007821 -0.000621 5 N -0.000000 0.000013 -0.035606 -0.031580 -0.000002 -0.000001 6 N -0.000000 0.004066 0.002419 0.000245 0.008530 0.000309 7 N -0.000000 0.000006 0.000091 0.004287 0.000001 0.000001 8 N -0.000000 -0.000000 -0.000208 0.000245 0.000000 -0.000000 9 N 0.896939 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034609 -0.036602 -0.025881 -0.008280 -0.006632 11 C 0.000000 0.379066 -0.009549 -0.002587 -0.032631 -0.032751 12 C 0.000000 -0.005106 0.374675 0.362951 0.000267 0.000085 13 C -0.000000 -0.010892 0.006317 -0.004384 -0.000531 0.007491 14 C 0.000000 -0.032167 -0.000183 -0.000036 0.393128 0.380408 15 C 0.000000 -0.036310 0.003892 0.000762 -0.010763 0.005990 16 C 0.000000 0.001488 0.000143 0.001694 -0.000033 0.000508 17 C -0.000000 0.000200 -0.000083 -0.000518 0.000448 0.002618 18 C 0.000002 -0.000101 0.001378 -0.000020 0.000106 -0.000003 19 C 0.000000 0.000053 0.000004 0.000325 0.000001 -0.000121 20 C -0.000000 0.000036 0.000002 0.000004 0.000006 0.000035 21 C -0.000000 -0.000018 0.002328 -0.002501 0.000000 0.000000 22 C -0.000000 0.000102 0.000016 -0.000114 0.000036 0.000002 23 C 0.000000 -0.000028 -0.000000 -0.000007 -0.000000 -0.000011 24 C 0.001293 0.000003 -0.000049 0.000000 -0.000037 -0.000000 25 C 0.000000 0.000000 0.000094 -0.000303 -0.000000 0.000000 26 C 0.005305 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004924 0.000000 -0.000006 0.000000 -0.000022 0.000000 28 C -0.039715 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.039983 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.239162 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.695448 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.589042 0.000221 0.002798 0.004659 -0.002807 33 H -0.000000 0.000221 0.538443 -0.021985 0.000025 -0.000000 34 H -0.000000 0.002798 -0.021985 0.545104 -0.000001 -0.000002 35 H -0.000000 0.004659 0.000025 -0.000001 0.537872 -0.025875 36 H -0.000000 -0.002807 -0.000000 -0.000002 -0.025875 0.575961 37 H 0.000000 -0.004397 0.000001 -0.000010 -0.027095 -0.027285 38 H -0.000000 -0.000204 0.000599 0.000125 -0.000166 -0.000065 39 H 0.000000 -0.000019 -0.000021 -0.000035 0.000076 0.000062 40 H 0.000000 0.000006 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 42 H 0.000000 -0.000009 -0.000069 0.001952 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000008 0.000001 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000004 0.000005 -0.000000 -0.000000 45 H -0.000225 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000194 0.000000 0.000040 -0.000000 0.000242 -0.000000 47 H -0.006358 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.006602 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000953 0.000012 0.000000 0.000000 0.000000 -0.000001 2 F 0.000000 0.000002 -0.000021 -0.000734 0.000001 0.002769 3 F 0.000000 0.000000 -0.000022 -0.001775 -0.001109 -0.000000 4 O 0.000259 0.288508 0.020625 0.000000 0.000004 0.000000 5 N 0.000001 -0.007097 0.000045 0.000001 -0.000001 -0.045632 6 N -0.000316 -0.000004 -0.000000 -0.000000 -0.000000 0.000000 7 N 0.000000 0.049279 -0.000047 0.000000 -0.000001 0.003262 8 N 0.000000 0.000249 -0.000001 -0.000001 0.000000 -0.029352 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004752 -0.031412 -0.014448 -0.000090 -0.000103 0.000023 11 C -0.030095 0.006945 -0.000227 0.000002 0.000001 0.000008 12 C -0.000075 -0.007931 0.000586 -0.000000 0.000001 0.001564 13 C 0.000078 0.000238 -0.038438 0.005642 0.003984 -0.000038 14 C 0.383645 -0.000025 0.000535 0.000000 -0.000001 -0.000000 15 C -0.002202 0.000014 -0.000030 -0.000000 -0.000000 0.000001 16 C 0.000033 0.000141 0.005569 -0.029892 0.000298 -0.000225 17 C -0.000007 0.000224 0.369324 -0.000179 -0.032179 -0.000017 18 C -0.000072 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000162 0.359554 0.006005 -0.000054 20 C 0.000002 -0.000080 -0.029236 0.005777 0.370187 0.000006 21 C 0.000000 0.001043 0.000000 0.000010 0.000000 0.390957 22 C -0.000054 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003245 -0.029687 -0.034924 -0.000004 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000305 0.000013 -0.000001 0.000000 0.005522 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004397 -0.000204 -0.000019 0.000006 0.000000 -0.000009 33 H 0.000001 0.000599 -0.000021 -0.000000 -0.000000 -0.000069 34 H -0.000010 0.000125 -0.000035 -0.000001 -0.000000 0.001952 35 H -0.027095 -0.000166 0.000076 0.000000 -0.000000 0.000000 36 H -0.027285 -0.000065 0.000062 -0.000001 -0.000004 -0.000000 37 H 0.577137 0.000003 0.000012 0.000000 0.000000 0.000000 38 H 0.000003 0.362627 -0.000360 -0.000000 0.000002 -0.000018 39 H 0.000012 -0.000360 0.547368 0.000010 -0.004933 0.000000 40 H 0.000000 -0.000000 0.000010 0.542910 -0.000121 0.000031 41 H 0.000000 0.000002 -0.004933 -0.000121 0.556464 -0.000000 42 H 0.000000 -0.000018 0.000000 0.000031 -0.000000 0.506548 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000028 -0.000002 -0.000000 -0.000000 -0.000125 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030699 0.000000 -0.000033 0.000134 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000517 -0.000000 -0.000000 5 N 0.000000 0.005380 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004444 0.000000 0.000009 0.017357 0.000001 -0.000002 7 N 0.000000 -0.049758 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041924 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000574 0.000540 10 C 0.000000 0.000007 -0.000000 0.000004 0.000000 -0.000000 11 C -0.000035 0.000000 0.000000 -0.000077 0.000000 0.000000 12 C 0.000001 -0.000157 0.000000 -0.000003 -0.000000 0.000000 13 C -0.000000 0.000010 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000002 -0.000000 -0.000000 15 C 0.002397 -0.000000 -0.000001 -0.000435 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000011 -0.000000 0.000000 0.000000 0.000000 18 C -0.004289 0.000000 -0.012104 -0.012555 -0.000182 -0.000183 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006187 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.360298 -0.000000 0.004881 0.000715 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.006989 -0.000000 -0.036281 -0.039959 0.003030 0.003240 25 C 0.000000 0.403801 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002772 -0.000000 0.369843 0.005046 -0.029913 0.000550 27 C -0.000221 0.000000 0.005179 0.373513 0.000576 -0.029897 28 C 0.000093 -0.000000 -0.033926 0.000443 0.376782 0.004414 29 C 0.000003 0.000000 0.000519 -0.035193 0.004366 0.377896 30 C 0.000000 0.000000 0.003770 0.003840 -0.039946 -0.041331 31 C 0.000000 0.000000 -0.000225 -0.000194 -0.006358 -0.006602 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000040 0.000000 -0.000000 34 H 0.000001 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000242 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000028 -0.000000 0.000002 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000125 -0.000000 -0.000000 0.000000 0.000000 43 H 0.501629 -0.000000 0.002391 -0.000011 -0.000001 0.000000 44 H -0.000000 0.531082 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002391 -0.000000 0.579619 -0.000143 -0.005015 0.000016 46 H -0.000011 -0.000000 -0.000143 0.544710 0.000015 -0.004774 47 H -0.000001 0.000000 -0.005015 0.000015 0.556076 -0.000146 48 H 0.000000 0.000000 0.000016 -0.004774 -0.000146 0.555584 Mulliken charges: 1 1 S 0.279780 2 F -0.309203 3 F -0.297462 4 O -0.564902 5 N -0.288260 6 N -0.447541 7 N -0.316353 8 N -0.488928 9 N -0.496020 10 C 0.207260 11 C -0.115948 12 C -0.075109 13 C 0.013396 14 C -0.325847 15 C 0.038272 16 C 0.320221 17 C -0.126927 18 C 0.251141 19 C -0.199814 20 C -0.154389 21 C 0.289618 22 C -0.358782 23 C 0.354616 24 C 0.060124 25 C 0.228432 26 C -0.128641 27 C -0.121022 28 C -0.092468 29 C -0.085808 30 C 0.051533 31 C 0.250005 32 H 0.132169 33 H 0.175918 34 H 0.152804 35 H 0.151929 36 H 0.122889 37 H 0.124733 38 H 0.337679 39 H 0.140208 40 H 0.148540 41 H 0.136428 42 H 0.162899 43 H 0.168226 44 H 0.145508 45 H 0.121499 46 H 0.146772 47 H 0.140136 48 H 0.140691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.279780 2 F -0.309203 3 F -0.297462 4 O -0.227223 5 N -0.288260 6 N -0.447541 7 N -0.316353 8 N -0.488928 9 N -0.496020 10 C 0.207260 11 C 0.016221 12 C 0.253612 13 C 0.013396 14 C 0.073703 15 C 0.038272 16 C 0.320221 17 C 0.013281 18 C 0.251141 19 C -0.051275 20 C -0.017961 21 C 0.452517 22 C -0.190556 23 C 0.354616 24 C 0.060124 25 C 0.373940 26 C -0.007142 27 C 0.025750 28 C 0.047668 29 C 0.054884 30 C 0.051533 31 C 0.250005 Electronic spatial extent (au): = 17094.2297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4731 Y= -3.0112 Z= 4.3017 Tot= 6.8979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.0917 YY= -188.3570 ZZ= -166.7010 XY= -3.6248 XZ= 24.9264 YZ= -5.0768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0418 YY= 11.6929 ZZ= 33.3489 XY= -3.6248 XZ= 24.9264 YZ= -5.0768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -539.0533 YYY= 18.1033 ZZZ= -44.6322 XYY= 7.5603 XXY= -130.0904 XXZ= 199.5192 XZZ= -26.7099 YZZ= 12.3086 YYZ= -36.7383 XYZ= 24.7755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24543.6845 YYYY= -2690.2066 ZZZZ= -1980.8941 XXXY= -495.3543 XXXZ= 1551.6739 YYYX= 391.8012 YYYZ= 48.2543 ZZZX= 59.4186 ZZZY= 135.7868 XXYY= -3758.6459 XXZZ= -3357.0631 YYZZ= -789.4683 XXYZ= 80.6385 YYXZ= 66.0984 ZZXY= 2.2020 N-N= 3.121086093688D+03 E-N=-1.044584598241D+04 KE= 1.783989852571D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000568150 0.000253711 -0.000686632 2 9 -0.000145106 0.000009708 -0.000716837 3 9 -0.001338773 -0.000131833 -0.000351815 4 8 0.000663106 0.000714194 -0.000804132 5 7 -0.001125027 0.000478327 0.000492606 6 7 0.000420674 0.000223278 -0.000924241 7 7 -0.000571634 0.000695302 0.000282268 8 7 -0.000273290 0.000639864 -0.000542628 9 7 0.000589974 0.000195528 -0.000280971 10 6 -0.000646436 -0.000449531 0.000988690 11 6 -0.000292357 -0.000034974 0.000314994 12 6 0.000227959 -0.000676520 0.000432960 13 6 0.000142819 0.000068300 -0.000240381 14 6 -0.000111837 -0.000017726 0.000219369 15 6 -0.000954164 -0.000365152 0.001136714 16 6 0.000165708 -0.000152536 0.000872939 17 6 0.000330046 0.000015323 0.000098545 18 6 0.000083917 -0.000049797 0.000388198 19 6 -0.000455618 0.000001331 0.000027319 20 6 -0.000557350 0.000035978 -0.000461683 21 6 0.001185490 -0.002301608 0.001334420 22 6 0.000042938 -0.000092238 0.000076664 23 6 0.001983759 0.000161497 0.000569551 24 6 -0.000308118 -0.000013620 0.000077456 25 6 0.000583005 0.000834124 -0.001644121 26 6 0.000253606 -0.000230387 0.000701948 27 6 0.000169303 0.000048420 -0.000086583 28 6 0.000738527 -0.000004455 0.000407165 29 6 -0.000071029 0.000342699 -0.001192547 30 6 -0.000267687 -0.000094606 0.000151771 31 6 -0.001047770 -0.000316824 0.000406529 32 1 0.000240380 -0.000007556 -0.000271505 33 1 -0.000182271 0.000197445 0.000225787 34 1 0.000118936 0.000182475 -0.000136059 35 1 -0.000073161 -0.000257776 -0.000208612 36 1 0.000075600 -0.000022760 -0.000034192 37 1 -0.000067015 0.000066112 0.000006866 38 1 -0.000280284 -0.000138984 -0.000301598 39 1 -0.000329790 0.000054107 -0.000199314 40 1 0.000042887 -0.000035231 0.000135760 41 1 0.000182714 0.000022765 -0.000115000 42 1 0.000158954 -0.000004611 0.000025471 43 1 0.000001868 -0.000060695 0.000157480 44 1 0.000038152 0.000052263 -0.000142987 45 1 0.000107494 0.000138155 -0.000186447 46 1 0.000436135 0.000175437 -0.000242998 47 1 -0.000210570 -0.000107770 0.000234975 48 1 -0.000242813 -0.000039155 0.000004837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301608 RMS 0.000521184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955609 RMS 0.000329155 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00415 0.00422 0.00773 Eigenvalues --- 0.01125 0.01210 0.01307 0.01460 0.01648 Eigenvalues --- 0.01720 0.01720 0.01735 0.01768 0.01841 Eigenvalues --- 0.02029 0.02119 0.02121 0.02183 0.02191 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02228 Eigenvalues --- 0.02257 0.02262 0.02282 0.02285 0.02291 Eigenvalues --- 0.02306 0.02314 0.02320 0.02333 0.02411 Eigenvalues --- 0.02517 0.02566 0.02597 0.03971 0.04446 Eigenvalues --- 0.04779 0.04956 0.05470 0.05671 0.05790 Eigenvalues --- 0.05804 0.06303 0.06954 0.09226 0.12637 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16498 Eigenvalues --- 0.16717 0.17065 0.18053 0.21998 0.22000 Eigenvalues --- 0.22378 0.22967 0.23129 0.23506 0.23683 Eigenvalues --- 0.23927 0.24000 0.24618 0.24721 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27278 0.28261 0.29749 Eigenvalues --- 0.29798 0.30261 0.32437 0.33614 0.34603 Eigenvalues --- 0.34943 0.34943 0.34972 0.35176 0.35324 Eigenvalues --- 0.35832 0.35927 0.35939 0.35974 0.36013 Eigenvalues --- 0.36044 0.36143 0.36175 0.36327 0.36383 Eigenvalues --- 0.36466 0.39201 0.41291 0.42129 0.42878 Eigenvalues --- 0.43429 0.43709 0.45072 0.45957 0.46064 Eigenvalues --- 0.47298 0.47361 0.47882 0.47966 0.48006 Eigenvalues --- 0.48310 0.48795 0.48831 0.49495 0.52158 Eigenvalues --- 0.53074 0.54054 0.55395 0.57957 0.58847 Eigenvalues --- 0.61832 0.66297 1.28552 RFO step: Lambda=-1.41789510D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03593752 RMS(Int)= 0.00022542 Iteration 2 RMS(Cart)= 0.00045684 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00046 0.00000 -0.00145 -0.00145 3.29850 R2 3.23699 -0.00045 0.00000 -0.00153 -0.00153 3.23546 R3 2.55983 -0.00073 0.00000 -0.00135 -0.00135 2.55848 R4 2.52595 0.00139 0.00000 0.00240 0.00240 2.52835 R5 2.65192 0.00126 0.00000 0.00281 0.00281 2.65473 R6 1.83585 -0.00005 0.00000 -0.00010 -0.00010 1.83575 R7 2.55009 0.00090 0.00000 0.00144 0.00144 2.55153 R8 2.72653 0.00036 0.00000 0.00092 0.00092 2.72745 R9 2.53490 -0.00122 0.00000 -0.00222 -0.00222 2.53268 R10 2.44255 0.00123 0.00000 0.00188 0.00188 2.44443 R11 2.59730 0.00079 0.00000 0.00168 0.00168 2.59897 R12 2.49609 -0.00044 0.00000 -0.00073 -0.00073 2.49536 R13 2.48978 0.00196 0.00000 0.00324 0.00324 2.49302 R14 2.55286 0.00081 0.00000 0.00165 0.00165 2.55450 R15 2.18990 0.00068 0.00000 0.00053 0.00053 2.19043 R16 2.93745 0.00031 0.00000 0.00115 0.00115 2.93860 R17 2.91571 0.00032 0.00000 0.00112 0.00112 2.91683 R18 2.88466 0.00006 0.00000 0.00020 0.00020 2.88486 R19 2.88369 0.00014 0.00000 0.00048 0.00048 2.88416 R20 2.83352 0.00035 0.00000 0.00106 0.00106 2.83458 R21 2.06324 -0.00033 0.00000 -0.00096 -0.00096 2.06228 R22 2.05768 -0.00012 0.00000 -0.00034 -0.00034 2.05734 R23 2.05153 -0.00022 0.00000 -0.00063 -0.00063 2.05089 R24 2.62500 0.00019 0.00000 0.00041 0.00041 2.62541 R25 2.63080 0.00034 0.00000 0.00073 0.00073 2.63153 R26 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R27 2.05768 -0.00005 0.00000 -0.00015 -0.00015 2.05753 R28 2.05721 -0.00008 0.00000 -0.00022 -0.00022 2.05698 R29 2.60775 0.00007 0.00000 0.00013 0.00013 2.60787 R30 2.62186 0.00011 0.00000 0.00025 0.00025 2.62211 R31 2.04061 -0.00007 0.00000 -0.00020 -0.00020 2.04040 R32 2.58572 -0.00006 0.00000 -0.00018 -0.00018 2.58553 R33 2.77109 0.00016 0.00000 0.00043 0.00043 2.77152 R34 2.61458 0.00004 0.00000 0.00007 0.00007 2.61465 R35 2.03858 0.00008 0.00000 0.00021 0.00021 2.03879 R36 2.61246 0.00006 0.00000 0.00011 0.00011 2.61257 R37 2.04013 0.00005 0.00000 0.00015 0.00015 2.04028 R38 2.03573 -0.00003 0.00000 -0.00009 -0.00009 2.03564 R39 2.03359 0.00012 0.00000 0.00034 0.00034 2.03393 R40 2.64105 0.00056 0.00000 0.00122 0.00122 2.64227 R41 2.64160 0.00073 0.00000 0.00157 0.00157 2.64317 R42 2.03487 0.00013 0.00000 0.00037 0.00037 2.03524 R43 2.61026 -0.00012 0.00000 -0.00023 -0.00023 2.61003 R44 2.04346 -0.00022 0.00000 -0.00062 -0.00062 2.04284 R45 2.61182 -0.00022 0.00000 -0.00046 -0.00046 2.61135 R46 2.04122 -0.00024 0.00000 -0.00067 -0.00067 2.04055 R47 2.64201 0.00054 0.00000 0.00117 0.00117 2.64318 R48 2.04176 -0.00005 0.00000 -0.00014 -0.00014 2.04163 R49 2.64013 0.00036 0.00000 0.00077 0.00077 2.64091 R50 2.04197 -0.00002 0.00000 -0.00007 -0.00007 2.04190 R51 2.69836 -0.00048 0.00000 -0.00117 -0.00117 2.69719 A1 1.55705 0.00057 0.00000 0.00173 0.00173 1.55878 A2 1.86585 0.00013 0.00000 0.00083 0.00083 1.86667 A3 2.09040 0.00015 0.00000 0.00096 0.00096 2.09136 A4 1.91108 0.00029 0.00000 0.00089 0.00089 1.91196 A5 2.27190 -0.00043 0.00000 -0.00139 -0.00139 2.27051 A6 1.95667 -0.00035 0.00000 -0.00072 -0.00072 1.95595 A7 1.78755 0.00085 0.00000 0.00290 0.00290 1.79045 A8 1.78933 0.00065 0.00000 0.00371 0.00371 1.79304 A9 1.87296 0.00028 0.00000 0.00281 0.00281 1.87577 A10 1.89613 0.00008 0.00000 0.00128 0.00128 1.89741 A11 1.92852 -0.00024 0.00000 -0.00209 -0.00208 1.92644 A12 1.91860 -0.00020 0.00000 -0.00084 -0.00084 1.91776 A13 1.90877 -0.00005 0.00000 -0.00102 -0.00102 1.90775 A14 1.93774 0.00015 0.00000 -0.00005 -0.00005 1.93769 A15 1.93643 0.00014 0.00000 0.00207 0.00206 1.93848 A16 1.94420 0.00010 0.00000 0.00261 0.00260 1.94680 A17 1.85362 -0.00004 0.00000 -0.00123 -0.00122 1.85240 A18 1.92088 0.00002 0.00000 0.00162 0.00161 1.92249 A19 1.92053 -0.00020 0.00000 -0.00407 -0.00407 1.91646 A20 1.88643 -0.00002 0.00000 -0.00131 -0.00131 1.88511 A21 1.93059 0.00001 0.00000 0.00018 0.00018 1.93078 A22 1.90440 -0.00021 0.00000 -0.00185 -0.00185 1.90255 A23 1.88404 -0.00001 0.00000 -0.00056 -0.00056 1.88348 A24 1.88240 0.00029 0.00000 0.00282 0.00282 1.88521 A25 1.95383 0.00001 0.00000 0.00037 0.00037 1.95420 A26 1.90817 -0.00009 0.00000 -0.00106 -0.00106 1.90711 A27 2.14462 -0.00028 0.00000 -0.00116 -0.00116 2.14346 A28 2.10579 0.00025 0.00000 0.00098 0.00098 2.10677 A29 2.03274 0.00003 0.00000 0.00018 0.00018 2.03293 A30 1.90829 0.00051 0.00000 0.00356 0.00356 1.91184 A31 1.93107 0.00001 0.00000 -0.00011 -0.00011 1.93096 A32 1.92384 -0.00014 0.00000 -0.00106 -0.00106 1.92278 A33 1.90398 -0.00022 0.00000 -0.00101 -0.00101 1.90297 A34 1.89968 -0.00015 0.00000 -0.00053 -0.00053 1.89916 A35 1.89658 -0.00002 0.00000 -0.00090 -0.00090 1.89568 A36 1.98693 -0.00029 0.00000 -0.00084 -0.00084 1.98608 A37 2.11995 -0.00008 0.00000 -0.00045 -0.00046 2.11949 A38 2.17619 0.00037 0.00000 0.00137 0.00136 2.17756 A39 2.07575 -0.00007 0.00000 -0.00028 -0.00028 2.07547 A40 2.04703 0.00006 0.00000 0.00023 0.00023 2.04727 A41 2.16037 0.00001 0.00000 0.00005 0.00005 2.16043 A42 2.12932 0.00000 0.00000 0.00011 0.00011 2.12944 A43 2.05269 0.00038 0.00000 0.00233 0.00233 2.05502 A44 2.10116 -0.00038 0.00000 -0.00243 -0.00243 2.09873 A45 1.99879 0.00013 0.00000 0.00056 0.00056 1.99935 A46 2.07013 0.00068 0.00000 0.00269 0.00269 2.07281 A47 2.21421 -0.00080 0.00000 -0.00322 -0.00322 2.21098 A48 2.04595 -0.00019 0.00000 -0.00086 -0.00086 2.04509 A49 2.11451 -0.00003 0.00000 -0.00035 -0.00035 2.11416 A50 2.12272 0.00022 0.00000 0.00121 0.00121 2.12393 A51 2.06925 -0.00024 0.00000 -0.00106 -0.00106 2.06819 A52 2.12456 -0.00009 0.00000 -0.00080 -0.00080 2.12375 A53 2.08938 0.00034 0.00000 0.00186 0.00186 2.09125 A54 1.92873 -0.00069 0.00000 -0.00288 -0.00288 1.92585 A55 2.13825 0.00022 0.00000 0.00068 0.00069 2.13894 A56 2.21620 0.00047 0.00000 0.00220 0.00220 2.21840 A57 1.92532 -0.00005 0.00000 -0.00072 -0.00072 1.92460 A58 2.10990 -0.00009 0.00000 -0.00034 -0.00034 2.10955 A59 2.24795 0.00014 0.00000 0.00106 0.00106 2.24902 A60 2.06898 -0.00015 0.00000 -0.00060 -0.00060 2.06838 A61 2.08548 -0.00024 0.00000 -0.00097 -0.00097 2.08450 A62 2.12873 0.00039 0.00000 0.00157 0.00157 2.13030 A63 2.12856 -0.00070 0.00000 -0.00283 -0.00283 2.12573 A64 2.07894 0.00064 0.00000 0.00254 0.00254 2.08148 A65 2.07568 0.00006 0.00000 0.00029 0.00029 2.07597 A66 2.00780 -0.00110 0.00000 -0.00454 -0.00454 2.00326 A67 2.12206 0.00046 0.00000 0.00175 0.00175 2.12381 A68 2.15331 0.00063 0.00000 0.00279 0.00279 2.15611 A69 2.10828 -0.00008 0.00000 -0.00028 -0.00028 2.10800 A70 2.09741 0.00016 0.00000 0.00089 0.00089 2.09830 A71 2.07744 -0.00008 0.00000 -0.00060 -0.00060 2.07685 A72 2.10612 0.00020 0.00000 0.00094 0.00094 2.10706 A73 2.06858 0.00038 0.00000 0.00253 0.00253 2.07111 A74 2.10849 -0.00058 0.00000 -0.00347 -0.00347 2.10501 A75 2.09250 -0.00030 0.00000 -0.00128 -0.00128 2.09122 A76 2.10309 -0.00019 0.00000 -0.00146 -0.00146 2.10162 A77 2.08759 0.00049 0.00000 0.00274 0.00274 2.09034 A78 2.09426 -0.00053 0.00000 -0.00238 -0.00238 2.09188 A79 2.10183 0.00002 0.00000 -0.00037 -0.00037 2.10146 A80 2.08710 0.00052 0.00000 0.00275 0.00275 2.08985 A81 2.08952 0.00066 0.00000 0.00271 0.00271 2.09223 A82 2.09483 -0.00022 0.00000 -0.00089 -0.00089 2.09393 A83 2.09883 -0.00045 0.00000 -0.00181 -0.00182 2.09702 A84 3.14036 0.00001 0.00000 0.00033 0.00033 3.14069 A85 3.14118 -0.00000 0.00000 -0.00004 -0.00004 3.14114 D1 0.00518 -0.00003 0.00000 -0.00086 -0.00086 0.00432 D2 -3.12066 -0.00010 0.00000 -0.00591 -0.00591 -3.12657 D3 -0.00464 0.00003 0.00000 0.00160 0.00160 -0.00304 D4 3.13153 0.00003 0.00000 0.00138 0.00138 3.13291 D5 -2.86146 -0.00024 0.00000 -0.01568 -0.01569 -2.87715 D6 -0.78783 -0.00029 0.00000 -0.01442 -0.01441 -0.80224 D7 1.34193 -0.00021 0.00000 -0.01496 -0.01496 1.32697 D8 3.02397 -0.00004 0.00000 -0.00001 -0.00001 3.02396 D9 0.01760 -0.00004 0.00000 -0.00304 -0.00305 0.01455 D10 -1.02320 -0.00014 0.00000 -0.00511 -0.00511 -1.02830 D11 1.04487 0.00008 0.00000 -0.00269 -0.00269 1.04218 D12 3.11688 -0.00015 0.00000 -0.00531 -0.00531 3.11157 D13 1.95131 -0.00006 0.00000 -0.00109 -0.00109 1.95022 D14 -2.26381 0.00017 0.00000 0.00132 0.00132 -2.26248 D15 -0.19179 -0.00007 0.00000 -0.00130 -0.00130 -0.19309 D16 -0.02427 0.00008 0.00000 0.00343 0.00343 -0.02085 D17 3.11569 0.00009 0.00000 0.00390 0.00390 3.11959 D18 -3.01212 0.00000 0.00000 -0.00029 -0.00030 -3.01242 D19 0.12784 0.00002 0.00000 0.00018 0.00018 0.12802 D20 -0.00415 0.00001 0.00000 -0.00014 -0.00014 -0.00429 D21 3.12111 0.00008 0.00000 0.00508 0.00508 3.12618 D22 0.00043 0.00001 0.00000 0.00145 0.00145 0.00188 D23 -3.13003 -0.00001 0.00000 -0.00079 -0.00079 -3.13082 D24 -0.00589 0.00003 0.00000 0.00190 0.00190 -0.00399 D25 3.12990 0.00004 0.00000 0.00157 0.00157 3.13147 D26 0.01905 -0.00004 0.00000 -0.00205 -0.00205 0.01700 D27 -3.12082 -0.00006 0.00000 -0.00255 -0.00255 -3.12337 D28 -0.00802 0.00001 0.00000 0.00003 0.00004 -0.00798 D29 3.13950 0.00001 0.00000 0.00038 0.00038 3.13987 D30 -0.88025 -0.00010 0.00000 -0.03158 -0.03158 -0.91183 D31 1.26625 0.00009 0.00000 -0.02616 -0.02616 1.24009 D32 -2.96697 0.00009 0.00000 -0.02708 -0.02708 -2.99405 D33 -2.93934 -0.00024 0.00000 -0.03428 -0.03428 -2.97362 D34 -0.79284 -0.00005 0.00000 -0.02886 -0.02886 -0.82170 D35 1.25712 -0.00005 0.00000 -0.02977 -0.02977 1.22735 D36 1.21219 -0.00026 0.00000 -0.03302 -0.03302 1.17917 D37 -2.92450 -0.00006 0.00000 -0.02759 -0.02759 -2.95209 D38 -0.87453 -0.00007 0.00000 -0.02851 -0.02851 -0.90304 D39 1.30163 -0.00018 0.00000 -0.00804 -0.00804 1.29360 D40 -0.77978 -0.00011 0.00000 -0.00761 -0.00761 -0.78739 D41 -2.87961 -0.00018 0.00000 -0.00837 -0.00837 -2.88799 D42 -2.93687 0.00008 0.00000 -0.00438 -0.00438 -2.94125 D43 1.26491 0.00016 0.00000 -0.00396 -0.00396 1.26095 D44 -0.83492 0.00008 0.00000 -0.00472 -0.00472 -0.83964 D45 -0.82251 -0.00002 0.00000 -0.00625 -0.00625 -0.82876 D46 -2.90391 0.00006 0.00000 -0.00583 -0.00583 -2.90975 D47 1.27944 -0.00002 0.00000 -0.00659 -0.00659 1.27284 D48 -2.99529 -0.00006 0.00000 -0.02354 -0.02354 -3.01884 D49 0.15525 -0.00006 0.00000 -0.02379 -0.02379 0.13145 D50 1.22993 -0.00022 0.00000 -0.02511 -0.02511 1.20481 D51 -1.90272 -0.00023 0.00000 -0.02536 -0.02536 -1.92808 D52 -0.89020 -0.00003 0.00000 -0.02335 -0.02335 -0.91355 D53 2.26034 -0.00003 0.00000 -0.02360 -0.02360 2.23674 D54 1.12913 0.00012 0.00000 0.00499 0.00499 1.13412 D55 -0.96825 0.00006 0.00000 0.00403 0.00403 -0.96422 D56 -3.06646 0.00017 0.00000 0.00591 0.00591 -3.06054 D57 -1.03077 -0.00012 0.00000 -0.00092 -0.00092 -1.03169 D58 -3.12815 -0.00017 0.00000 -0.00188 -0.00188 -3.13003 D59 1.05683 -0.00006 0.00000 0.00001 0.00000 1.05683 D60 -3.10784 0.00003 0.00000 0.00222 0.00222 -3.10562 D61 1.07797 -0.00003 0.00000 0.00126 0.00126 1.07923 D62 -1.02024 0.00008 0.00000 0.00314 0.00314 -1.01710 D63 1.88599 -0.00005 0.00000 0.00183 0.00183 1.88782 D64 -1.23808 -0.00012 0.00000 -0.00376 -0.00377 -1.24185 D65 -2.24182 0.00021 0.00000 0.00745 0.00745 -2.23437 D66 0.91729 0.00014 0.00000 0.00186 0.00186 0.91914 D67 -0.14401 -0.00003 0.00000 0.00265 0.00265 -0.14136 D68 3.01510 -0.00010 0.00000 -0.00295 -0.00295 3.01215 D69 0.01360 -0.00004 0.00000 -0.00181 -0.00181 0.01178 D70 -3.13686 -0.00002 0.00000 -0.00069 -0.00069 -3.13755 D71 -3.13659 -0.00004 0.00000 -0.00157 -0.00157 -3.13816 D72 -0.00387 -0.00001 0.00000 -0.00045 -0.00045 -0.00431 D73 3.13378 0.00002 0.00000 0.00080 0.00080 3.13459 D74 -0.00197 -0.00003 0.00000 -0.00130 -0.00130 -0.00327 D75 0.00058 0.00001 0.00000 0.00058 0.00058 0.00116 D76 -3.13517 -0.00003 0.00000 -0.00153 -0.00153 -3.13670 D77 3.13704 0.00003 0.00000 0.00144 0.00144 3.13848 D78 -0.00075 0.00001 0.00000 0.00061 0.00061 -0.00014 D79 0.00419 0.00001 0.00000 0.00034 0.00034 0.00452 D80 -3.13361 -0.00001 0.00000 -0.00050 -0.00050 -3.13410 D81 0.00212 -0.00001 0.00000 -0.00061 -0.00061 0.00152 D82 -3.14101 -0.00001 0.00000 -0.00040 -0.00040 -3.14142 D83 3.13772 0.00004 0.00000 0.00157 0.00156 3.13928 D84 -0.00542 0.00004 0.00000 0.00177 0.00177 -0.00365 D85 0.00346 -0.00003 0.00000 -0.00207 -0.00207 0.00139 D86 -3.13216 -0.00003 0.00000 -0.00183 -0.00183 -3.13398 D87 3.13284 0.00001 0.00000 0.00043 0.00042 3.13327 D88 -0.00278 0.00001 0.00000 0.00067 0.00067 -0.00211 D89 -3.01237 0.00000 0.00000 -0.00034 -0.00034 -3.01270 D90 0.13206 -0.00000 0.00000 -0.00055 -0.00055 0.13151 D91 0.14189 -0.00004 0.00000 -0.00291 -0.00291 0.13897 D92 -2.99688 -0.00004 0.00000 -0.00312 -0.00312 -3.00000 D93 3.14044 0.00001 0.00000 0.00059 0.00059 3.14104 D94 -0.00120 -0.00001 0.00000 -0.00035 -0.00035 -0.00155 D95 -0.00497 0.00003 0.00000 0.00143 0.00143 -0.00354 D96 3.13657 0.00001 0.00000 0.00048 0.00048 3.13705 D97 3.13973 -0.00001 0.00000 -0.00046 -0.00046 3.13926 D98 -0.00181 0.00001 0.00000 0.00049 0.00049 -0.00132 D99 -0.00035 -0.00002 0.00000 -0.00066 -0.00066 -0.00102 D100 3.14130 0.00001 0.00000 0.00029 0.00029 3.14158 D101 -3.13303 -0.00001 0.00000 -0.00051 -0.00051 -3.13354 D102 0.01935 -0.00003 0.00000 -0.00154 -0.00154 0.01781 D103 0.00573 -0.00001 0.00000 -0.00030 -0.00029 0.00544 D104 -3.12507 -0.00003 0.00000 -0.00132 -0.00132 -3.12639 D105 3.13400 0.00001 0.00000 0.00068 0.00068 3.13468 D106 -0.00453 0.00001 0.00000 0.00072 0.00072 -0.00380 D107 -0.00485 0.00001 0.00000 0.00048 0.00048 -0.00437 D108 3.13981 0.00001 0.00000 0.00052 0.00052 3.14033 D109 -0.00277 -0.00000 0.00000 -0.00009 -0.00008 -0.00285 D110 -3.13949 -0.00001 0.00000 -0.00037 -0.00037 -3.13986 D111 3.12816 0.00002 0.00000 0.00094 0.00094 3.12910 D112 -0.00856 0.00001 0.00000 0.00065 0.00065 -0.00791 D113 0.00101 -0.00001 0.00000 -0.00029 -0.00029 0.00072 D114 -3.13920 0.00000 0.00000 0.00002 0.00001 -3.13919 D115 3.13947 -0.00001 0.00000 -0.00032 -0.00032 3.13915 D116 -0.00074 -0.00000 0.00000 -0.00002 -0.00002 -0.00076 D117 -0.00115 0.00001 0.00000 0.00028 0.00028 -0.00087 D118 -3.14076 -0.00000 0.00000 -0.00008 -0.00008 -3.14084 D119 3.13561 0.00001 0.00000 0.00055 0.00055 3.13616 D120 -0.00400 0.00000 0.00000 0.00019 0.00019 -0.00381 D121 0.00202 -0.00000 0.00000 -0.00009 -0.00009 0.00193 D122 -3.14156 0.00001 0.00000 0.00027 0.00027 -3.14129 D123 -3.14093 -0.00001 0.00000 -0.00040 -0.00040 -3.14133 D124 -0.00133 -0.00000 0.00000 -0.00004 -0.00004 -0.00137 Item Value Threshold Converged? Maximum Force 0.001956 0.000002 NO RMS Force 0.000329 0.000001 NO Maximum Displacement 0.154223 0.000006 NO RMS Displacement 0.035915 0.000004 NO Predicted change in Energy=-7.185145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742644 -1.646070 2.610361 2 9 0 -3.571653 -0.854043 1.753547 3 9 0 -6.922448 -0.940635 -1.503176 4 8 0 -0.774264 0.266931 -1.231764 5 7 0 -2.130197 1.988664 0.786077 6 7 0 1.545341 -1.064147 0.252629 7 7 0 -1.910522 2.722519 -0.325801 8 7 0 -3.726139 3.478184 0.769518 9 7 0 8.594562 0.908869 -1.736904 10 6 0 -1.493904 -0.203943 -0.120946 11 6 0 -0.878797 -1.572363 0.287986 12 6 0 -1.338794 0.807542 1.034605 13 6 0 -2.963776 -0.399567 -0.483886 14 6 0 -0.802240 -2.518529 -0.907128 15 6 0 0.479483 -1.404303 0.901842 16 6 0 -3.935063 -0.720547 0.456192 17 6 0 -3.394059 -0.270629 -1.801995 18 6 0 2.643062 -0.968149 1.075608 19 6 0 -5.267769 -0.906372 0.149859 20 6 0 -4.721628 -0.450637 -2.163218 21 6 0 -3.222586 2.443790 1.415184 22 6 0 2.393541 -1.248632 2.391302 23 6 0 -5.636949 -0.765608 -1.176143 24 6 0 3.930535 -0.577118 0.492094 25 6 0 -2.893189 3.603768 -0.287715 26 6 0 5.115048 -0.606209 1.234473 27 6 0 3.977976 -0.160274 -0.842209 28 6 0 6.314719 -0.224360 0.666486 29 6 0 5.173341 0.222578 -1.420211 30 6 0 6.350625 0.193886 -0.667745 31 6 0 7.588688 0.588332 -1.258316 32 1 0 -1.543020 -1.988672 1.047232 33 1 0 -0.289263 1.090372 1.095892 34 1 0 -1.653062 0.389074 1.985377 35 1 0 -0.111731 -2.117636 -1.644531 36 1 0 -1.782429 -2.637072 -1.366104 37 1 0 -0.446937 -3.496992 -0.588974 38 1 0 -0.991016 1.208643 -1.331216 39 1 0 -2.655117 -0.026064 -2.550313 40 1 0 -5.987770 -1.148260 0.916069 41 1 0 -5.049462 -0.349535 -3.186931 42 1 0 -3.600374 1.995007 2.318657 43 1 0 3.074320 -1.238109 3.224890 44 1 0 -3.003761 4.360882 -1.045664 45 1 0 5.104506 -0.938260 2.263183 46 1 0 3.060747 -0.140662 -1.411682 47 1 0 7.226720 -0.250662 1.245097 48 1 0 5.203659 0.545830 -2.450806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.469295 0.000000 3 F 8.727684 4.673496 0.000000 4 O 4.552198 4.241939 6.271527 0.000000 5 N 4.979208 3.330882 6.065240 2.979026 0.000000 6 N 2.557705 5.336715 8.648790 3.058719 4.807681 7 N 5.894481 4.458121 6.318569 2.853378 1.350212 8 N 7.043912 4.445263 5.908256 4.799046 2.183111 9 N 9.331615 12.779198 15.628593 9.404369 11.070314 10 C 3.813386 2.872872 5.649988 1.404821 2.456641 11 C 2.833360 3.148861 6.335066 2.388214 3.807231 12 C 3.582681 2.874613 6.377590 2.397370 1.443306 13 C 4.986550 2.362662 4.123445 2.407800 2.830425 14 C 3.939617 4.185613 6.348383 2.804454 4.994517 15 C 1.745491 4.176110 7.796646 2.986165 4.282062 16 C 5.232397 1.353890 3.579390 3.716848 3.272031 17 C 6.202663 3.607462 3.603849 2.734495 3.660583 18 C 2.535080 6.252623 9.907061 4.304358 5.622327 19 C 6.536535 2.334815 2.339158 4.845319 4.316290 20 C 7.353528 4.101978 2.349332 4.118761 4.622125 21 C 5.820519 3.333472 5.801736 4.211808 1.340235 22 C 1.712134 6.012152 10.101954 5.045644 5.789735 23 C 7.470745 3.585575 1.337943 4.971413 4.871718 24 C 3.973960 7.612541 11.040856 5.081264 6.588030 25 C 7.012769 4.949661 6.193858 4.063933 2.084166 26 C 4.700244 8.705724 12.349407 6.444275 7.708955 27 C 4.959355 8.013499 10.948292 4.787279 6.676753 28 C 6.070249 9.965869 13.432910 7.355161 8.730886 29 C 6.274426 9.365189 12.151875 5.950755 7.831247 30 C 6.751360 10.267055 13.347643 7.147552 8.789720 31 C 8.174810 11.649248 14.593518 8.369168 10.029815 32 H 2.790163 2.429324 6.044933 3.297356 4.028918 33 H 3.293412 3.871349 7.408055 2.516200 2.071702 34 H 3.204968 2.297842 6.457907 3.337244 2.055399 35 H 4.365368 5.011453 6.913117 2.509081 5.181096 36 H 4.813559 4.014067 5.414470 3.076959 5.113732 37 H 3.882880 4.715552 7.021607 3.832419 5.900554 38 H 5.166332 4.519969 6.311169 0.971438 2.527666 39 H 6.387625 4.477588 4.488101 2.315605 3.932704 40 H 6.958227 2.574016 2.601822 5.813485 4.973737 41 H 8.296872 5.181387 2.586988 4.741311 5.456563 42 H 5.674886 2.904696 5.853253 4.855782 2.123737 43 H 2.445565 6.817721 11.062480 6.077706 6.591424 44 H 7.967781 5.945883 6.608442 4.665375 3.121828 45 H 4.432535 8.691522 12.602900 6.944571 7.942899 46 H 4.880234 7.383516 10.015613 3.860804 6.025784 47 H 6.771584 10.827162 14.430108 8.391572 9.632090 48 H 7.093693 9.830683 12.253573 6.107324 8.145221 6 7 8 9 10 6 N 0.000000 7 N 5.159110 0.000000 8 N 6.977711 2.251048 0.000000 9 N 7.585681 10.753480 12.832896 0.000000 10 C 3.180648 2.963059 4.397028 10.277492 0.000000 11 C 2.477091 4.459507 5.817839 10.000062 1.555042 12 C 3.526038 2.417585 3.591937 10.313249 1.543522 13 C 4.616953 3.298751 4.145982 11.699454 1.526603 14 C 2.995230 5.388397 6.879019 10.036707 2.540431 15 C 1.293536 4.924419 6.445421 8.841281 2.526108 16 C 5.494937 4.070011 4.215586 12.824047 2.561098 17 C 5.408218 3.652255 4.558131 12.046680 2.537904 18 C 1.375318 6.026616 7.773692 6.844983 4.373813 19 C 6.815712 4.966509 4.688809 14.107417 3.848220 20 C 6.744450 4.620318 5.002756 13.392196 3.827523 21 C 6.032436 2.197779 1.319251 12.326258 3.515469 22 C 2.308116 6.455823 7.900852 7.755616 4.744997 23 C 7.329107 5.174590 5.044459 14.340651 4.312045 24 C 2.446159 6.758292 8.668743 5.378637 5.471711 25 C 6.463896 1.320486 1.351784 11.888274 4.060108 26 C 3.730486 7.929282 9.750129 4.819914 6.758493 27 C 2.816624 6.576594 8.671184 4.822490 5.519384 28 C 4.860400 8.793368 10.702255 3.501169 7.848252 29 C 4.197194 7.591347 9.725977 3.503719 6.806039 30 C 5.051781 8.646240 10.695491 2.586418 7.873621 31 C 6.444818 9.780559 11.852791 1.159127 9.187752 32 H 3.320258 4.920935 5.893186 10.904941 2.133614 33 H 2.952765 2.704366 4.197651 9.326309 2.146417 34 H 3.917148 3.294358 3.913893 10.915098 2.193991 35 H 2.730374 5.329334 7.085533 9.217798 2.809615 36 H 4.021000 5.461122 6.762784 10.972380 2.748414 37 H 3.255181 6.394815 7.826349 10.123145 3.487027 38 H 3.755961 2.036707 4.128535 9.598841 1.926927 39 H 5.155380 3.613528 4.944504 11.317730 2.698495 40 H 7.562737 5.757528 5.151741 14.963772 4.707650 41 H 7.472126 5.241806 5.661811 13.778445 4.697175 42 H 6.332872 3.221495 2.148362 12.897431 3.901827 43 H 3.346995 7.289899 8.632410 7.726707 5.756109 44 H 7.197974 2.097047 2.143799 12.120863 4.896162 45 H 4.089722 8.325549 9.985805 5.620772 7.054241 46 H 2.432943 5.838704 7.994717 5.641844 4.734433 47 H 5.824501 9.736360 11.579965 3.479632 8.827091 48 H 4.825337 7.737260 9.935314 3.484205 7.130761 11 12 13 14 15 11 C 0.000000 12 C 2.536333 0.000000 13 C 2.513637 2.530512 0.000000 14 C 1.526234 3.888570 3.056366 0.000000 15 C 1.499997 2.866360 3.845227 2.481268 0.000000 16 C 3.177207 3.067610 1.389307 3.860824 4.489359 17 C 3.519811 3.665087 1.392544 3.545612 4.858012 18 C 3.659086 4.360038 5.847387 4.266735 2.213932 19 C 4.441362 4.376885 2.442718 4.863870 5.817588 20 C 4.694040 4.822100 2.431627 4.606033 6.111925 21 C 4.784705 2.524048 3.429013 5.989643 5.364388 22 C 3.903452 4.472002 6.139093 4.765008 2.430296 23 C 5.043267 5.082947 2.785510 5.149710 6.491279 24 C 4.915471 5.475166 6.965313 5.303401 3.572379 25 C 5.584043 3.461727 4.008760 6.499097 6.153921 26 C 6.144548 6.609895 8.262133 6.577060 4.715512 27 C 5.182623 5.720764 6.955111 5.330671 4.102289 28 C 7.328509 7.731532 9.351177 7.641373 5.957989 29 C 6.539734 6.983996 8.214404 6.594277 5.483700 30 C 7.503173 7.899477 9.335098 7.653626 6.283957 31 C 8.874568 9.219841 10.626861 8.954529 7.692702 32 H 1.091311 2.803691 2.624524 2.156160 2.110247 33 H 2.844367 1.088698 3.445088 4.159256 2.617639 34 H 2.707002 1.085286 2.904684 4.188633 2.989649 35 H 2.149496 4.152123 3.526049 1.086868 2.709686 36 H 2.164756 4.222035 2.679611 1.088798 3.432135 37 H 2.158647 4.686196 3.992438 1.088508 2.731325 38 H 3.220000 2.424653 2.682552 3.755968 3.738503 39 H 3.688128 3.908867 2.122473 3.513629 4.862369 40 H 5.164878 5.045017 3.415401 5.664928 6.472336 41 H 5.564603 5.738402 3.414534 5.285918 6.957000 42 H 4.925112 2.858951 3.740786 6.213473 5.496171 43 H 4.936017 5.334568 7.135599 5.808681 3.486739 44 H 6.441854 4.441380 4.793648 7.224416 7.011643 45 H 6.332725 6.787735 8.540126 6.887509 4.843684 46 H 4.523123 5.122438 6.101042 4.564154 3.689459 47 H 8.268153 8.633199 10.337202 8.616234 6.853751 48 H 6.998856 7.417565 8.453965 6.916940 6.112373 16 17 18 19 20 16 C 0.000000 17 C 2.365273 0.000000 18 C 6.611861 6.724132 0.000000 19 C 1.380028 2.779333 7.965053 0.000000 20 C 2.748244 1.387561 8.062038 2.419977 0.000000 21 C 3.382354 4.212804 6.794296 4.124004 4.840434 22 C 6.638882 7.213636 1.368205 7.989798 8.485639 23 C 2.358594 2.380599 8.583122 1.383615 1.382511 24 C 7.866988 7.681566 1.466623 9.210556 9.051332 25 C 4.509834 4.189853 7.308293 5.115805 4.826894 26 C 9.084233 9.040887 2.503388 10.443628 10.408107 27 C 8.038404 7.435070 2.472384 9.328702 8.804117 28 C 10.263939 10.017779 3.768510 11.614046 11.395586 29 C 9.347374 8.590073 3.748234 10.618683 9.945636 30 C 10.387243 9.821465 4.258595 11.698980 11.191365 31 C 11.723888 11.029693 5.685864 13.019431 12.387178 32 H 2.771162 3.807376 4.308776 3.981258 4.772430 33 H 4.120740 4.459801 3.582799 5.446787 5.713349 34 H 2.962634 4.220245 4.596347 4.255986 5.228007 35 H 4.580695 3.769603 4.038485 5.592113 4.929409 36 H 3.409936 2.896101 5.322802 4.176250 3.748970 37 H 4.579087 4.535015 4.325965 5.522464 5.480100 38 H 3.947660 2.860856 4.872139 4.995747 4.166882 39 H 3.340605 1.079735 6.488876 3.858993 2.144895 40 H 2.146633 3.858166 8.634185 1.078883 3.401735 41 H 3.827778 2.159777 8.816283 3.389970 1.079670 42 H 3.309837 4.706956 7.021819 3.987717 5.227388 43 H 7.554139 8.248970 2.208682 8.896984 9.509396 44 H 5.379946 4.709062 8.048911 5.856532 5.229790 45 H 9.220978 9.444417 2.733118 10.585426 10.788128 46 H 7.264061 6.467902 2.654394 8.508167 7.824720 47 H 11.199489 11.049258 4.642568 12.559529 12.426569 48 H 9.673189 8.660734 4.613500 10.886834 9.979327 21 22 23 24 25 21 C 0.000000 22 C 6.791735 0.000000 23 C 4.779578 8.800497 0.000000 24 C 7.819535 2.533827 9.713666 0.000000 25 C 2.086605 7.659794 5.235358 8.040593 0.000000 26 C 8.879824 3.026147 11.020069 1.398228 9.174574 27 C 7.982798 3.761723 9.639748 1.398705 7.854195 28 C 9.931754 4.404516 12.104983 2.416440 10.017516 29 C 9.135909 4.941597 10.858105 2.416814 8.819518 30 C 10.052215 5.205493 12.036654 2.792223 9.860011 31 C 11.290437 6.609365 13.295014 4.219513 10.950099 32 H 4.754266 4.225008 4.816590 5.679830 5.905965 33 H 3.246239 3.787673 6.099553 4.577314 3.874526 34 H 2.647712 4.384273 5.215349 5.860032 4.127847 35 H 6.312359 4.829027 5.707487 4.824757 6.504761 36 H 5.968649 5.786587 4.289031 6.350927 6.429992 37 H 6.856658 4.691000 5.894188 5.371837 7.516362 38 H 3.748094 5.599158 5.050388 5.543921 3.231684 39 H 4.706099 7.169601 3.365501 7.275350 4.283889 40 H 4.560503 8.510744 2.155655 9.943780 5.797181 41 H 5.685034 9.344697 2.135774 9.707079 5.355705 42 H 1.077215 6.815679 4.897168 8.164971 3.143469 43 H 7.515479 1.076308 9.771313 2.939080 8.449457 44 H 3.127124 8.509422 5.764686 8.650608 1.077003 45 H 9.027614 2.731681 11.279966 2.155316 9.544644 46 H 7.358725 4.016896 8.723300 2.138081 7.122739 47 H 10.792450 5.066493 13.099678 3.396825 10.937033 48 H 9.463072 5.879020 10.993790 3.397428 8.921261 26 27 28 29 30 26 C 0.000000 27 C 2.409232 0.000000 28 C 1.381169 2.782200 0.000000 29 C 2.781660 1.381867 2.420083 0.000000 30 C 2.405252 2.405272 1.398711 1.397508 0.000000 31 C 3.709423 3.710902 2.447106 2.448242 1.427291 32 H 6.802656 6.115098 8.062371 7.489152 8.367457 33 H 5.666054 4.850741 6.747258 6.076503 6.928364 34 H 6.881987 6.324999 8.099463 7.630565 8.434226 35 H 6.155671 4.604420 7.086928 5.784367 6.932481 36 H 7.646083 6.292158 8.690017 7.520854 8.639942 37 H 6.528190 5.547763 7.616186 6.790705 7.735350 38 H 6.867347 5.177252 7.708311 6.243359 7.441076 39 H 8.662368 6.850806 9.531268 7.913514 9.203034 40 H 11.120601 10.167781 12.339657 11.485112 12.511828 41 H 11.087468 9.328889 12.000379 10.390106 11.687754 42 H 9.159713 8.489269 10.293897 9.700448 10.544430 43 H 2.919868 4.303443 4.251271 5.302496 5.285584 44 H 9.787036 8.320270 10.525681 9.172287 10.247499 45 H 1.081024 3.393787 2.126901 3.862599 3.380075 46 H 3.382162 1.079812 3.861881 2.143611 3.389493 47 H 2.141421 3.862558 1.080383 3.397674 2.150379 48 H 3.862166 2.142070 3.397817 1.080527 2.149117 31 32 33 34 35 31 C 0.000000 32 H 9.764455 0.000000 33 H 8.237503 3.324874 0.000000 34 H 9.796488 2.558496 1.772836 0.000000 35 H 8.171161 3.051362 4.222884 4.672850 0.000000 36 H 9.911240 2.510365 4.710075 4.517380 1.771600 37 H 9.039312 2.480644 4.889534 4.814928 1.768951 38 H 8.602407 4.023002 2.529288 3.479912 3.454770 39 H 10.343224 4.246283 4.487594 4.663575 3.415249 40 H 13.858713 4.525407 6.125096 4.721919 6.482608 41 H 12.818814 5.736728 6.563185 6.231681 5.466843 42 H 11.830831 4.660356 3.643757 2.546000 6.692631 43 H 6.619255 5.159977 4.611741 5.150947 5.885215 44 H 11.246214 6.843304 4.759306 5.175602 7.119949 45 H 4.571935 6.838969 5.879682 6.892294 6.623464 46 H 4.588813 5.536792 4.361874 5.834434 3.745298 47 H 2.664959 8.942492 7.636140 8.933521 8.104838 48 H 2.666872 8.011095 6.561081 8.168164 5.999791 36 37 38 39 40 36 H 0.000000 37 H 1.768313 0.000000 38 H 3.926458 4.794783 0.000000 39 H 2.996881 4.557439 2.404148 0.000000 40 H 5.010966 6.203429 5.964297 4.937784 0.000000 41 H 4.384261 6.151350 4.726794 2.498561 4.284040 42 H 6.191812 6.968538 4.555073 5.355847 4.188919 43 H 6.828055 5.661039 6.578119 8.224869 9.352016 44 H 7.110955 8.275995 3.750906 4.650894 6.565315 45 H 7.967908 6.745401 7.394882 9.176796 11.175751 46 H 5.448898 4.923987 4.271285 5.829297 9.397305 47 H 9.678744 8.531558 8.734880 10.588025 13.249026 48 H 7.753248 7.193056 6.329833 7.880185 11.809059 41 42 43 44 45 41 H 0.000000 42 H 6.156966 0.000000 43 H 10.387341 7.471668 0.000000 44 H 5.563986 4.155956 9.302118 0.000000 45 H 11.539212 9.185971 2.266373 10.235886 0.000000 46 H 8.304856 7.927612 4.764701 7.561490 4.279924 47 H 13.052099 11.109523 4.705004 11.453238 2.452158 48 H 10.318432 10.117256 6.319023 9.159191 4.943081 46 47 48 46 H 0.000000 47 H 4.942257 0.000000 48 H 2.478532 4.287992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864538 0.0628766 0.0606998 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8858983821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.8460726461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.004382 -0.003100 -0.005374 Rot= 1.000000 0.000413 0.000090 -0.000238 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3328 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3422 1536. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55103260 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003554 0.000009317 -0.000192668 2 9 0.000125404 0.000141734 -0.000302996 3 9 -0.000440938 -0.000071827 -0.000103682 4 8 0.000361554 -0.000322117 0.000170393 5 7 -0.000051812 0.000641104 -0.000339599 6 7 0.000428506 0.000157311 -0.000246048 7 7 0.000303100 -0.000426631 -0.000370115 8 7 -0.000709986 0.000647366 0.000231845 9 7 0.000062098 0.000016948 -0.000032989 10 6 -0.000174335 -0.000383281 0.000178849 11 6 -0.000126733 0.000303106 -0.000107826 12 6 0.000323241 -0.000317866 -0.000298984 13 6 -0.000085408 0.000143368 -0.000138122 14 6 0.000079731 0.000160841 0.000104582 15 6 -0.000172296 0.000176990 0.000329538 16 6 0.000242568 -0.000046047 0.000439131 17 6 0.000150771 0.000262732 0.000282682 18 6 -0.000171218 -0.000161058 -0.000254161 19 6 -0.000284966 -0.000042459 -0.000123389 20 6 -0.000345534 -0.000016776 -0.000035887 21 6 0.000296014 -0.000150815 -0.000770162 22 6 -0.000112567 0.000024314 0.000128708 23 6 0.000725130 0.000141779 0.000192457 24 6 -0.000174786 0.000048393 -0.000180049 25 6 0.000029367 -0.000752584 0.000985558 26 6 -0.000069839 -0.000017398 0.000028567 27 6 -0.000087583 -0.000189851 0.000471292 28 6 0.000154257 0.000072174 -0.000154449 29 6 0.000180915 0.000082146 -0.000154890 30 6 -0.000082848 -0.000057494 0.000155676 31 6 -0.000010237 0.000001165 -0.000012128 32 1 -0.000027591 0.000061751 -0.000128584 33 1 -0.000009969 0.000001629 0.000040560 34 1 -0.000230673 -0.000130365 0.000209405 35 1 0.000043927 0.000018011 -0.000159818 36 1 0.000070794 -0.000006569 0.000034435 37 1 0.000073291 -0.000001321 -0.000027466 38 1 0.000035365 0.000043460 0.000196773 39 1 -0.000153171 -0.000180692 -0.000112886 40 1 0.000040083 -0.000016449 -0.000008581 41 1 0.000068576 0.000004632 0.000030008 42 1 -0.000081348 0.000172928 -0.000008275 43 1 -0.000093309 0.000013332 0.000015048 44 1 -0.000013666 -0.000061825 0.000090939 45 1 0.000011769 0.000022253 -0.000042414 46 1 -0.000042429 0.000010943 -0.000054162 47 1 -0.000033712 -0.000004010 -0.000018547 48 1 -0.000015954 -0.000022290 0.000062431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985558 RMS 0.000238447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024372 RMS 0.000196709 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.02D-05 DEPred=-7.19D-05 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4580D-01 Trust test= 5.60D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00279 0.00410 0.00435 0.00784 Eigenvalues --- 0.01132 0.01207 0.01295 0.01457 0.01652 Eigenvalues --- 0.01720 0.01720 0.01738 0.01787 0.01842 Eigenvalues --- 0.02031 0.02117 0.02121 0.02183 0.02190 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02237 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02292 Eigenvalues --- 0.02313 0.02318 0.02330 0.02338 0.02411 Eigenvalues --- 0.02516 0.02568 0.02595 0.03910 0.04445 Eigenvalues --- 0.04795 0.04924 0.05462 0.05667 0.05771 Eigenvalues --- 0.05835 0.06405 0.07048 0.09199 0.12612 Eigenvalues --- 0.14892 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16720 Eigenvalues --- 0.16783 0.17416 0.18086 0.21528 0.22016 Eigenvalues --- 0.22376 0.22449 0.23214 0.23627 0.23731 Eigenvalues --- 0.23869 0.24078 0.24532 0.24633 0.24770 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26723 0.28052 0.29689 0.29778 Eigenvalues --- 0.30173 0.30662 0.32751 0.33446 0.34565 Eigenvalues --- 0.34936 0.34947 0.34973 0.35184 0.35504 Eigenvalues --- 0.35818 0.35925 0.35938 0.35994 0.36016 Eigenvalues --- 0.36052 0.36145 0.36238 0.36327 0.36424 Eigenvalues --- 0.36504 0.39105 0.41313 0.42138 0.42878 Eigenvalues --- 0.43402 0.43724 0.45089 0.45997 0.46253 Eigenvalues --- 0.47311 0.47379 0.47687 0.47980 0.48104 Eigenvalues --- 0.48341 0.48818 0.48888 0.49746 0.52263 Eigenvalues --- 0.53074 0.53701 0.55672 0.56886 0.59643 Eigenvalues --- 0.61794 0.65884 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.50925937D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59564 0.40436 Iteration 1 RMS(Cart)= 0.02731015 RMS(Int)= 0.00009574 Iteration 2 RMS(Cart)= 0.00023965 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29850 -0.00024 0.00059 -0.00152 -0.00094 3.29756 R2 3.23546 -0.00018 0.00062 -0.00142 -0.00080 3.23466 R3 2.55848 -0.00027 0.00054 -0.00127 -0.00073 2.55775 R4 2.52835 0.00046 -0.00097 0.00219 0.00122 2.52957 R5 2.65473 -0.00018 -0.00113 0.00163 0.00049 2.65522 R6 1.83575 0.00001 0.00004 -0.00005 -0.00001 1.83574 R7 2.55153 -0.00055 -0.00058 0.00029 -0.00030 2.55124 R8 2.72745 0.00022 -0.00037 0.00103 0.00066 2.72811 R9 2.53268 0.00005 0.00090 -0.00144 -0.00054 2.53214 R10 2.44443 0.00024 -0.00076 0.00153 0.00077 2.44520 R11 2.59897 -0.00026 -0.00068 0.00078 0.00010 2.59907 R12 2.49536 0.00017 0.00030 -0.00031 -0.00001 2.49535 R13 2.49302 -0.00019 -0.00131 0.00198 0.00067 2.49370 R14 2.55450 -0.00017 -0.00067 0.00089 0.00022 2.55472 R15 2.19043 0.00007 -0.00021 0.00040 0.00019 2.19062 R16 2.93860 -0.00078 -0.00047 -0.00125 -0.00172 2.93688 R17 2.91683 -0.00045 -0.00045 -0.00036 -0.00081 2.91602 R18 2.88486 -0.00011 -0.00008 -0.00013 -0.00021 2.88465 R19 2.88416 -0.00006 -0.00019 0.00018 -0.00001 2.88415 R20 2.83458 -0.00025 -0.00043 0.00018 -0.00025 2.83433 R21 2.06228 -0.00010 0.00039 -0.00085 -0.00046 2.06182 R22 2.05734 -0.00001 0.00014 -0.00024 -0.00011 2.05723 R23 2.05089 0.00030 0.00026 0.00017 0.00043 2.05132 R24 2.62541 -0.00015 -0.00016 0.00004 -0.00012 2.62529 R25 2.63153 -0.00009 -0.00029 0.00037 0.00007 2.63160 R26 2.05388 0.00014 0.00001 0.00027 0.00028 2.05416 R27 2.05753 -0.00008 0.00006 -0.00026 -0.00020 2.05733 R28 2.05698 0.00002 0.00009 -0.00012 -0.00002 2.05696 R29 2.60787 0.00008 -0.00005 0.00020 0.00015 2.60802 R30 2.62211 0.00016 -0.00010 0.00041 0.00031 2.62242 R31 2.04040 -0.00007 0.00008 -0.00027 -0.00019 2.04021 R32 2.58553 0.00015 0.00007 0.00008 0.00016 2.58569 R33 2.77152 -0.00014 -0.00017 0.00002 -0.00015 2.77137 R34 2.61465 -0.00014 -0.00003 -0.00015 -0.00018 2.61447 R35 2.03879 -0.00003 -0.00009 0.00009 0.00000 2.03880 R36 2.61257 -0.00009 -0.00005 -0.00005 -0.00009 2.61247 R37 2.04028 -0.00005 -0.00006 0.00000 -0.00006 2.04022 R38 2.03564 -0.00005 0.00004 -0.00016 -0.00013 2.03551 R39 2.03393 -0.00005 -0.00014 0.00014 0.00000 2.03393 R40 2.64227 0.00003 -0.00049 0.00088 0.00039 2.64266 R41 2.64317 -0.00033 -0.00064 0.00055 -0.00008 2.64309 R42 2.03524 -0.00010 -0.00015 0.00005 -0.00010 2.03514 R43 2.61003 0.00014 0.00009 0.00005 0.00014 2.61018 R44 2.04284 -0.00005 0.00025 -0.00051 -0.00026 2.04258 R45 2.61135 0.00017 0.00019 -0.00008 0.00011 2.61146 R46 2.04055 0.00006 0.00027 -0.00033 -0.00006 2.04049 R47 2.64318 -0.00014 -0.00047 0.00059 0.00012 2.64330 R48 2.04163 -0.00004 0.00006 -0.00017 -0.00011 2.04152 R49 2.64091 -0.00005 -0.00031 0.00045 0.00014 2.64105 R50 2.04190 -0.00007 0.00003 -0.00018 -0.00015 2.04175 R51 2.69719 0.00007 0.00047 -0.00068 -0.00021 2.69698 A1 1.55878 -0.00006 -0.00070 0.00098 0.00028 1.55907 A2 1.86667 -0.00024 -0.00033 -0.00051 -0.00084 1.86583 A3 2.09136 0.00002 -0.00039 0.00061 0.00023 2.09158 A4 1.91196 0.00010 -0.00036 0.00071 0.00035 1.91231 A5 2.27051 -0.00013 0.00056 -0.00141 -0.00085 2.26966 A6 1.95595 -0.00024 0.00029 -0.00115 -0.00086 1.95509 A7 1.79045 -0.00057 -0.00117 0.00028 -0.00089 1.78956 A8 1.79304 -0.00085 -0.00150 -0.00005 -0.00155 1.79149 A9 1.87577 -0.00041 -0.00114 0.00055 -0.00059 1.87518 A10 1.89741 0.00006 -0.00052 0.00054 0.00002 1.89744 A11 1.92644 0.00048 0.00084 0.00235 0.00319 1.92963 A12 1.91776 0.00021 0.00034 -0.00096 -0.00062 1.91714 A13 1.90775 0.00030 0.00041 0.00090 0.00131 1.90906 A14 1.93769 -0.00064 0.00002 -0.00327 -0.00325 1.93444 A15 1.93848 0.00016 -0.00083 0.00188 0.00105 1.93954 A16 1.94680 -0.00018 -0.00105 0.00048 -0.00057 1.94624 A17 1.85240 -0.00005 0.00050 -0.00108 -0.00058 1.85182 A18 1.92249 -0.00003 -0.00065 0.00077 0.00012 1.92261 A19 1.91646 0.00005 0.00165 -0.00142 0.00023 1.91669 A20 1.88511 0.00005 0.00053 -0.00083 -0.00030 1.88481 A21 1.93078 -0.00046 -0.00007 -0.00163 -0.00170 1.92907 A22 1.90255 0.00017 0.00075 -0.00037 0.00038 1.90292 A23 1.88348 0.00009 0.00023 -0.00091 -0.00069 1.88279 A24 1.88521 0.00014 -0.00114 0.00275 0.00161 1.88682 A25 1.95420 0.00010 -0.00015 0.00015 -0.00000 1.95420 A26 1.90711 -0.00003 0.00043 -0.00000 0.00043 1.90754 A27 2.14346 -0.00102 0.00047 -0.00370 -0.00323 2.14023 A28 2.10677 0.00094 -0.00040 0.00335 0.00295 2.10972 A29 2.03293 0.00008 -0.00007 0.00038 0.00030 2.03323 A30 1.91184 0.00010 -0.00144 0.00283 0.00139 1.91323 A31 1.93096 -0.00001 0.00004 -0.00011 -0.00007 1.93089 A32 1.92278 0.00001 0.00043 -0.00065 -0.00023 1.92255 A33 1.90297 -0.00005 0.00041 -0.00094 -0.00053 1.90244 A34 1.89916 -0.00005 0.00021 -0.00061 -0.00039 1.89876 A35 1.89568 0.00000 0.00036 -0.00057 -0.00020 1.89548 A36 1.98608 0.00020 0.00034 0.00001 0.00035 1.98643 A37 2.11949 -0.00027 0.00018 -0.00109 -0.00091 2.11859 A38 2.17756 0.00008 -0.00055 0.00113 0.00058 2.17814 A39 2.07547 -0.00031 0.00011 -0.00108 -0.00097 2.07450 A40 2.04727 0.00025 -0.00009 0.00088 0.00078 2.04805 A41 2.16043 0.00006 -0.00002 0.00020 0.00018 2.16061 A42 2.12944 -0.00013 -0.00005 -0.00031 -0.00035 2.12909 A43 2.05502 0.00026 -0.00094 0.00264 0.00170 2.05671 A44 2.09873 -0.00013 0.00098 -0.00233 -0.00135 2.09737 A45 1.99935 0.00010 -0.00023 0.00064 0.00041 1.99976 A46 2.07281 -0.00018 -0.00109 0.00132 0.00024 2.07305 A47 2.21098 0.00008 0.00130 -0.00196 -0.00065 2.21033 A48 2.04509 -0.00012 0.00035 -0.00098 -0.00063 2.04445 A49 2.11416 0.00004 0.00014 -0.00015 -0.00000 2.11416 A50 2.12393 0.00008 -0.00049 0.00113 0.00064 2.12457 A51 2.06819 0.00000 0.00043 -0.00068 -0.00025 2.06794 A52 2.12375 -0.00006 0.00033 -0.00082 -0.00050 2.12325 A53 2.09125 0.00006 -0.00075 0.00150 0.00075 2.09200 A54 1.92585 0.00047 0.00117 -0.00051 0.00065 1.92650 A55 2.13894 -0.00006 -0.00028 0.00055 0.00027 2.13921 A56 2.21840 -0.00042 -0.00089 -0.00003 -0.00092 2.21747 A57 1.92460 0.00001 0.00029 -0.00048 -0.00019 1.92441 A58 2.10955 -0.00008 0.00014 -0.00057 -0.00044 2.10912 A59 2.24902 0.00007 -0.00043 0.00106 0.00063 2.24965 A60 2.06838 -0.00007 0.00024 -0.00061 -0.00036 2.06802 A61 2.08450 -0.00004 0.00039 -0.00078 -0.00039 2.08411 A62 2.13030 0.00011 -0.00063 0.00139 0.00076 2.13106 A63 2.12573 0.00017 0.00115 -0.00142 -0.00028 2.12545 A64 2.08148 -0.00013 -0.00103 0.00138 0.00035 2.08183 A65 2.07597 -0.00004 -0.00012 0.00005 -0.00007 2.07590 A66 2.00326 0.00085 0.00184 -0.00046 0.00137 2.00463 A67 2.12381 -0.00039 -0.00071 0.00001 -0.00070 2.12311 A68 2.15611 -0.00045 -0.00113 0.00046 -0.00067 2.15544 A69 2.10800 0.00002 0.00011 -0.00012 -0.00000 2.10799 A70 2.09830 0.00000 -0.00036 0.00062 0.00026 2.09857 A71 2.07685 -0.00002 0.00024 -0.00050 -0.00026 2.07659 A72 2.10706 0.00007 -0.00038 0.00083 0.00045 2.10751 A73 2.07111 -0.00001 -0.00102 0.00174 0.00072 2.07183 A74 2.10501 -0.00006 0.00140 -0.00257 -0.00116 2.10385 A75 2.09122 -0.00001 0.00052 -0.00088 -0.00036 2.09085 A76 2.10162 0.00000 0.00059 -0.00101 -0.00042 2.10120 A77 2.09034 0.00001 -0.00111 0.00189 0.00078 2.09112 A78 2.09188 -0.00001 0.00096 -0.00166 -0.00070 2.09118 A79 2.10146 -0.00001 0.00015 -0.00030 -0.00015 2.10131 A80 2.08985 0.00002 -0.00111 0.00196 0.00085 2.09070 A81 2.09223 -0.00002 -0.00110 0.00179 0.00069 2.09293 A82 2.09393 0.00004 0.00036 -0.00051 -0.00015 2.09379 A83 2.09702 -0.00001 0.00073 -0.00128 -0.00055 2.09647 A84 3.14069 0.00000 -0.00013 0.00042 0.00029 3.14098 A85 3.14114 0.00001 0.00001 0.00049 0.00050 3.14164 D1 0.00432 0.00003 0.00035 0.00095 0.00129 0.00561 D2 -3.12657 -0.00000 0.00239 -0.00414 -0.00175 -3.12832 D3 -0.00304 -0.00007 -0.00065 -0.00142 -0.00207 -0.00511 D4 3.13291 -0.00001 -0.00056 0.00026 -0.00030 3.13261 D5 -2.87715 0.00020 0.00634 -0.00526 0.00109 -2.87606 D6 -0.80224 0.00026 0.00583 -0.00579 0.00003 -0.80221 D7 1.32697 -0.00019 0.00605 -0.00801 -0.00196 1.32501 D8 3.02396 0.00002 0.00000 0.00070 0.00071 3.02466 D9 0.01455 0.00011 0.00123 0.00147 0.00270 0.01725 D10 -1.02830 0.00005 0.00206 0.00012 0.00219 -1.02611 D11 1.04218 0.00004 0.00109 0.00228 0.00337 1.04556 D12 3.11157 0.00016 0.00215 0.00156 0.00371 3.11528 D13 1.95022 -0.00004 0.00044 -0.00058 -0.00014 1.95008 D14 -2.26248 -0.00004 -0.00054 0.00158 0.00104 -2.26144 D15 -0.19309 0.00007 0.00052 0.00085 0.00138 -0.19172 D16 -0.02085 -0.00014 -0.00139 -0.00175 -0.00314 -0.02399 D17 3.11959 -0.00002 -0.00158 0.00191 0.00033 3.11993 D18 -3.01242 -0.00005 0.00012 -0.00112 -0.00100 -3.01342 D19 0.12802 0.00006 -0.00007 0.00254 0.00247 0.13049 D20 -0.00429 0.00002 0.00006 -0.00017 -0.00011 -0.00441 D21 3.12618 0.00005 -0.00205 0.00509 0.00304 3.12922 D22 0.00188 -0.00007 -0.00059 -0.00098 -0.00157 0.00031 D23 -3.13082 -0.00005 0.00032 -0.00180 -0.00148 -3.13230 D24 -0.00399 -0.00006 -0.00077 -0.00073 -0.00149 -0.00549 D25 3.13147 -0.00003 -0.00064 0.00002 -0.00062 3.13085 D26 0.01700 0.00008 0.00083 0.00120 0.00203 0.01904 D27 -3.12337 -0.00005 0.00103 -0.00267 -0.00163 -3.12500 D28 -0.00798 -0.00001 -0.00001 -0.00027 -0.00029 -0.00827 D29 3.13987 -0.00004 -0.00015 -0.00103 -0.00118 3.13869 D30 -0.91183 -0.00003 0.01277 0.00600 0.01878 -0.89306 D31 1.24009 -0.00009 0.01058 0.00871 0.01929 1.25938 D32 -2.99405 -0.00016 0.01095 0.00733 0.01828 -2.97577 D33 -2.97362 0.00002 0.01386 0.00557 0.01943 -2.95419 D34 -0.82170 -0.00004 0.01167 0.00827 0.01994 -0.80176 D35 1.22735 -0.00011 0.01204 0.00689 0.01893 1.24628 D36 1.17917 0.00048 0.01335 0.00965 0.02300 1.20218 D37 -2.95209 0.00043 0.01116 0.01236 0.02351 -2.92858 D38 -0.90304 0.00036 0.01153 0.01098 0.02251 -0.88054 D39 1.29360 0.00026 0.00325 -0.00026 0.00299 1.29658 D40 -0.78739 0.00023 0.00308 -0.00054 0.00253 -0.78485 D41 -2.88799 0.00011 0.00339 -0.00244 0.00095 -2.88704 D42 -2.94125 -0.00008 0.00177 0.00017 0.00194 -2.93930 D43 1.26095 -0.00010 0.00160 -0.00011 0.00149 1.26244 D44 -0.83964 -0.00022 0.00191 -0.00201 -0.00010 -0.83974 D45 -0.82876 0.00002 0.00253 -0.00147 0.00106 -0.82770 D46 -2.90975 -0.00000 0.00236 -0.00175 0.00061 -2.90914 D47 1.27284 -0.00012 0.00267 -0.00365 -0.00098 1.27186 D48 -3.01884 0.00007 0.00952 -0.00858 0.00094 -3.01789 D49 0.13145 -0.00000 0.00962 -0.01208 -0.00245 0.12900 D50 1.20481 0.00009 0.01016 -0.01120 -0.00105 1.20377 D51 -1.92808 0.00002 0.01026 -0.01469 -0.00444 -1.93252 D52 -0.91355 0.00004 0.00944 -0.00849 0.00095 -0.91260 D53 2.23674 -0.00003 0.00954 -0.01199 -0.00245 2.23429 D54 1.13412 -0.00010 -0.00202 -0.00208 -0.00410 1.13002 D55 -0.96422 -0.00009 -0.00163 -0.00267 -0.00430 -0.96851 D56 -3.06054 -0.00010 -0.00239 -0.00147 -0.00386 -3.06440 D57 -1.03169 0.00004 0.00037 -0.00457 -0.00420 -1.03589 D58 -3.13003 0.00005 0.00076 -0.00516 -0.00440 -3.13442 D59 1.05683 0.00004 -0.00000 -0.00396 -0.00396 1.05288 D60 -3.10562 -0.00003 -0.00090 -0.00315 -0.00404 -3.10966 D61 1.07923 -0.00003 -0.00051 -0.00373 -0.00424 1.07499 D62 -1.01710 -0.00003 -0.00127 -0.00253 -0.00380 -1.02090 D63 1.88782 -0.00013 -0.00074 -0.00547 -0.00621 1.88161 D64 -1.24185 -0.00016 0.00152 -0.01112 -0.00960 -1.25145 D65 -2.23437 -0.00007 -0.00301 -0.00216 -0.00517 -2.23954 D66 0.91914 -0.00011 -0.00075 -0.00781 -0.00856 0.91058 D67 -0.14136 0.00000 -0.00107 -0.00394 -0.00501 -0.14637 D68 3.01215 -0.00003 0.00119 -0.00959 -0.00840 3.00375 D69 0.01178 -0.00001 0.00073 -0.00213 -0.00139 0.01039 D70 -3.13755 -0.00005 0.00028 -0.00270 -0.00242 -3.13997 D71 -3.13816 0.00006 0.00063 0.00124 0.00188 -3.13628 D72 -0.00431 0.00002 0.00018 0.00067 0.00085 -0.00346 D73 3.13459 0.00005 -0.00032 0.00294 0.00262 3.13721 D74 -0.00327 0.00012 0.00053 0.00376 0.00430 0.00103 D75 0.00116 -0.00001 -0.00023 -0.00032 -0.00056 0.00060 D76 -3.13670 0.00006 0.00062 0.00050 0.00112 -3.13558 D77 3.13848 -0.00006 -0.00058 -0.00109 -0.00167 3.13682 D78 -0.00014 -0.00005 -0.00025 -0.00121 -0.00145 -0.00159 D79 0.00452 -0.00002 -0.00014 -0.00052 -0.00065 0.00387 D80 -3.13410 -0.00001 0.00020 -0.00064 -0.00044 -3.13454 D81 0.00152 0.00000 0.00025 -0.00016 0.00009 0.00160 D82 -3.14142 0.00002 0.00016 0.00060 0.00076 -3.14066 D83 3.13928 -0.00007 -0.00063 -0.00099 -0.00162 3.13766 D84 -0.00365 -0.00005 -0.00072 -0.00023 -0.00095 -0.00460 D85 0.00139 0.00009 0.00084 0.00167 0.00251 0.00390 D86 -3.13398 0.00003 0.00074 -0.00018 0.00056 -3.13342 D87 3.13327 0.00007 -0.00017 0.00259 0.00242 3.13568 D88 -0.00211 0.00001 -0.00027 0.00074 0.00047 -0.00164 D89 -3.01270 -0.00003 0.00014 -0.00180 -0.00167 -3.01437 D90 0.13151 -0.00005 0.00022 -0.00299 -0.00277 0.12874 D91 0.13897 -0.00001 0.00118 -0.00275 -0.00157 0.13740 D92 -3.00000 -0.00003 0.00126 -0.00394 -0.00267 -3.00268 D93 3.14104 -0.00000 -0.00024 0.00030 0.00006 3.14109 D94 -0.00155 0.00001 0.00014 -0.00001 0.00013 -0.00143 D95 -0.00354 -0.00002 -0.00058 0.00042 -0.00016 -0.00370 D96 3.13705 -0.00000 -0.00020 0.00011 -0.00009 3.13696 D97 3.13926 0.00001 0.00019 0.00002 0.00021 3.13947 D98 -0.00132 -0.00000 -0.00020 0.00033 0.00014 -0.00119 D99 -0.00102 -0.00001 0.00027 -0.00072 -0.00045 -0.00147 D100 3.14158 -0.00002 -0.00012 -0.00041 -0.00052 3.14106 D101 -3.13354 -0.00003 0.00021 -0.00145 -0.00124 -3.13479 D102 0.01781 -0.00002 0.00062 -0.00194 -0.00132 0.01649 D103 0.00544 -0.00000 0.00012 -0.00026 -0.00014 0.00530 D104 -3.12639 0.00000 0.00054 -0.00075 -0.00021 -3.12661 D105 3.13468 0.00003 -0.00028 0.00154 0.00127 3.13595 D106 -0.00380 0.00002 -0.00029 0.00124 0.00094 -0.00286 D107 -0.00437 0.00000 -0.00020 0.00039 0.00019 -0.00417 D108 3.14033 -0.00001 -0.00021 0.00008 -0.00013 3.14020 D109 -0.00285 -0.00000 0.00003 -0.00009 -0.00005 -0.00291 D110 -3.13986 0.00001 0.00015 -0.00003 0.00012 -3.13974 D111 3.12910 -0.00001 -0.00038 0.00040 0.00002 3.12912 D112 -0.00791 0.00000 -0.00026 0.00046 0.00020 -0.00771 D113 0.00072 0.00000 0.00012 -0.00017 -0.00005 0.00068 D114 -3.13919 -0.00001 -0.00001 -0.00026 -0.00026 -3.13945 D115 3.13915 0.00001 0.00013 0.00015 0.00028 3.13943 D116 -0.00076 0.00000 0.00001 0.00006 0.00007 -0.00069 D117 -0.00087 0.00000 -0.00011 0.00031 0.00020 -0.00067 D118 -3.14084 0.00001 0.00003 0.00039 0.00043 -3.14041 D119 3.13616 -0.00000 -0.00022 0.00025 0.00002 3.13618 D120 -0.00381 0.00001 -0.00008 0.00033 0.00025 -0.00356 D121 0.00193 -0.00000 0.00004 -0.00019 -0.00015 0.00178 D122 -3.14129 -0.00001 -0.00011 -0.00027 -0.00038 3.14152 D123 -3.14133 0.00000 0.00016 -0.00010 0.00006 -3.14127 D124 -0.00137 -0.00000 0.00001 -0.00018 -0.00017 -0.00153 Item Value Threshold Converged? Maximum Force 0.001024 0.000002 NO RMS Force 0.000197 0.000001 NO Maximum Displacement 0.132029 0.000006 NO RMS Displacement 0.027328 0.000004 NO Predicted change in Energy=-2.767326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.728813 -1.643814 2.591382 2 9 0 -3.537797 -0.851411 1.761392 3 9 0 -6.948628 -0.930267 -1.433309 4 8 0 -0.787341 0.262603 -1.264204 5 7 0 -2.124305 1.984287 0.766462 6 7 0 1.548488 -1.060400 0.239696 7 7 0 -1.921891 2.715234 -0.350407 8 7 0 -3.724531 3.470108 0.768854 9 7 0 8.616042 0.900231 -1.695902 10 6 0 -1.495247 -0.206878 -0.144959 11 6 0 -0.875377 -1.573743 0.258486 12 6 0 -1.326919 0.805237 1.007614 13 6 0 -2.970419 -0.400639 -0.486283 14 6 0 -0.786259 -2.512926 -0.941247 15 6 0 0.477993 -1.401396 0.881607 16 6 0 -3.925286 -0.718726 0.471344 17 6 0 -3.424039 -0.269717 -1.796387 18 6 0 2.639798 -0.964416 1.071246 19 6 0 -5.263961 -0.901042 0.189563 20 6 0 -4.758672 -0.445875 -2.133286 21 6 0 -3.209862 2.436949 1.408434 22 6 0 2.380293 -1.243676 2.385354 23 6 0 -5.656310 -0.758695 -1.129498 24 6 0 3.932106 -0.574515 0.497952 25 6 0 -2.905652 3.594608 -0.299590 26 6 0 5.110217 -0.602069 1.250887 27 6 0 3.991594 -0.161686 -0.837071 28 6 0 6.315144 -0.222744 0.692226 29 6 0 5.192055 0.218645 -1.406245 30 6 0 6.362534 0.191211 -0.643052 31 6 0 7.605837 0.582546 -1.224346 32 1 0 -1.541556 -1.997663 1.011432 33 1 0 -0.277456 1.090441 1.056873 34 1 0 -1.630243 0.387412 1.962472 35 1 0 -0.096927 -2.103211 -1.675111 36 1 0 -1.763722 -2.637848 -1.404077 37 1 0 -0.423615 -3.489834 -0.626662 38 1 0 -1.005004 1.204329 -1.361459 39 1 0 -2.699143 -0.028411 -2.559216 40 1 0 -5.970360 -1.141169 0.968878 41 1 0 -5.104344 -0.343901 -3.150996 42 1 0 -3.573920 1.989871 2.318283 43 1 0 3.054221 -1.232530 3.224485 44 1 0 -3.028176 4.349792 -1.057553 45 1 0 5.090705 -0.930764 2.280398 46 1 0 3.079886 -0.143090 -1.415320 47 1 0 7.221755 -0.248092 1.279178 48 1 0 5.231083 0.538462 -2.437535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418230 0.000000 3 F 8.697724 4.673981 0.000000 4 O 4.560559 4.237956 6.277977 0.000000 5 N 4.963238 3.320998 6.050431 2.979139 0.000000 6 N 2.557864 5.313147 8.661228 3.077036 4.799688 7 N 5.889114 4.448799 6.303209 2.852653 1.350056 8 N 7.021829 4.437965 5.882825 4.800885 2.183666 9 N 9.330667 12.756839 15.674139 9.434858 11.072193 10 C 3.807728 2.867335 5.650001 1.405081 2.455118 11 C 2.832091 3.141492 6.337240 2.387155 3.804923 12 C 3.568223 2.863677 6.369748 2.397239 1.443653 13 C 4.970093 2.361600 4.123532 2.410577 2.823676 14 C 3.940846 4.199506 6.381358 2.794256 4.993151 15 C 1.744995 4.147659 7.793298 2.995742 4.271775 16 C 5.197210 1.353505 3.579533 3.717772 3.261427 17 C 6.195711 3.606813 3.604287 2.742035 3.652127 18 C 2.534612 6.217054 9.910191 4.324950 5.611098 19 C 6.498753 2.335113 2.339374 4.848467 4.302950 20 C 7.339621 4.101647 2.349577 4.126586 4.610218 21 C 5.793545 3.323467 5.778583 4.211814 1.339950 22 C 1.711708 5.963807 10.085097 5.061824 5.773383 23 C 7.442996 3.585239 1.338591 4.976751 4.857332 24 C 3.973278 7.581056 11.056524 5.106775 6.580249 25 C 7.000581 4.941088 6.172963 4.064477 2.083292 26 C 4.698814 8.666657 12.358332 6.469509 7.698195 27 C 4.959509 7.994965 10.983381 4.816709 6.676881 28 C 6.069047 9.930699 13.451622 7.382986 8.723577 29 C 6.274576 9.348223 12.194955 5.981245 7.833726 30 C 6.750384 10.241336 13.381676 7.177161 8.787962 31 C 8.173733 11.625465 14.634368 8.399369 10.030147 32 H 2.788553 2.421014 6.029305 3.294869 4.031814 33 H 3.292940 3.859658 7.401946 2.516485 2.072233 34 H 3.175934 2.283392 6.446148 3.337289 2.055370 35 H 4.369881 5.021568 6.955579 2.498519 5.174860 36 H 4.812954 4.044613 5.458932 3.063577 5.119120 37 H 3.884802 4.728870 7.055343 3.823551 5.899079 38 H 5.171363 4.515895 6.315721 0.971433 2.527690 39 H 6.394457 4.477536 4.487665 2.327387 3.929571 40 H 6.911158 2.574762 2.602305 5.815575 4.959999 41 H 8.287968 5.181042 2.587597 4.750194 5.444958 42 H 5.638419 2.895568 5.830120 4.856201 2.123574 43 H 2.444891 6.763179 11.038269 6.094371 6.573197 44 H 7.959461 5.937902 6.587121 4.665743 3.120838 45 H 4.430717 8.644462 12.599094 6.967048 7.927540 46 H 4.881944 7.374750 10.059377 3.891384 6.030713 47 H 6.769653 10.787237 14.443777 8.418742 9.622641 48 H 7.093854 9.821201 12.308980 6.137934 8.152161 6 7 8 9 10 6 N 0.000000 7 N 5.162089 0.000000 8 N 6.972105 2.252131 0.000000 9 N 7.585574 10.777412 12.844027 0.000000 10 C 3.184459 2.960232 4.396020 10.289279 0.000000 11 C 2.477700 4.456599 5.815375 10.001361 1.554132 12 C 3.512587 2.417912 3.592643 10.304392 1.543093 13 C 4.624159 3.290371 4.138446 11.721839 1.526492 14 C 2.992574 5.382603 6.881467 10.031072 2.540590 15 C 1.293943 4.921783 6.434708 8.841317 2.524755 16 C 5.489317 4.059674 4.204182 12.829765 2.558692 17 C 5.431098 3.641050 4.545003 12.097207 2.539961 18 C 1.375371 6.030749 7.762805 6.844670 4.376256 19 C 6.814497 4.953631 4.670373 14.122820 3.846684 20 C 6.766753 4.606365 4.982648 13.449397 3.828904 21 C 6.019908 2.197688 1.319608 12.322759 3.513226 22 C 2.308535 6.454931 7.880464 7.754840 4.743126 23 C 7.339948 5.159560 5.021781 14.379599 4.311411 24 C 2.446307 6.768415 8.663513 5.378394 5.477650 25 C 6.465237 1.320480 1.351902 11.914646 4.057641 26 C 3.730749 7.938463 9.740008 4.819884 6.762892 27 C 2.817069 6.594150 8.677990 4.821906 5.530504 28 C 4.860809 8.807243 10.697574 3.501194 7.855147 29 C 4.197697 7.612882 9.736970 3.503162 6.818498 30 C 5.051813 8.665335 10.700165 2.586407 7.883609 31 C 6.444701 9.802537 11.861202 1.159225 9.198804 32 H 3.320002 4.920433 5.892431 10.904322 2.132204 33 H 2.937340 2.706391 4.198582 9.311727 2.147196 34 H 3.894669 3.294423 3.913282 10.891880 2.193780 35 H 2.731544 5.320033 7.084799 9.216123 2.809403 36 H 4.020083 5.458089 6.773000 10.970080 2.750831 37 H 3.246831 6.389368 7.828429 10.106005 3.486866 38 H 3.770016 2.036110 4.131321 9.631659 1.926581 39 H 5.190499 3.607014 4.936306 11.386005 2.703675 40 H 7.554555 5.744777 5.132995 14.967681 4.705334 41 H 7.501356 5.227774 5.640548 13.853308 4.699002 42 H 6.313774 3.221376 2.148143 12.880069 3.900532 43 H 3.347510 7.288785 8.607927 7.726107 5.753500 44 H 7.204088 2.096593 2.143483 12.161199 4.893459 45 H 4.090058 8.330122 9.967990 5.620632 7.055574 46 H 2.434279 5.858483 8.007865 5.640591 4.748655 47 H 5.824631 9.749005 11.571802 3.480486 8.832665 48 H 4.825498 7.762697 9.953818 3.484084 7.145274 11 12 13 14 15 11 C 0.000000 12 C 2.534686 0.000000 13 C 2.513972 2.527243 0.000000 14 C 1.526226 3.885947 3.072345 0.000000 15 C 1.499864 2.853562 3.842418 2.481255 0.000000 16 C 3.174635 3.059666 1.389244 3.881759 4.474730 17 C 3.524012 3.662766 1.392582 3.566670 4.866025 18 C 3.659004 4.344027 5.849639 4.264490 2.213666 19 C 4.440377 4.368168 2.442848 4.891494 5.805111 20 C 4.698153 4.817412 2.431566 4.633975 6.117618 21 C 4.780988 2.523611 3.420407 5.991337 5.348898 22 C 3.902806 4.454171 6.130834 4.764905 2.429995 23 C 5.044613 5.075111 2.784949 5.179784 6.487471 24 C 4.916065 5.460845 6.974511 5.300160 3.572370 25 C 5.580800 3.461469 4.000131 6.496578 6.148523 26 C 6.144619 6.593665 8.267709 6.574592 4.715166 27 C 5.184742 5.711776 6.974939 5.326073 4.103185 28 C 7.329183 7.717341 9.361741 7.638265 5.957971 29 C 6.541996 6.976234 8.237464 6.589229 5.484632 30 C 7.504345 7.888563 9.353014 7.648955 6.284012 31 C 8.875774 9.210069 10.647468 8.949266 7.692674 32 H 1.091068 2.811109 2.614437 2.156137 2.109731 33 H 2.844786 1.088642 3.443355 4.151580 2.609727 34 H 2.705461 1.085512 2.900602 4.189971 2.968630 35 H 2.150609 4.143546 3.545282 1.087015 2.712911 36 H 2.164623 4.226333 2.702512 1.088692 3.431974 37 H 2.158467 4.683423 4.006126 1.088496 2.729349 38 H 3.218495 2.423925 2.684159 3.747321 3.744387 39 H 3.695081 3.911553 2.123487 3.528423 4.880425 40 H 5.162425 5.035031 3.415483 5.692556 6.454191 41 H 5.569672 5.734413 3.414316 5.313522 6.967257 42 H 4.921813 2.858360 3.734212 6.218583 5.475649 43 H 4.935110 5.316145 7.124473 5.808788 3.486336 44 H 6.438538 4.441065 4.785006 7.220569 7.009260 45 H 6.332115 6.769017 8.539161 6.886286 4.843059 46 H 4.526864 5.117603 6.126633 4.559380 3.691755 47 H 8.268174 8.617603 10.345072 8.613248 6.853211 48 H 7.001342 7.412666 8.482566 6.910734 6.113233 16 17 18 19 20 16 C 0.000000 17 C 2.365472 0.000000 18 C 6.597012 6.743592 0.000000 19 C 1.380106 2.779907 7.953036 0.000000 20 C 2.748286 1.387724 8.079311 2.420356 0.000000 21 C 3.368717 4.200332 6.775065 4.104529 4.822163 22 C 6.610547 7.219821 1.368287 7.960748 8.486425 23 C 2.358122 2.380520 8.585511 1.383518 1.382462 24 C 7.858760 7.711664 1.466543 9.207029 9.081277 25 C 4.498761 4.176378 7.308619 5.100173 4.808495 26 C 9.069818 9.068068 2.503305 10.432610 10.434174 27 C 8.043583 7.478205 2.472529 9.341623 8.850315 28 C 10.254813 10.052217 3.768541 11.609842 11.430778 29 C 9.355742 8.638737 3.748547 10.636192 9.999357 30 C 10.387930 9.865071 4.258292 11.707333 11.238678 31 C 11.727551 11.077533 5.685453 13.031956 12.440454 32 H 2.758539 3.796496 4.307540 3.966654 4.758900 33 H 4.113707 4.460056 3.568336 5.439068 5.711276 34 H 2.951986 4.216460 4.566725 4.243492 5.220791 35 H 4.602217 3.800800 4.040915 5.623207 4.968758 36 H 3.445663 2.918665 5.321521 4.219936 3.782356 37 H 4.598516 4.554113 4.318000 5.549506 5.507116 38 H 3.947829 2.865955 4.889386 4.997697 4.172398 39 H 3.341296 1.079635 6.523853 3.859477 2.144143 40 H 2.146702 3.858739 8.612581 1.078884 3.402211 41 H 3.827796 2.159606 8.842177 3.390460 1.079640 42 H 3.297141 4.696670 6.992368 3.968005 5.210850 43 H 7.520458 8.252515 2.209088 8.860744 9.506094 44 H 5.369563 4.694938 8.055962 5.841686 5.210589 45 H 9.198137 9.463509 2.733153 10.563692 10.803978 46 H 7.277588 6.516309 2.655421 8.530529 7.877191 47 H 11.186179 11.081177 4.642271 12.550167 12.458517 48 H 9.689230 8.716384 4.613560 10.914200 10.042743 21 22 23 24 25 21 C 0.000000 22 C 6.763963 0.000000 23 C 4.757977 8.785009 0.000000 24 C 7.804204 2.533414 9.727294 0.000000 25 C 2.085681 7.652394 5.215948 8.048143 0.000000 26 C 8.859129 3.025088 11.027641 1.398433 9.179882 27 C 7.978481 3.761783 9.670779 1.398661 7.872143 28 C 9.915274 4.403639 12.121123 2.416682 10.028906 29 C 9.134303 4.941721 10.895816 2.417134 8.842775 30 C 10.044038 5.204650 12.066132 2.791989 9.879289 31 C 11.284932 6.608428 13.330133 4.219170 10.973563 32 H 4.754643 4.223394 4.801023 5.678908 5.903646 33 H 3.245871 3.778438 6.093569 4.561238 3.875340 34 H 2.646272 4.350135 5.204138 5.831797 4.126706 35 H 6.309649 4.833507 5.745621 4.826202 6.499703 36 H 5.979557 5.785876 4.331149 6.349607 6.431750 37 H 6.857955 4.688215 5.923940 5.360611 7.513774 38 H 3.748740 5.611735 5.053901 5.567473 3.233181 39 H 4.699051 7.192101 3.364854 7.322430 4.274907 40 H 4.540538 8.470556 2.155944 9.929839 5.781785 41 H 5.666621 9.353104 2.136159 9.748099 5.336349 42 H 1.077146 6.775912 4.876285 8.138189 3.142456 43 H 7.483438 1.076310 9.749617 2.938988 8.440406 44 H 3.126191 8.508350 5.745337 8.666829 1.076950 45 H 9.000068 2.730433 11.276317 2.155546 9.543430 46 H 7.361461 4.018188 8.762521 2.138461 7.144361 47 H 10.772408 5.065033 13.111330 3.396859 10.946379 48 H 9.468119 5.879053 11.042142 3.397519 8.950826 26 27 28 29 30 26 C 0.000000 27 C 2.409321 0.000000 28 C 1.381246 2.782331 0.000000 29 C 2.782198 1.381925 2.420688 0.000000 30 C 2.405119 2.404899 1.398775 1.397583 0.000000 31 C 3.709207 3.710339 2.446963 2.447826 1.427182 32 H 6.800816 6.115842 8.061015 7.489907 8.366787 33 H 5.650598 4.835249 6.731998 6.061562 6.912874 34 H 6.849761 6.304284 8.069386 7.610551 8.409027 35 H 6.158672 4.603024 7.089083 5.782442 6.932110 36 H 7.644885 6.290988 8.688802 7.519467 8.638215 37 H 6.518257 5.533074 7.604223 6.774681 7.720244 38 H 6.890817 5.206436 7.735550 6.275119 7.471488 39 H 8.708162 6.910102 9.584728 7.978809 9.264659 40 H 11.097267 10.171596 12.322891 11.493033 12.508950 41 H 11.125668 9.387413 12.049470 10.458319 11.750124 42 H 9.125334 8.474813 10.263202 9.687708 10.523203 43 H 2.918851 4.303674 4.250368 5.302821 5.284867 44 H 9.802208 8.347408 10.548338 9.206528 10.278669 45 H 1.080885 3.393839 2.126696 3.862997 3.379783 46 H 3.382539 1.079782 3.861993 2.142940 3.388795 47 H 2.141189 3.862631 1.080323 3.398385 2.150864 48 H 3.862626 2.141967 3.398532 1.080446 2.149636 31 32 33 34 35 31 C 0.000000 32 H 9.763758 0.000000 33 H 8.222422 3.337124 0.000000 34 H 9.772362 2.569226 1.773243 0.000000 35 H 8.170009 3.052148 4.206631 4.667577 0.000000 36 H 9.909181 2.508761 4.708015 4.528097 1.771299 37 H 9.022948 2.481878 4.882066 4.815870 1.768811 38 H 8.634350 4.021350 2.527969 3.479482 3.444242 39 H 10.409023 4.238808 4.493607 4.664882 3.443540 40 H 13.859818 4.511064 6.115307 4.707484 6.512559 41 H 12.888715 5.723128 6.562191 6.225090 5.508869 42 H 11.811764 4.662487 3.642363 2.544083 6.692533 43 H 6.618445 5.157925 4.603782 5.114791 5.890149 44 H 11.282828 6.839658 4.760318 5.174478 7.114412 45 H 4.571567 6.836332 5.865104 6.856370 6.628137 46 H 4.587728 5.539521 4.347997 5.820328 3.741885 47 H 2.665542 8.940263 7.620975 8.901046 8.107551 48 H 2.667063 8.012237 6.546722 8.152341 5.995616 36 37 38 39 40 36 H 0.000000 37 H 1.768089 0.000000 38 H 3.916605 4.786764 0.000000 39 H 3.003085 4.571022 2.413375 0.000000 40 H 5.056359 6.231240 5.965449 4.938273 0.000000 41 H 4.412899 6.178866 4.733291 2.496944 4.284738 42 H 6.208749 6.973112 4.555975 5.350579 4.167401 43 H 6.827230 5.658806 6.591394 8.246351 9.302643 44 H 7.109574 8.272191 3.752269 4.640250 6.550841 45 H 7.966973 6.738513 7.414811 9.215088 11.140535 46 H 5.448346 4.908889 4.301717 5.892268 9.412094 47 H 9.677271 8.520140 8.761396 10.639819 13.225950 48 H 7.751405 7.175098 6.363183 7.951392 11.827812 41 42 43 44 45 41 H 0.000000 42 H 6.140172 0.000000 43 H 10.392237 7.425451 0.000000 44 H 5.542899 4.154917 9.300200 0.000000 45 H 11.566480 9.143702 2.264869 10.244141 0.000000 46 H 8.368663 7.922275 4.766060 7.590942 4.280438 47 H 13.098409 11.074060 4.703369 11.474403 2.451500 48 H 10.397530 10.111996 6.319304 9.200323 4.943402 46 47 48 46 H 0.000000 47 H 4.942309 0.000000 48 H 2.477314 4.288985 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893723 0.0627889 0.0605817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9691480513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.9292924695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.001303 -0.000237 0.003943 Rot= 1.000000 0.000329 -0.000122 0.000172 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1452 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3054 370. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55105118 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000127773 0.000029708 -0.000034601 2 9 -0.000111511 -0.000073666 0.000057474 3 9 0.000014102 -0.000011156 0.000015745 4 8 -0.000132583 -0.000273469 0.000180796 5 7 0.000035399 0.000234774 -0.000214109 6 7 0.000107516 0.000071336 0.000048362 7 7 0.000232149 -0.000140871 -0.000012424 8 7 -0.000225194 0.000058013 0.000034146 9 7 -0.000137142 -0.000031374 0.000073366 10 6 0.000011258 -0.000221823 0.000096970 11 6 0.000074952 0.000112651 -0.000149121 12 6 -0.000019995 0.000169007 -0.000116189 13 6 0.000128496 0.000038834 -0.000534405 14 6 0.000064769 0.000181418 0.000029510 15 6 0.000209739 -0.000242304 0.000030295 16 6 -0.000090962 -0.000037038 0.000063199 17 6 0.000211665 0.000022546 0.000359491 18 6 -0.000100131 0.000105031 -0.000215227 19 6 -0.000050934 -0.000016564 -0.000058708 20 6 -0.000131671 -0.000030995 0.000054870 21 6 0.000195557 0.000374314 -0.000325721 22 6 0.000010533 -0.000102007 0.000042108 23 6 0.000069235 0.000047106 -0.000019700 24 6 -0.000025091 0.000038424 -0.000180560 25 6 -0.000173169 -0.000341602 0.000509280 26 6 -0.000093137 0.000058156 -0.000177694 27 6 -0.000089695 -0.000133314 0.000321613 28 6 -0.000116421 0.000037485 -0.000207739 29 6 0.000150124 -0.000028262 0.000199297 30 6 0.000024894 -0.000018880 0.000117823 31 6 0.000298138 0.000073419 -0.000146954 32 1 0.000046355 -0.000065082 0.000014442 33 1 -0.000001391 -0.000005210 -0.000010953 34 1 -0.000029481 0.000030728 0.000020405 35 1 -0.000022651 0.000024058 0.000055493 36 1 -0.000116015 0.000050906 -0.000024560 37 1 0.000012809 -0.000026026 0.000010383 38 1 0.000017845 0.000041312 0.000086988 39 1 0.000071011 -0.000030625 -0.000039397 40 1 0.000008541 -0.000003173 -0.000044491 41 1 -0.000001892 0.000005614 0.000048128 42 1 -0.000074167 0.000048341 0.000002760 43 1 -0.000050881 0.000012386 -0.000041014 44 1 -0.000017607 -0.000009256 0.000049649 45 1 -0.000022843 -0.000017780 0.000041399 46 1 -0.000115686 -0.000032652 0.000022827 47 1 0.000033163 0.000025404 -0.000067626 48 1 0.000049772 0.000002157 0.000034376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534405 RMS 0.000133735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393621 RMS 0.000112592 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.86D-05 DEPred=-2.77D-05 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 5.8157D-01 2.0333D-01 Trust test= 6.72D-01 RLast= 6.78D-02 DXMaxT set to 3.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00368 0.00440 0.00773 Eigenvalues --- 0.01117 0.01193 0.01317 0.01462 0.01671 Eigenvalues --- 0.01720 0.01720 0.01736 0.01788 0.01839 Eigenvalues --- 0.02029 0.02112 0.02121 0.02182 0.02189 Eigenvalues --- 0.02200 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02257 0.02261 0.02282 0.02285 0.02292 Eigenvalues --- 0.02314 0.02319 0.02331 0.02349 0.02409 Eigenvalues --- 0.02521 0.02578 0.02594 0.03991 0.04453 Eigenvalues --- 0.04795 0.05404 0.05486 0.05678 0.05760 Eigenvalues --- 0.05860 0.06438 0.07554 0.09117 0.12637 Eigenvalues --- 0.14460 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16099 0.16708 Eigenvalues --- 0.16968 0.17261 0.18519 0.21948 0.22123 Eigenvalues --- 0.22313 0.22460 0.23250 0.23637 0.23833 Eigenvalues --- 0.23911 0.24243 0.24625 0.24702 0.24894 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26519 0.27013 0.28090 0.29531 0.29752 Eigenvalues --- 0.30032 0.30675 0.32586 0.33469 0.34553 Eigenvalues --- 0.34939 0.34973 0.35003 0.35206 0.35483 Eigenvalues --- 0.35822 0.35921 0.35937 0.36000 0.36036 Eigenvalues --- 0.36062 0.36148 0.36211 0.36326 0.36406 Eigenvalues --- 0.36488 0.39007 0.41386 0.42143 0.42879 Eigenvalues --- 0.43461 0.43852 0.45198 0.45964 0.46571 Eigenvalues --- 0.47298 0.47429 0.47953 0.47992 0.48327 Eigenvalues --- 0.48388 0.48821 0.48993 0.50189 0.52150 Eigenvalues --- 0.53076 0.53631 0.55576 0.57011 0.60368 Eigenvalues --- 0.62097 0.65727 1.28563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.76799732D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92256 0.30969 -0.23225 Iteration 1 RMS(Cart)= 0.01416869 RMS(Int)= 0.00002796 Iteration 2 RMS(Cart)= 0.00006544 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29756 -0.00011 -0.00026 -0.00025 -0.00051 3.29705 R2 3.23466 0.00004 -0.00029 0.00013 -0.00016 3.23450 R3 2.55775 0.00003 -0.00026 0.00006 -0.00019 2.55756 R4 2.52957 -0.00002 0.00046 -0.00009 0.00037 2.52994 R5 2.65522 -0.00035 0.00061 -0.00091 -0.00029 2.65492 R6 1.83574 0.00003 -0.00002 0.00005 0.00003 1.83577 R7 2.55124 -0.00030 0.00036 -0.00074 -0.00038 2.55086 R8 2.72811 0.00020 0.00016 0.00035 0.00051 2.72862 R9 2.53214 0.00010 -0.00048 0.00040 -0.00007 2.53207 R10 2.44520 -0.00004 0.00038 -0.00017 0.00021 2.44540 R11 2.59907 -0.00025 0.00038 -0.00065 -0.00027 2.59881 R12 2.49535 0.00016 -0.00017 0.00032 0.00015 2.49549 R13 2.49370 -0.00029 0.00070 -0.00075 -0.00005 2.49364 R14 2.55472 -0.00024 0.00037 -0.00055 -0.00019 2.55454 R15 2.19062 -0.00016 0.00011 -0.00012 -0.00001 2.19060 R16 2.93688 -0.00013 0.00040 -0.00117 -0.00076 2.93612 R17 2.91602 0.00021 0.00032 -0.00008 0.00024 2.91626 R18 2.88465 -0.00008 0.00006 -0.00028 -0.00022 2.88443 R19 2.88415 -0.00021 0.00011 -0.00054 -0.00043 2.88372 R20 2.83433 -0.00007 0.00027 -0.00046 -0.00019 2.83414 R21 2.06182 0.00001 -0.00019 0.00006 -0.00013 2.06169 R22 2.05723 -0.00000 -0.00007 0.00003 -0.00004 2.05719 R23 2.05132 0.00001 -0.00018 0.00031 0.00013 2.05146 R24 2.62529 0.00028 0.00010 0.00025 0.00035 2.62564 R25 2.63160 -0.00036 0.00016 -0.00060 -0.00044 2.63116 R26 2.05416 -0.00005 -0.00003 0.00003 -0.00000 2.05416 R27 2.05733 0.00011 -0.00002 0.00015 0.00013 2.05746 R28 2.05696 0.00003 -0.00005 0.00010 0.00005 2.05701 R29 2.60802 0.00002 0.00002 0.00006 0.00008 2.60810 R30 2.62242 0.00007 0.00003 0.00014 0.00018 2.62260 R31 2.04021 0.00007 -0.00003 0.00009 0.00006 2.04027 R32 2.58569 0.00010 -0.00005 0.00022 0.00016 2.58585 R33 2.77137 -0.00006 0.00011 -0.00025 -0.00013 2.77123 R34 2.61447 -0.00012 0.00003 -0.00024 -0.00021 2.61426 R35 2.03880 -0.00004 0.00005 -0.00011 -0.00006 2.03874 R36 2.61247 -0.00013 0.00003 -0.00024 -0.00021 2.61227 R37 2.04022 -0.00005 0.00004 -0.00013 -0.00009 2.04013 R38 2.03551 0.00000 -0.00001 -0.00002 -0.00003 2.03548 R39 2.03393 -0.00006 0.00008 -0.00018 -0.00010 2.03383 R40 2.64266 -0.00011 0.00025 -0.00028 -0.00002 2.64263 R41 2.64309 -0.00038 0.00037 -0.00088 -0.00051 2.64258 R42 2.03514 -0.00004 0.00009 -0.00018 -0.00008 2.03506 R43 2.61018 0.00008 -0.00006 0.00020 0.00014 2.61032 R44 2.04258 0.00004 -0.00012 0.00012 -0.00001 2.04257 R45 2.61146 0.00020 -0.00012 0.00039 0.00028 2.61174 R46 2.04049 0.00009 -0.00015 0.00027 0.00012 2.04061 R47 2.64330 -0.00026 0.00026 -0.00056 -0.00029 2.64301 R48 2.04152 -0.00001 -0.00002 -0.00003 -0.00005 2.04146 R49 2.64105 -0.00011 0.00017 -0.00026 -0.00009 2.64096 R50 2.04175 -0.00003 -0.00000 -0.00009 -0.00010 2.04165 R51 2.69698 0.00018 -0.00026 0.00045 0.00020 2.69718 A1 1.55907 -0.00012 0.00038 -0.00053 -0.00015 1.55891 A2 1.86583 -0.00010 0.00026 -0.00088 -0.00062 1.86521 A3 2.09158 0.00006 0.00021 0.00003 0.00023 2.09182 A4 1.91231 -0.00005 0.00018 -0.00018 0.00000 1.91231 A5 2.26966 -0.00002 -0.00026 -0.00007 -0.00032 2.26933 A6 1.95509 -0.00002 -0.00010 -0.00026 -0.00036 1.95473 A7 1.78956 -0.00025 0.00074 -0.00154 -0.00080 1.78876 A8 1.79149 -0.00034 0.00098 -0.00233 -0.00135 1.79014 A9 1.87518 -0.00018 0.00070 -0.00236 -0.00166 1.87352 A10 1.89744 -0.00013 0.00030 -0.00118 -0.00088 1.89656 A11 1.92963 -0.00001 -0.00073 0.00038 -0.00035 1.92928 A12 1.91714 0.00037 -0.00015 0.00226 0.00211 1.91925 A13 1.90906 -0.00010 -0.00034 0.00093 0.00059 1.90965 A14 1.93444 0.00004 0.00024 -0.00009 0.00015 1.93459 A15 1.93954 -0.00030 0.00040 -0.00151 -0.00111 1.93842 A16 1.94624 0.00020 0.00065 -0.00027 0.00037 1.94661 A17 1.85182 0.00009 -0.00024 0.00089 0.00065 1.85246 A18 1.92261 -0.00001 0.00037 -0.00078 -0.00041 1.92220 A19 1.91669 0.00006 -0.00096 0.00099 0.00002 1.91671 A20 1.88481 -0.00003 -0.00028 0.00085 0.00057 1.88539 A21 1.92907 0.00013 0.00017 -0.00027 -0.00009 1.92898 A22 1.90292 -0.00003 -0.00046 0.00030 -0.00016 1.90276 A23 1.88279 -0.00008 -0.00008 -0.00025 -0.00033 1.88246 A24 1.88682 -0.00008 0.00053 -0.00045 0.00008 1.88690 A25 1.95420 0.00003 0.00009 0.00029 0.00038 1.95458 A26 1.90754 0.00002 -0.00028 0.00039 0.00011 1.90765 A27 2.14023 0.00039 -0.00002 0.00004 0.00002 2.14025 A28 2.10972 -0.00037 -0.00000 -0.00007 -0.00007 2.10965 A29 2.03323 -0.00002 0.00002 0.00003 0.00005 2.03328 A30 1.91323 -0.00006 0.00072 -0.00054 0.00018 1.91342 A31 1.93089 -0.00008 -0.00002 -0.00034 -0.00036 1.93053 A32 1.92255 0.00002 -0.00023 0.00030 0.00008 1.92263 A33 1.90244 0.00005 -0.00019 0.00009 -0.00010 1.90234 A34 1.89876 0.00003 -0.00009 0.00013 0.00003 1.89880 A35 1.89548 0.00004 -0.00019 0.00037 0.00017 1.89565 A36 1.98643 0.00014 -0.00022 0.00062 0.00040 1.98683 A37 2.11859 0.00002 -0.00004 -0.00016 -0.00020 2.11838 A38 2.17814 -0.00016 0.00027 -0.00047 -0.00020 2.17794 A39 2.07450 0.00021 0.00001 0.00020 0.00021 2.07471 A40 2.04805 -0.00014 -0.00001 -0.00013 -0.00014 2.04791 A41 2.16061 -0.00007 -0.00000 -0.00007 -0.00007 2.16053 A42 2.12909 0.00004 0.00005 -0.00007 -0.00001 2.12907 A43 2.05671 -0.00004 0.00041 -0.00003 0.00038 2.05710 A44 2.09737 0.00000 -0.00046 0.00009 -0.00037 2.09700 A45 1.99976 -0.00003 0.00010 -0.00005 0.00005 1.99981 A46 2.07305 -0.00009 0.00061 -0.00070 -0.00010 2.07295 A47 2.21033 0.00011 -0.00070 0.00075 0.00005 2.21038 A48 2.04445 0.00002 -0.00015 0.00002 -0.00013 2.04432 A49 2.11416 0.00001 -0.00008 0.00013 0.00005 2.11420 A50 2.12457 -0.00003 0.00023 -0.00015 0.00008 2.12465 A51 2.06794 0.00004 -0.00023 0.00018 -0.00004 2.06789 A52 2.12325 -0.00000 -0.00015 0.00004 -0.00011 2.12314 A53 2.09200 -0.00003 0.00037 -0.00022 0.00016 2.09215 A54 1.92650 0.00027 -0.00072 0.00157 0.00085 1.92735 A55 2.13921 -0.00004 0.00014 -0.00005 0.00009 2.13929 A56 2.21747 -0.00023 0.00058 -0.00151 -0.00093 2.21654 A57 1.92441 0.00004 -0.00015 0.00022 0.00006 1.92448 A58 2.10912 -0.00003 -0.00005 -0.00019 -0.00023 2.10888 A59 2.24965 -0.00001 0.00020 -0.00003 0.00017 2.24982 A60 2.06802 -0.00002 -0.00011 -0.00004 -0.00015 2.06787 A61 2.08411 0.00002 -0.00020 0.00014 -0.00006 2.08405 A62 2.13106 -0.00000 0.00031 -0.00010 0.00021 2.13127 A63 2.12545 0.00013 -0.00064 0.00085 0.00021 2.12566 A64 2.08183 -0.00006 0.00056 -0.00057 -0.00001 2.08182 A65 2.07590 -0.00007 0.00007 -0.00028 -0.00020 2.07570 A66 2.00463 0.00037 -0.00116 0.00248 0.00131 2.00594 A67 2.12311 -0.00015 0.00046 -0.00101 -0.00055 2.12256 A68 2.15544 -0.00022 0.00070 -0.00147 -0.00077 2.15467 A69 2.10799 0.00007 -0.00006 0.00023 0.00016 2.10815 A70 2.09857 -0.00006 0.00019 -0.00027 -0.00008 2.09848 A71 2.07659 -0.00001 -0.00012 0.00004 -0.00008 2.07651 A72 2.10751 -0.00002 0.00018 -0.00011 0.00008 2.10758 A73 2.07183 -0.00008 0.00053 -0.00060 -0.00007 2.07175 A74 2.10385 0.00010 -0.00072 0.00071 -0.00000 2.10385 A75 2.09085 0.00007 -0.00027 0.00033 0.00006 2.09091 A76 2.10120 0.00005 -0.00031 0.00039 0.00008 2.10129 A77 2.09112 -0.00012 0.00058 -0.00072 -0.00014 2.09098 A78 2.09118 0.00014 -0.00050 0.00064 0.00014 2.09132 A79 2.10131 -0.00002 -0.00007 0.00004 -0.00004 2.10127 A80 2.09070 -0.00012 0.00057 -0.00068 -0.00011 2.09059 A81 2.09293 -0.00019 0.00058 -0.00081 -0.00024 2.09269 A82 2.09379 0.00009 -0.00020 0.00037 0.00017 2.09396 A83 2.09647 0.00010 -0.00038 0.00044 0.00006 2.09653 A84 3.14098 -0.00001 0.00005 -0.00030 -0.00024 3.14074 A85 3.14164 -0.00002 -0.00005 -0.00044 -0.00049 3.14116 D1 0.00561 -0.00002 -0.00030 -0.00025 -0.00055 0.00506 D2 -3.12832 0.00002 -0.00124 0.00155 0.00031 -3.12801 D3 -0.00511 0.00002 0.00053 -0.00034 0.00019 -0.00492 D4 3.13261 0.00000 0.00034 -0.00021 0.00013 3.13274 D5 -2.87606 -0.00012 -0.00373 0.00449 0.00076 -2.87530 D6 -0.80221 0.00014 -0.00335 0.00521 0.00186 -0.80035 D7 1.32501 0.00011 -0.00332 0.00457 0.00125 1.32626 D8 3.02466 -0.00006 -0.00006 -0.00113 -0.00119 3.02348 D9 0.01725 -0.00005 -0.00092 0.00039 -0.00053 0.01672 D10 -1.02611 0.00007 -0.00136 0.00410 0.00275 -1.02337 D11 1.04556 0.00003 -0.00089 0.00357 0.00269 1.04824 D12 3.11528 0.00000 -0.00152 0.00407 0.00255 3.11782 D13 1.95008 0.00007 -0.00024 0.00222 0.00198 1.95206 D14 -2.26144 0.00003 0.00023 0.00170 0.00192 -2.25952 D15 -0.19172 -0.00001 -0.00041 0.00219 0.00178 -0.18994 D16 -0.02399 0.00006 0.00104 -0.00041 0.00063 -0.02336 D17 3.11993 0.00000 0.00088 -0.00069 0.00019 3.12011 D18 -3.01342 0.00005 0.00001 0.00130 0.00131 -3.01211 D19 0.13049 -0.00000 -0.00015 0.00102 0.00087 0.13136 D20 -0.00441 0.00002 -0.00002 0.00077 0.00074 -0.00366 D21 3.12922 -0.00002 0.00094 -0.00110 -0.00016 3.12907 D22 0.00031 -0.00000 0.00046 -0.00106 -0.00060 -0.00028 D23 -3.13230 -0.00002 -0.00007 -0.00115 -0.00122 -3.13352 D24 -0.00549 0.00002 0.00056 -0.00030 0.00026 -0.00523 D25 3.13085 0.00001 0.00041 -0.00030 0.00011 3.13096 D26 0.01904 -0.00004 -0.00063 0.00018 -0.00045 0.01859 D27 -3.12500 0.00002 -0.00047 0.00048 0.00002 -3.12499 D28 -0.00827 0.00001 0.00003 0.00009 0.00012 -0.00815 D29 3.13869 0.00002 0.00018 0.00009 0.00026 3.13896 D30 -0.89306 -0.00001 -0.00879 -0.00077 -0.00957 -0.90262 D31 1.25938 -0.00009 -0.00757 -0.00307 -0.01064 1.24873 D32 -2.97577 0.00003 -0.00770 -0.00167 -0.00937 -2.98514 D33 -2.95419 0.00005 -0.00947 0.00076 -0.00871 -2.96290 D34 -0.80176 -0.00003 -0.00825 -0.00154 -0.00979 -0.81155 D35 1.24628 0.00009 -0.00838 -0.00014 -0.00852 1.23776 D36 1.20218 -0.00017 -0.00945 -0.00117 -0.01063 1.19155 D37 -2.92858 -0.00026 -0.00823 -0.00347 -0.01170 -2.94028 D38 -0.88054 -0.00013 -0.00836 -0.00207 -0.01043 -0.89097 D39 1.29658 -0.00001 -0.00210 0.00131 -0.00078 1.29580 D40 -0.78485 0.00000 -0.00196 0.00138 -0.00058 -0.78544 D41 -2.88704 0.00001 -0.00202 0.00101 -0.00101 -2.88805 D42 -2.93930 -0.00009 -0.00117 -0.00093 -0.00210 -2.94140 D43 1.26244 -0.00008 -0.00103 -0.00086 -0.00190 1.26055 D44 -0.83974 -0.00007 -0.00109 -0.00123 -0.00232 -0.84207 D45 -0.82770 0.00006 -0.00153 0.00167 0.00014 -0.82756 D46 -2.90914 0.00007 -0.00140 0.00174 0.00034 -2.90880 D47 1.27186 0.00007 -0.00146 0.00137 -0.00009 1.27177 D48 -3.01789 -0.00009 -0.00554 -0.00050 -0.00604 -3.02393 D49 0.12900 -0.00008 -0.00534 -0.00113 -0.00646 0.12254 D50 1.20377 0.00019 -0.00575 0.00159 -0.00416 1.19961 D51 -1.93252 0.00021 -0.00555 0.00096 -0.00459 -1.93711 D52 -0.91260 -0.00023 -0.00550 -0.00179 -0.00728 -0.91989 D53 2.23429 -0.00022 -0.00529 -0.00241 -0.00770 2.22659 D54 1.13002 0.00002 0.00148 -0.00221 -0.00073 1.12929 D55 -0.96851 0.00005 0.00127 -0.00176 -0.00049 -0.96901 D56 -3.06440 0.00003 0.00167 -0.00220 -0.00053 -3.06493 D57 -1.03589 -0.00002 0.00011 -0.00024 -0.00013 -1.03602 D58 -3.13442 0.00001 -0.00010 0.00020 0.00011 -3.13431 D59 1.05288 -0.00001 0.00031 -0.00023 0.00007 1.05295 D60 -3.10966 -0.00002 0.00083 -0.00142 -0.00059 -3.11026 D61 1.07499 0.00001 0.00062 -0.00098 -0.00036 1.07463 D62 -1.02090 -0.00001 0.00102 -0.00141 -0.00039 -1.02129 D63 1.88161 0.00012 0.00091 -0.00312 -0.00221 1.87940 D64 -1.25145 0.00016 -0.00013 -0.00112 -0.00125 -1.25270 D65 -2.23954 -0.00013 0.00213 -0.00581 -0.00368 -2.24322 D66 0.91058 -0.00009 0.00109 -0.00381 -0.00272 0.90786 D67 -0.14637 -0.00008 0.00100 -0.00455 -0.00355 -0.14992 D68 3.00375 -0.00004 -0.00003 -0.00255 -0.00258 3.00117 D69 0.01039 -0.00002 -0.00031 -0.00066 -0.00097 0.00942 D70 -3.13997 0.00000 0.00003 -0.00059 -0.00056 -3.14053 D71 -3.13628 -0.00004 -0.00051 -0.00006 -0.00057 -3.13685 D72 -0.00346 -0.00001 -0.00017 0.00001 -0.00016 -0.00362 D73 3.13721 0.00001 -0.00002 0.00096 0.00095 3.13816 D74 0.00103 0.00002 -0.00064 0.00226 0.00163 0.00266 D75 0.00060 0.00002 0.00018 0.00037 0.00055 0.00115 D76 -3.13558 0.00003 -0.00044 0.00167 0.00123 -3.13435 D77 3.13682 0.00002 0.00046 -0.00042 0.00005 3.13686 D78 -0.00159 0.00002 0.00025 -0.00024 0.00001 -0.00158 D79 0.00387 -0.00001 0.00013 -0.00049 -0.00036 0.00351 D80 -3.13454 -0.00001 -0.00008 -0.00031 -0.00040 -3.13493 D81 0.00160 -0.00001 -0.00015 -0.00026 -0.00041 0.00120 D82 -3.14066 -0.00001 -0.00015 0.00014 -0.00002 -3.14067 D83 3.13766 -0.00002 0.00049 -0.00159 -0.00110 3.13656 D84 -0.00460 -0.00002 0.00048 -0.00119 -0.00071 -0.00531 D85 0.00390 -0.00001 -0.00068 0.00085 0.00017 0.00407 D86 -3.13342 0.00001 -0.00047 0.00071 0.00024 -3.13318 D87 3.13568 0.00001 -0.00009 0.00094 0.00085 3.13654 D88 -0.00164 0.00003 0.00012 0.00080 0.00092 -0.00072 D89 -3.01437 -0.00001 0.00005 -0.00139 -0.00134 -3.01571 D90 0.12874 -0.00002 0.00009 -0.00214 -0.00206 0.12668 D91 0.13740 -0.00003 -0.00055 -0.00149 -0.00204 0.13536 D92 -3.00268 -0.00004 -0.00052 -0.00224 -0.00276 -3.00544 D93 3.14109 -0.00000 0.00013 -0.00020 -0.00006 3.14103 D94 -0.00143 0.00002 -0.00009 0.00061 0.00051 -0.00091 D95 -0.00370 -0.00000 0.00034 -0.00037 -0.00002 -0.00373 D96 3.13696 0.00002 0.00012 0.00043 0.00055 3.13751 D97 3.13947 0.00001 -0.00012 0.00056 0.00043 3.13991 D98 -0.00119 -0.00001 0.00010 -0.00025 -0.00015 -0.00133 D99 -0.00147 0.00001 -0.00012 0.00017 0.00005 -0.00142 D100 3.14106 -0.00001 0.00011 -0.00064 -0.00053 3.14053 D101 -3.13479 -0.00001 -0.00002 -0.00076 -0.00079 -3.13557 D102 0.01649 -0.00001 -0.00026 -0.00045 -0.00070 0.01579 D103 0.00530 -0.00000 -0.00006 -0.00001 -0.00007 0.00523 D104 -3.12661 0.00000 -0.00029 0.00030 0.00001 -3.12660 D105 3.13595 0.00001 0.00006 0.00068 0.00074 3.13669 D106 -0.00286 0.00001 0.00010 0.00037 0.00047 -0.00239 D107 -0.00417 0.00000 0.00010 -0.00006 0.00004 -0.00413 D108 3.14020 -0.00001 0.00013 -0.00036 -0.00023 3.13997 D109 -0.00291 0.00000 -0.00002 0.00003 0.00001 -0.00289 D110 -3.13974 0.00000 -0.00010 0.00021 0.00012 -3.13962 D111 3.12912 -0.00000 0.00022 -0.00029 -0.00007 3.12905 D112 -0.00771 -0.00000 0.00014 -0.00010 0.00004 -0.00767 D113 0.00068 0.00000 -0.00006 0.00011 0.00005 0.00072 D114 -3.13945 -0.00000 0.00002 -0.00018 -0.00015 -3.13960 D115 3.13943 0.00001 -0.00010 0.00042 0.00032 3.13975 D116 -0.00069 0.00000 -0.00001 0.00013 0.00012 -0.00057 D117 -0.00067 0.00000 0.00005 0.00003 0.00007 -0.00060 D118 -3.14041 0.00000 -0.00005 0.00031 0.00026 -3.14015 D119 3.13618 -0.00000 0.00013 -0.00016 -0.00003 3.13615 D120 -0.00356 0.00000 0.00003 0.00013 0.00016 -0.00340 D121 0.00178 -0.00000 -0.00001 -0.00009 -0.00010 0.00168 D122 3.14152 -0.00001 0.00009 -0.00038 -0.00029 3.14123 D123 -3.14127 0.00000 -0.00010 0.00019 0.00010 -3.14118 D124 -0.00153 -0.00000 0.00000 -0.00009 -0.00009 -0.00162 Item Value Threshold Converged? Maximum Force 0.000394 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.056905 0.000006 NO RMS Displacement 0.014161 0.000004 NO Predicted change in Energy=-8.827289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735581 -1.634350 2.599815 2 9 0 -3.548809 -0.871016 1.755116 3 9 0 -6.937246 -0.933797 -1.463422 4 8 0 -0.780244 0.269580 -1.244934 5 7 0 -2.135619 1.986155 0.776046 6 7 0 1.549845 -1.057846 0.244369 7 7 0 -1.928430 2.716473 -0.340118 8 7 0 -3.740204 3.468119 0.768381 9 7 0 8.615685 0.883078 -1.717028 10 6 0 -1.495247 -0.203451 -0.131908 11 6 0 -0.874188 -1.569413 0.271211 12 6 0 -1.337680 0.808283 1.022690 13 6 0 -2.967202 -0.399759 -0.484938 14 6 0 -0.787748 -2.508097 -0.928819 15 6 0 0.480915 -1.396735 0.890212 16 6 0 -3.927693 -0.728605 0.463656 17 6 0 -3.412112 -0.259877 -1.796856 18 6 0 2.643224 -0.960756 1.072834 19 6 0 -5.263848 -0.912815 0.171149 20 6 0 -4.744005 -0.437038 -2.144293 21 6 0 -3.225748 2.437034 1.411412 22 6 0 2.386777 -1.236204 2.388434 23 6 0 -5.647420 -0.760569 -1.149273 24 6 0 3.934538 -0.574522 0.495016 25 6 0 -2.915131 3.592984 -0.295119 26 6 0 5.114425 -0.599698 1.245225 27 6 0 3.991551 -0.168525 -0.841928 28 6 0 6.318624 -0.224728 0.681889 29 6 0 5.191296 0.207464 -1.415831 30 6 0 6.363578 0.182379 -0.655413 31 6 0 7.606119 0.568927 -1.241771 32 1 0 -1.538358 -1.993684 1.025632 33 1 0 -0.289243 1.095642 1.080125 34 1 0 -1.647671 0.389640 1.975127 35 1 0 -0.100822 -2.097842 -1.664634 36 1 0 -1.766589 -2.633218 -1.388839 37 1 0 -0.423681 -3.484919 -0.615531 38 1 0 -0.998803 1.211239 -1.340954 39 1 0 -2.682842 -0.011291 -2.553194 40 1 0 -5.974793 -1.161790 0.943479 41 1 0 -5.082859 -0.328035 -3.163515 42 1 0 -3.594000 1.990130 2.319639 43 1 0 3.062646 -1.223332 3.225909 44 1 0 -3.035324 4.347147 -1.054406 45 1 0 5.096934 -0.923208 2.276409 46 1 0 3.078521 -0.151907 -1.418267 47 1 0 7.226574 -0.248338 1.266790 48 1 0 5.228323 0.521906 -2.448793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433079 0.000000 3 F 8.710507 4.673802 0.000000 4 O 4.550250 4.238657 6.277302 0.000000 5 N 4.967694 3.334532 6.049541 2.977924 0.000000 6 N 2.558029 5.321047 8.658098 3.067475 4.809498 7 N 5.888108 4.459339 6.298772 2.850317 1.349857 8 N 7.030078 4.454028 5.880382 4.800569 2.184255 9 N 9.331057 12.771357 15.660748 9.427764 11.091562 10 C 3.806097 2.867685 5.649928 1.404925 2.455368 11 C 2.831601 3.137408 6.338267 2.385250 3.806327 12 C 3.571021 2.871512 6.369516 2.396468 1.443926 13 C 4.974989 2.361820 4.123576 2.410061 2.823862 14 C 3.941474 4.184136 6.370286 2.795617 4.992156 15 C 1.744723 4.154891 7.796346 2.987638 4.278228 16 C 5.208615 1.353403 3.579545 3.717807 3.267880 17 C 6.198648 3.606754 3.604430 2.740743 3.646082 18 C 2.534660 6.230155 9.910536 4.313457 5.622251 19 C 6.512463 2.334964 2.339342 4.848304 4.307637 20 C 7.346154 4.101490 2.349608 4.125476 4.604771 21 C 5.803499 3.341510 5.779480 4.211238 1.339912 22 C 1.711623 5.980438 10.092851 5.049631 5.782341 23 C 7.453982 3.584946 1.338786 4.975918 4.856345 24 C 3.973253 7.594487 11.052612 5.095989 6.594153 25 C 7.002382 4.953009 6.167178 4.062623 2.082530 26 C 4.698904 8.682467 12.356827 6.457838 7.711674 27 C 4.959393 8.005945 10.973171 4.808781 6.693482 28 C 6.069254 9.946645 13.447053 7.372308 8.739056 29 C 6.274638 9.359885 12.182211 5.974308 7.851863 30 C 6.750656 10.255520 13.372009 7.168635 8.805625 31 C 8.174136 11.639896 14.622475 8.391704 10.048959 32 H 2.788901 2.415459 6.038770 3.294324 4.032137 33 H 3.288249 3.866280 7.401634 2.515822 2.072337 34 H 3.188520 2.291721 6.446294 3.337010 2.055419 35 H 4.370345 5.008833 6.937736 2.498489 5.174587 36 H 4.813310 4.020711 5.443279 3.069173 5.114833 37 H 3.886765 4.713691 7.046536 3.823552 5.899142 38 H 5.160923 4.519288 6.315163 0.971447 2.524784 39 H 6.393233 4.477785 4.487602 2.326007 3.920852 40 H 6.927906 2.574627 2.602204 5.815610 4.967580 41 H 8.293171 5.180837 2.587666 4.748747 5.437080 42 H 5.653372 2.916656 5.834226 4.856305 2.123575 43 H 2.444620 6.782234 11.048597 6.081532 6.582143 44 H 7.959357 5.948638 6.578804 4.663501 3.119985 45 H 4.430769 8.661602 12.601902 6.954411 7.938849 46 H 4.881802 7.383020 10.046341 3.885584 6.047609 47 H 6.769858 10.804401 14.440835 8.407505 9.637659 48 H 7.093843 9.831130 12.291911 6.133173 8.171368 6 7 8 9 10 6 N 0.000000 7 N 5.165802 0.000000 8 N 6.981660 2.253058 0.000000 9 N 7.585536 10.790532 12.865757 0.000000 10 C 3.184990 2.959216 4.396679 10.291943 0.000000 11 C 2.477571 4.455779 5.817040 10.001275 1.553728 12 C 3.525057 2.418144 3.593261 10.323814 1.543221 13 C 4.622627 3.287997 4.138699 11.718660 1.526374 14 C 2.990642 5.379949 6.878419 10.027258 2.539097 15 C 1.294052 4.923123 6.442011 8.841365 2.524653 16 C 5.491804 4.063456 4.211948 12.833131 2.558765 17 C 5.424424 3.630711 4.537184 12.082244 2.539608 18 C 1.375230 6.034771 7.775332 6.844951 4.376283 19 C 6.815630 4.955617 4.676618 14.122036 3.846739 20 C 6.760448 4.596427 4.974087 13.431552 3.828667 21 C 6.031788 2.197494 1.319580 12.345909 3.514062 22 C 2.308524 6.456753 7.892727 7.755351 4.742237 23 C 7.336977 5.155138 5.019629 14.368719 4.311143 24 C 2.446055 6.775137 8.678672 5.378744 5.478438 25 C 6.469720 1.320559 1.351802 11.930010 4.056554 26 C 3.730663 7.944313 9.755972 4.819999 6.763229 27 C 2.816533 6.604635 8.694729 4.822270 5.532657 28 C 4.860737 8.815275 10.715626 3.501218 7.856163 29 C 4.197313 7.625141 9.755734 3.503372 6.821082 30 C 5.051711 8.676314 10.719594 2.586503 7.885686 31 C 6.444645 9.814915 11.882133 1.159217 9.201262 32 H 3.320115 4.919655 5.894540 10.904244 2.132297 33 H 2.952668 2.707603 4.199401 9.336327 2.147349 34 H 3.913419 3.294440 3.913051 10.918423 2.194216 35 H 2.729576 5.317154 7.081285 9.212281 2.807559 36 H 4.018445 5.453917 6.765728 10.966479 2.749049 37 H 3.244213 6.387284 7.826831 10.099646 3.485711 38 H 3.762659 2.032636 4.130144 9.627435 1.926032 39 H 5.180470 3.592707 4.925157 11.364672 2.703689 40 H 7.557761 5.749923 5.143939 14.971368 4.705445 41 H 7.492601 5.214502 5.627906 13.827843 4.698631 42 H 6.328985 3.221181 2.147610 12.907233 3.902133 43 H 3.347467 7.290367 8.621365 7.726955 5.752346 44 H 7.205869 2.096311 2.142918 12.173120 4.891910 45 H 4.090129 8.333621 9.982631 5.620660 7.055132 46 H 2.433502 5.870227 8.023780 5.640979 4.751497 47 H 5.824594 9.756350 11.590112 3.480360 8.833376 48 H 4.824928 7.777000 9.973207 3.484272 7.148460 11 12 13 14 15 11 C 0.000000 12 C 2.536333 0.000000 13 C 2.514072 2.527380 0.000000 14 C 1.525999 3.887054 3.064659 0.000000 15 C 1.499761 2.861284 3.843762 2.480626 0.000000 16 C 3.172993 3.063121 1.389430 3.868440 4.479305 17 C 3.526024 3.659791 1.392350 3.563042 4.865022 18 C 3.658585 4.356560 5.849636 4.262915 2.213370 19 C 4.439623 4.370594 2.443003 4.877533 5.809779 20 C 4.700257 4.814941 2.431436 4.628027 6.117927 21 C 4.783462 2.523635 3.422044 5.989561 5.358059 22 C 3.902250 4.462821 6.133596 4.764398 2.429557 23 C 5.045369 5.074700 2.784797 5.169029 6.490046 24 C 4.915662 5.476027 6.973152 5.297735 3.572075 25 C 5.580010 3.461145 3.997592 6.492343 6.151052 26 C 6.144309 6.607692 8.267172 6.572983 4.714946 27 C 5.184301 5.729892 6.971739 5.321921 4.102849 28 C 7.328941 7.733192 9.360485 7.636012 5.957839 29 C 6.541673 6.995348 8.233854 6.584863 5.484430 30 C 7.504176 7.906779 9.350475 7.645578 6.283970 31 C 8.875653 9.229118 10.644541 8.945558 7.692705 32 H 1.090999 2.809145 2.619926 2.155902 2.110012 33 H 2.845877 1.088620 3.443415 4.155875 2.615560 34 H 2.709150 1.085583 2.901075 4.191569 2.983129 35 H 2.150542 4.146938 3.534303 1.087015 2.712417 36 H 2.164216 4.224141 2.691997 1.088762 3.431361 37 H 2.158341 4.685163 4.000595 1.088520 2.728749 38 H 3.216618 2.421575 2.683780 3.748048 3.737540 39 H 3.698140 3.907443 2.123546 3.530441 4.877075 40 H 5.160841 5.038877 3.415652 5.676573 6.460202 41 H 5.572368 5.730785 3.414078 5.309851 6.966377 42 H 4.925827 2.858289 3.737660 6.217843 5.488083 43 H 4.934438 5.323956 7.127954 5.808436 3.485812 44 H 6.436882 4.440707 4.781428 7.215382 7.009826 45 H 6.331879 6.780423 8.539867 6.885844 4.842871 46 H 4.526319 5.136446 6.122360 4.554034 3.691372 47 H 8.267936 8.632641 10.344300 8.611421 6.853068 48 H 7.000905 7.432738 8.477783 6.905385 6.112938 16 17 18 19 20 16 C 0.000000 17 C 2.365469 0.000000 18 C 6.603176 6.737465 0.000000 19 C 1.380147 2.779981 7.958462 0.000000 20 C 2.748232 1.387818 8.074363 2.420304 0.000000 21 C 3.378200 4.195360 6.790025 4.112613 4.817513 22 C 6.620797 7.217824 1.368371 7.972014 8.487187 23 C 2.357971 2.380474 8.585605 1.383409 1.382351 24 C 7.863803 7.702268 1.466472 9.210300 9.072043 25 C 4.503016 4.164942 7.314585 5.102558 4.796384 26 C 9.076748 9.059336 2.503381 10.438402 10.426118 27 C 8.045661 7.465551 2.472231 9.340380 8.836186 28 C 10.261020 10.041546 3.768706 11.614129 11.419902 29 C 9.357598 8.624512 3.748448 10.634075 9.982797 30 C 10.391942 9.852035 4.258477 11.708103 11.224029 31 C 11.731193 11.063293 5.685741 13.031805 12.423851 32 H 2.761370 3.805716 4.307527 3.972115 4.769460 33 H 4.116579 4.457214 3.581646 5.441216 5.708842 34 H 2.955252 4.214615 4.587971 4.245876 5.219224 35 H 4.587959 3.789491 4.039366 5.606356 4.954543 36 H 3.424859 2.916671 5.320095 4.198115 3.776100 37 H 4.586939 4.552707 4.316003 5.537310 5.503807 38 H 3.949432 2.862882 4.879374 4.998867 4.169977 39 H 3.341494 1.079666 6.512798 3.859583 2.144028 40 H 2.146742 3.858784 8.621332 1.078854 3.402123 41 H 3.827694 2.159584 8.833988 3.390385 1.079592 42 H 3.308707 4.694799 7.011791 3.978881 5.209639 43 H 7.532572 8.250994 2.209207 8.874598 9.507951 44 H 5.372532 4.681653 8.058839 5.842560 5.195755 45 H 9.206945 9.457027 2.733258 10.572513 10.799215 46 H 7.277448 6.502561 2.655052 8.526450 7.861319 47 H 11.193451 11.071030 4.642441 12.555979 12.448529 48 H 9.689105 8.700191 4.613337 10.909086 10.022954 21 22 23 24 25 21 C 0.000000 22 C 6.778473 0.000000 23 C 4.758809 8.791469 0.000000 24 C 7.821697 2.533459 9.723796 0.000000 25 C 2.084455 7.657202 5.210413 8.056698 0.000000 26 C 8.877379 3.025249 11.026187 1.398421 9.188309 27 C 7.997242 3.761712 9.662025 1.398393 7.883540 28 C 9.935403 4.403953 12.117198 2.416847 10.039508 29 C 9.154830 4.941855 10.885123 2.417081 8.856178 30 C 10.065307 5.205029 12.058072 2.792243 9.892243 31 C 11.307456 6.608965 13.320375 4.219528 10.988074 32 H 4.756824 4.223469 4.809904 5.678746 5.903451 33 H 3.245327 3.782891 6.093094 4.579534 3.875990 34 H 2.645737 4.369321 5.204119 5.855031 4.125758 35 H 6.308116 4.833004 5.728756 4.823766 6.494721 36 H 5.973107 5.785317 4.315676 6.347439 6.425026 37 H 6.857814 4.688198 5.915607 5.357032 7.510439 38 H 3.746649 5.600042 5.053159 5.558559 3.230912 39 H 4.691177 7.184785 3.364689 7.307429 4.259537 40 H 4.552774 8.485829 2.155867 9.936843 5.788224 41 H 5.659013 9.351170 2.136115 9.734426 5.319881 42 H 1.077129 6.795856 4.880187 8.159998 3.141172 43 H 7.498972 1.076257 9.758157 2.939205 8.445612 44 H 3.124908 8.510355 5.737666 8.671938 1.076906 45 H 9.017011 2.730470 11.278426 2.155483 9.549971 46 H 7.379262 4.018107 8.751278 2.138228 7.156084 47 H 10.792738 5.065333 13.108755 3.396989 10.956711 48 H 9.488952 5.879123 11.027931 3.397359 8.965806 26 27 28 29 30 26 C 0.000000 27 C 2.408935 0.000000 28 C 1.381320 2.782167 0.000000 29 C 2.781841 1.382071 2.420349 0.000000 30 C 2.405089 2.405085 1.398619 1.397537 0.000000 31 C 3.709363 3.710635 2.447039 2.447922 1.427285 32 H 6.800804 6.115462 8.060988 7.489595 8.366704 33 H 5.665780 4.859795 6.750251 6.087279 6.935861 34 H 6.872953 6.328362 8.093934 7.635656 8.434619 35 H 6.157152 4.598545 7.086890 5.777789 6.928664 36 H 7.643419 6.287288 8.686738 7.515475 8.635109 37 H 6.515945 5.526662 7.600713 6.767728 7.714762 38 H 6.880361 5.201577 7.726489 6.271402 7.465465 39 H 8.693192 6.892073 9.567534 7.958862 9.245365 40 H 11.107555 10.173607 12.331855 11.494466 12.513938 41 H 11.112849 9.368038 12.032940 10.435489 11.729110 42 H 9.148674 8.496816 10.288243 9.711490 10.548566 43 H 2.919216 4.303810 4.250957 5.303213 5.285530 44 H 9.807038 8.355442 10.555241 9.216554 10.288043 45 H 1.080881 3.393441 2.126710 3.862636 3.379688 46 H 3.382250 1.079845 3.861894 2.143121 3.388995 47 H 2.141283 3.862440 1.080296 3.398025 2.150615 48 H 3.862219 2.142035 3.398145 1.080396 2.149487 31 32 33 34 35 31 C 0.000000 32 H 9.763685 0.000000 33 H 8.246537 3.332745 0.000000 34 H 9.798632 2.567824 1.773356 0.000000 35 H 8.166235 3.052031 4.215156 4.672062 0.000000 36 H 9.905706 2.508140 4.709855 4.524166 1.771291 37 H 9.016847 2.481875 4.886191 4.818908 1.768853 38 H 8.629431 4.020371 2.525562 3.477420 3.444003 39 H 10.388416 4.248261 4.489501 4.662404 3.436577 40 H 13.864050 4.514505 6.118836 4.711181 6.494766 41 H 12.864984 5.734704 6.558513 6.222638 5.495413 42 H 11.838332 4.665928 3.641142 2.543315 6.692401 43 H 6.619328 5.157897 4.606212 5.133539 5.889797 44 H 11.293820 6.839123 4.761246 5.173539 7.107852 45 H 4.571659 6.836480 5.875182 6.877793 6.627839 46 H 4.588016 5.538985 4.374949 5.843397 3.735717 47 H 2.665494 8.940270 7.637319 8.925300 8.105840 48 H 2.667026 8.011728 6.574646 8.177276 5.989805 36 37 38 39 40 36 H 0.000000 37 H 1.768276 0.000000 38 H 3.920669 4.786534 0.000000 39 H 3.011602 4.574324 2.408338 0.000000 40 H 5.031281 6.216292 5.967444 4.938352 0.000000 41 H 4.411462 6.177870 4.729758 2.496579 4.284635 42 H 6.202224 6.974404 4.554301 5.346063 4.182893 43 H 6.826800 5.659145 6.578658 8.238793 9.321405 44 H 7.102607 8.267681 3.750126 4.622401 6.555945 45 H 7.966563 6.738165 7.402648 9.202259 11.154227 46 H 5.443607 4.900896 4.299851 5.873767 9.410644 47 H 9.675588 8.517335 8.751430 10.622853 13.236882 48 H 7.746425 7.166634 6.362356 7.929799 11.825910 41 42 43 44 45 41 H 0.000000 42 H 6.136414 0.000000 43 H 10.391129 7.447053 0.000000 44 H 5.522506 4.153532 9.302503 0.000000 45 H 11.557474 9.166337 2.264940 10.247175 0.000000 46 H 8.347757 7.942468 4.766191 7.599538 4.280131 47 H 13.082665 11.099732 4.703940 11.480984 2.451560 48 H 10.370810 10.135432 6.319671 9.212200 4.942990 46 47 48 46 H 0.000000 47 H 4.942183 0.000000 48 H 2.477429 4.288571 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2888184 0.0627338 0.0605786 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.5762474352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3118.5363977943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000638 -0.001250 -0.002012 Rot= 1.000000 0.000108 0.000024 -0.000031 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1331 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1457 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55106087 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000103277 0.000032630 -0.000006678 2 9 0.000022074 -0.000021054 0.000053979 3 9 0.000131427 0.000019629 0.000040863 4 8 -0.000122401 -0.000043984 0.000031425 5 7 0.000076921 -0.000042088 0.000054851 6 7 0.000009229 -0.000102698 0.000173936 7 7 -0.000085635 0.000058226 0.000085859 8 7 0.000223674 -0.000188640 -0.000081474 9 7 -0.000128314 -0.000044938 0.000054216 10 6 0.000135666 -0.000124860 -0.000056638 11 6 0.000021733 0.000057168 -0.000027305 12 6 -0.000109058 0.000054797 -0.000017685 13 6 -0.000026934 0.000005601 -0.000176448 14 6 0.000009619 0.000019267 -0.000087474 15 6 0.000073717 0.000037185 -0.000078491 16 6 -0.000022303 -0.000010937 0.000020957 17 6 0.000076905 0.000039837 0.000151834 18 6 -0.000065601 0.000091430 -0.000065639 19 6 0.000040302 0.000001988 -0.000009429 20 6 -0.000029886 -0.000032824 0.000071029 21 6 -0.000013434 0.000065852 -0.000003792 22 6 0.000067255 -0.000054682 0.000019726 23 6 -0.000160629 -0.000003523 -0.000117752 24 6 0.000051618 -0.000018241 -0.000037108 25 6 -0.000143425 0.000135360 -0.000042886 26 6 -0.000016936 0.000065173 -0.000136996 27 6 -0.000027821 -0.000034059 0.000046281 28 6 -0.000159947 -0.000015414 -0.000067604 29 6 0.000045269 -0.000053264 0.000208499 30 6 0.000025751 0.000007838 -0.000031912 31 6 0.000222739 0.000086054 -0.000080746 32 1 0.000032634 -0.000090620 0.000017615 33 1 0.000030333 -0.000027850 0.000009005 34 1 -0.000072768 -0.000025977 0.000039943 35 1 -0.000011608 0.000022788 0.000059890 36 1 -0.000032135 -0.000000999 -0.000009069 37 1 0.000014442 -0.000012972 -0.000010861 38 1 0.000046366 0.000058305 -0.000061271 39 1 0.000054378 -0.000011228 0.000006565 40 1 -0.000001278 -0.000002102 -0.000030232 41 1 -0.000021438 0.000006951 0.000023020 42 1 -0.000041497 0.000067673 0.000053695 43 1 -0.000003129 0.000005187 -0.000025561 44 1 -0.000004943 0.000023008 -0.000003938 45 1 -0.000015479 -0.000012742 0.000047162 46 1 -0.000067489 -0.000016429 0.000033995 47 1 0.000037364 0.000017737 -0.000034934 48 1 0.000037950 0.000012438 -0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223674 RMS 0.000071433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189755 RMS 0.000050131 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.68D-06 DEPred=-8.83D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.8157D-01 1.0771D-01 Trust test= 1.10D+00 RLast= 3.59D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00324 0.00353 0.00437 0.00746 Eigenvalues --- 0.01079 0.01188 0.01314 0.01461 0.01670 Eigenvalues --- 0.01720 0.01722 0.01737 0.01790 0.01841 Eigenvalues --- 0.02023 0.02110 0.02121 0.02178 0.02187 Eigenvalues --- 0.02194 0.02223 0.02225 0.02227 0.02232 Eigenvalues --- 0.02257 0.02261 0.02282 0.02286 0.02293 Eigenvalues --- 0.02314 0.02316 0.02329 0.02344 0.02428 Eigenvalues --- 0.02521 0.02579 0.02590 0.03975 0.04485 Eigenvalues --- 0.04803 0.05453 0.05554 0.05676 0.05770 Eigenvalues --- 0.05884 0.06428 0.07514 0.09183 0.12634 Eigenvalues --- 0.15093 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16048 0.16238 0.16587 Eigenvalues --- 0.16851 0.17321 0.18474 0.21997 0.22100 Eigenvalues --- 0.22411 0.22916 0.23352 0.23647 0.23826 Eigenvalues --- 0.24035 0.24399 0.24653 0.24885 0.24978 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25044 Eigenvalues --- 0.26779 0.27207 0.28894 0.29683 0.29974 Eigenvalues --- 0.30497 0.32029 0.33109 0.34006 0.34568 Eigenvalues --- 0.34951 0.34972 0.34979 0.35271 0.35460 Eigenvalues --- 0.35845 0.35933 0.35950 0.35986 0.36036 Eigenvalues --- 0.36045 0.36143 0.36226 0.36338 0.36461 Eigenvalues --- 0.36638 0.38824 0.41307 0.42135 0.42883 Eigenvalues --- 0.43475 0.43888 0.45284 0.46097 0.46451 Eigenvalues --- 0.47218 0.47354 0.47984 0.48055 0.48116 Eigenvalues --- 0.48429 0.48839 0.48958 0.49634 0.52663 Eigenvalues --- 0.53105 0.53805 0.55584 0.57198 0.60630 Eigenvalues --- 0.62136 0.66244 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.22660956D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46672 -0.81751 -0.46181 -0.18740 Iteration 1 RMS(Cart)= 0.01942254 RMS(Int)= 0.00009873 Iteration 2 RMS(Cart)= 0.00020403 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29705 -0.00001 -0.00164 0.00059 -0.00104 3.29601 R2 3.23450 0.00010 -0.00104 0.00087 -0.00018 3.23432 R3 2.55756 0.00006 -0.00101 0.00058 -0.00043 2.55713 R4 2.52994 -0.00014 0.00179 -0.00107 0.00071 2.53065 R5 2.65492 -0.00001 0.00041 -0.00029 0.00013 2.65505 R6 1.83577 0.00005 0.00001 0.00013 0.00014 1.83591 R7 2.55086 0.00008 -0.00047 0.00037 -0.00011 2.55075 R8 2.72862 0.00009 0.00135 -0.00022 0.00113 2.72976 R9 2.53207 0.00003 -0.00087 0.00048 -0.00039 2.53167 R10 2.44540 -0.00014 0.00115 -0.00079 0.00037 2.44577 R11 2.59881 -0.00012 -0.00001 -0.00039 -0.00040 2.59840 R12 2.49549 0.00001 0.00007 0.00003 0.00010 2.49560 R13 2.49364 -0.00008 0.00097 -0.00065 0.00032 2.49397 R14 2.55454 -0.00015 0.00018 -0.00050 -0.00033 2.55421 R15 2.19060 -0.00015 0.00020 -0.00025 -0.00005 2.19056 R16 2.93612 0.00001 -0.00202 0.00082 -0.00120 2.93492 R17 2.91626 0.00012 0.00004 0.00060 0.00064 2.91690 R18 2.88443 -0.00007 -0.00042 -0.00015 -0.00058 2.88385 R19 2.88372 0.00001 -0.00055 0.00022 -0.00033 2.88339 R20 2.83414 -0.00001 -0.00025 0.00003 -0.00022 2.83392 R21 2.06169 0.00003 -0.00067 0.00040 -0.00027 2.06141 R22 2.05719 0.00002 -0.00019 0.00017 -0.00002 2.05717 R23 2.05146 0.00006 0.00036 0.00011 0.00047 2.05192 R24 2.62564 0.00003 0.00051 -0.00007 0.00044 2.62608 R25 2.63116 -0.00019 -0.00046 -0.00042 -0.00088 2.63028 R26 2.05416 -0.00004 0.00017 -0.00024 -0.00006 2.05410 R27 2.05746 0.00003 0.00004 0.00013 0.00017 2.05763 R28 2.05701 0.00001 0.00001 0.00006 0.00007 2.05708 R29 2.60810 0.00000 0.00023 -0.00008 0.00015 2.60825 R30 2.62260 0.00004 0.00051 -0.00008 0.00042 2.62302 R31 2.04027 0.00003 -0.00008 0.00015 0.00008 2.04035 R32 2.58585 0.00001 0.00030 -0.00006 0.00024 2.58609 R33 2.77123 0.00000 -0.00021 0.00007 -0.00014 2.77109 R34 2.61426 0.00000 -0.00041 0.00016 -0.00025 2.61402 R35 2.03874 -0.00002 -0.00004 -0.00006 -0.00011 2.03863 R36 2.61227 -0.00006 -0.00035 -0.00006 -0.00040 2.61186 R37 2.04013 -0.00002 -0.00014 -0.00001 -0.00015 2.03998 R38 2.03548 0.00003 -0.00015 0.00016 0.00001 2.03549 R39 2.03383 -0.00002 -0.00008 -0.00006 -0.00014 2.03369 R40 2.64263 -0.00008 0.00045 -0.00045 -0.00001 2.64263 R41 2.64258 -0.00014 -0.00050 -0.00026 -0.00076 2.64182 R42 2.03506 0.00002 -0.00012 0.00012 -0.00000 2.03506 R43 2.61032 -0.00000 0.00026 -0.00010 0.00016 2.61048 R44 2.04257 0.00005 -0.00030 0.00032 0.00002 2.04259 R45 2.61174 0.00006 0.00039 0.00003 0.00042 2.61215 R46 2.04061 0.00004 0.00001 0.00016 0.00018 2.04079 R47 2.64301 -0.00009 -0.00013 -0.00026 -0.00040 2.64261 R48 2.04146 0.00001 -0.00017 0.00011 -0.00006 2.04140 R49 2.64096 -0.00009 0.00011 -0.00032 -0.00021 2.64076 R50 2.04165 0.00001 -0.00025 0.00012 -0.00013 2.04152 R51 2.69718 0.00010 -0.00007 0.00041 0.00034 2.69752 A1 1.55891 -0.00002 0.00029 -0.00019 0.00010 1.55901 A2 1.86521 0.00015 -0.00131 0.00170 0.00040 1.86561 A3 2.09182 0.00003 0.00067 -0.00015 0.00052 2.09234 A4 1.91231 -0.00011 0.00039 -0.00065 -0.00025 1.91205 A5 2.26933 0.00009 -0.00129 0.00096 -0.00033 2.26901 A6 1.95473 0.00010 -0.00122 0.00089 -0.00033 1.95440 A7 1.78876 0.00011 -0.00121 0.00111 -0.00010 1.78866 A8 1.79014 0.00018 -0.00229 0.00160 -0.00069 1.78945 A9 1.87352 -0.00004 -0.00229 0.00040 -0.00188 1.87164 A10 1.89656 0.00003 -0.00104 0.00062 -0.00042 1.89614 A11 1.92928 -0.00001 0.00117 -0.00099 0.00018 1.92945 A12 1.91925 0.00005 0.00253 -0.00010 0.00243 1.92168 A13 1.90965 0.00002 0.00153 -0.00045 0.00108 1.91073 A14 1.93459 -0.00005 -0.00190 0.00051 -0.00139 1.93320 A15 1.93842 -0.00006 -0.00057 -0.00050 -0.00107 1.93735 A16 1.94661 -0.00001 0.00067 -0.00049 0.00018 1.94679 A17 1.85246 0.00005 0.00034 0.00082 0.00116 1.85363 A18 1.92220 0.00004 -0.00023 0.00005 -0.00018 1.92202 A19 1.91671 0.00000 -0.00058 0.00044 -0.00014 1.91657 A20 1.88539 -0.00003 0.00040 -0.00028 0.00012 1.88551 A21 1.92898 0.00015 -0.00120 0.00144 0.00024 1.92922 A22 1.90276 -0.00004 -0.00034 -0.00034 -0.00067 1.90209 A23 1.88246 -0.00004 -0.00103 0.00057 -0.00047 1.88200 A24 1.88690 -0.00007 0.00168 -0.00161 0.00007 1.88697 A25 1.95458 -0.00002 0.00063 -0.00006 0.00056 1.95514 A26 1.90765 0.00003 0.00025 -0.00001 0.00023 1.90788 A27 2.14025 0.00001 -0.00228 0.00111 -0.00118 2.13908 A28 2.10965 -0.00006 0.00200 -0.00120 0.00079 2.11044 A29 2.03328 0.00005 0.00030 0.00009 0.00039 2.03367 A30 1.91342 -0.00008 0.00184 -0.00156 0.00028 1.91369 A31 1.93053 0.00000 -0.00059 0.00027 -0.00032 1.93021 A32 1.92263 0.00003 -0.00023 0.00039 0.00016 1.92279 A33 1.90234 0.00003 -0.00068 0.00052 -0.00016 1.90218 A34 1.89880 0.00002 -0.00030 0.00018 -0.00013 1.89867 A35 1.89565 -0.00000 -0.00005 0.00022 0.00017 1.89582 A36 1.98683 -0.00001 0.00065 -0.00035 0.00030 1.98713 A37 2.11838 0.00003 -0.00097 0.00057 -0.00041 2.11798 A38 2.17794 -0.00001 0.00034 -0.00023 0.00010 2.17804 A39 2.07471 0.00002 -0.00038 0.00030 -0.00007 2.07464 A40 2.04791 0.00003 0.00035 -0.00005 0.00031 2.04822 A41 2.16053 -0.00005 0.00002 -0.00026 -0.00023 2.16030 A42 2.12907 -0.00001 -0.00023 0.00000 -0.00023 2.12884 A43 2.05710 -0.00004 0.00210 -0.00121 0.00089 2.05799 A44 2.09700 0.00005 -0.00188 0.00121 -0.00067 2.09633 A45 1.99981 -0.00003 0.00044 -0.00032 0.00012 1.99993 A46 2.07295 -0.00010 0.00052 -0.00078 -0.00026 2.07269 A47 2.21038 0.00012 -0.00095 0.00111 0.00016 2.21054 A48 2.04432 0.00002 -0.00076 0.00046 -0.00030 2.04402 A49 2.11420 0.00001 0.00000 0.00011 0.00012 2.11432 A50 2.12465 -0.00003 0.00076 -0.00057 0.00018 2.12484 A51 2.06789 0.00003 -0.00043 0.00034 -0.00009 2.06781 A52 2.12314 0.00001 -0.00064 0.00042 -0.00022 2.12292 A53 2.09215 -0.00004 0.00107 -0.00076 0.00030 2.09246 A54 1.92735 -0.00003 0.00113 -0.00052 0.00061 1.92796 A55 2.13929 0.00010 0.00043 0.00058 0.00100 2.14029 A56 2.21654 -0.00006 -0.00156 -0.00006 -0.00161 2.21493 A57 1.92448 -0.00004 -0.00016 -0.00002 -0.00018 1.92429 A58 2.10888 0.00003 -0.00069 0.00045 -0.00024 2.10865 A59 2.24982 0.00000 0.00086 -0.00043 0.00042 2.25024 A60 2.06787 0.00000 -0.00057 0.00025 -0.00032 2.06755 A61 2.08405 0.00003 -0.00052 0.00039 -0.00014 2.08391 A62 2.13127 -0.00003 0.00109 -0.00064 0.00045 2.13172 A63 2.12566 0.00012 -0.00039 0.00086 0.00047 2.12613 A64 2.08182 -0.00009 0.00069 -0.00078 -0.00009 2.08173 A65 2.07570 -0.00003 -0.00029 -0.00008 -0.00038 2.07532 A66 2.00594 -0.00014 0.00197 -0.00150 0.00047 2.00641 A67 2.12256 0.00008 -0.00093 0.00080 -0.00013 2.12243 A68 2.15467 0.00007 -0.00104 0.00069 -0.00035 2.15432 A69 2.10815 0.00002 0.00018 0.00006 0.00024 2.10839 A70 2.09848 -0.00003 0.00022 -0.00029 -0.00007 2.09841 A71 2.07651 0.00000 -0.00040 0.00023 -0.00017 2.07634 A72 2.10758 -0.00002 0.00058 -0.00040 0.00018 2.10776 A73 2.07175 -0.00006 0.00083 -0.00090 -0.00007 2.07169 A74 2.10385 0.00008 -0.00141 0.00130 -0.00011 2.10373 A75 2.09091 0.00006 -0.00039 0.00054 0.00015 2.09106 A76 2.10129 0.00002 -0.00043 0.00050 0.00007 2.10135 A77 2.09098 -0.00009 0.00082 -0.00103 -0.00022 2.09076 A78 2.09132 0.00009 -0.00069 0.00091 0.00022 2.09154 A79 2.10127 -0.00001 -0.00022 0.00014 -0.00008 2.10120 A80 2.09059 -0.00009 0.00091 -0.00105 -0.00014 2.09045 A81 2.09269 -0.00012 0.00061 -0.00102 -0.00040 2.09229 A82 2.09396 0.00005 -0.00001 0.00033 0.00032 2.09428 A83 2.09653 0.00007 -0.00060 0.00068 0.00008 2.09662 A84 3.14074 0.00001 -0.00011 0.00094 0.00083 3.14157 A85 3.14116 0.00002 -0.00039 0.00157 0.00118 3.14234 D1 0.00506 -0.00000 -0.00013 -0.00029 -0.00042 0.00464 D2 -3.12801 0.00001 -0.00178 0.00158 -0.00020 -3.12821 D3 -0.00492 0.00001 -0.00076 0.00100 0.00024 -0.00468 D4 3.13274 0.00000 0.00026 0.00007 0.00033 3.13307 D5 -2.87530 -0.00001 -0.00112 0.00096 -0.00016 -2.87546 D6 -0.80035 0.00004 0.00005 0.00140 0.00145 -0.79890 D7 1.32626 -0.00001 -0.00225 0.00182 -0.00043 1.32583 D8 3.02348 -0.00001 -0.00128 -0.00056 -0.00184 3.02164 D9 0.01672 -0.00003 0.00040 -0.00180 -0.00139 0.01533 D10 -1.02337 0.00005 0.00449 0.00181 0.00630 -1.01706 D11 1.04824 0.00002 0.00563 0.00049 0.00612 1.05436 D12 3.11782 0.00001 0.00515 0.00062 0.00576 3.12359 D13 1.95206 0.00005 0.00261 0.00317 0.00578 1.95784 D14 -2.25952 0.00002 0.00374 0.00185 0.00560 -2.25392 D15 -0.18994 0.00001 0.00326 0.00198 0.00524 -0.18470 D16 -0.02336 0.00003 -0.00047 0.00192 0.00145 -0.02191 D17 3.12011 0.00004 0.00122 0.00133 0.00256 3.12267 D18 -3.01211 0.00002 0.00122 0.00065 0.00186 -3.01024 D19 0.13136 0.00002 0.00292 0.00006 0.00297 0.13434 D20 -0.00366 -0.00001 0.00099 -0.00052 0.00047 -0.00319 D21 3.12907 -0.00002 0.00270 -0.00246 0.00024 3.12931 D22 -0.00028 0.00001 -0.00162 0.00134 -0.00028 -0.00057 D23 -3.13352 -0.00000 -0.00290 0.00062 -0.00228 -3.13580 D24 -0.00523 0.00002 -0.00024 0.00117 0.00093 -0.00430 D25 3.13096 0.00000 0.00005 0.00012 0.00017 3.13113 D26 0.01859 -0.00002 0.00028 -0.00108 -0.00081 0.01778 D27 -3.12499 -0.00002 -0.00151 -0.00046 -0.00197 -3.12696 D28 -0.00815 -0.00000 -0.00001 -0.00009 -0.00010 -0.00825 D29 3.13896 0.00001 -0.00031 0.00098 0.00067 3.13963 D30 -0.90262 0.00002 -0.00776 0.00396 -0.00380 -0.90642 D31 1.24873 0.00003 -0.00799 0.00331 -0.00468 1.24406 D32 -2.98514 0.00002 -0.00696 0.00321 -0.00375 -2.98889 D33 -2.96290 -0.00002 -0.00659 0.00304 -0.00354 -2.96645 D34 -0.81155 -0.00001 -0.00682 0.00239 -0.00442 -0.81597 D35 1.23776 -0.00002 -0.00578 0.00229 -0.00349 1.23427 D36 1.19155 -0.00000 -0.00684 0.00276 -0.00408 1.18747 D37 -2.94028 0.00000 -0.00707 0.00211 -0.00496 -2.94524 D38 -0.89097 -0.00000 -0.00604 0.00201 -0.00403 -0.89500 D39 1.29580 -0.00005 -0.00072 -0.01731 -0.01802 1.27778 D40 -0.78544 -0.00004 -0.00063 -0.01675 -0.01739 -0.80282 D41 -2.88805 -0.00002 -0.00244 -0.01564 -0.01807 -2.90612 D42 -2.94140 -0.00005 -0.00264 -0.01652 -0.01916 -2.96056 D43 1.26055 -0.00004 -0.00256 -0.01597 -0.01852 1.24203 D44 -0.84207 -0.00002 -0.00436 -0.01485 -0.01921 -0.86127 D45 -0.82756 -0.00003 -0.00028 -0.01681 -0.01710 -0.84466 D46 -2.90880 -0.00002 -0.00020 -0.01626 -0.01646 -2.92526 D47 1.27177 0.00000 -0.00200 -0.01514 -0.01715 1.25463 D48 -3.02393 -0.00003 -0.01266 -0.00136 -0.01402 -3.03796 D49 0.12254 -0.00004 -0.01553 -0.00065 -0.01618 0.10636 D50 1.19961 0.00001 -0.01149 -0.00099 -0.01248 1.18712 D51 -1.93711 0.00001 -0.01436 -0.00027 -0.01464 -1.95174 D52 -0.91989 -0.00003 -0.01444 -0.00090 -0.01534 -0.93523 D53 2.22659 -0.00004 -0.01731 -0.00019 -0.01750 2.20909 D54 1.12929 -0.00002 -0.00280 0.00021 -0.00259 1.12670 D55 -0.96901 -0.00001 -0.00276 0.00039 -0.00237 -0.97137 D56 -3.06493 -0.00003 -0.00217 -0.00031 -0.00248 -3.06741 D57 -1.03602 0.00001 -0.00309 0.00115 -0.00194 -1.03796 D58 -3.13431 0.00001 -0.00305 0.00133 -0.00172 -3.13603 D59 1.05295 -0.00001 -0.00246 0.00063 -0.00183 1.05112 D60 -3.11026 0.00001 -0.00308 0.00118 -0.00190 -3.11215 D61 1.07463 0.00002 -0.00304 0.00137 -0.00167 1.07296 D62 -1.02129 -0.00000 -0.00245 0.00067 -0.00178 -1.02307 D63 1.87940 -0.00002 -0.00693 -0.00487 -0.01180 1.86760 D64 -1.25270 -0.00001 -0.00877 -0.00279 -0.01156 -1.26425 D65 -2.24322 -0.00007 -0.00736 -0.00582 -0.01318 -2.25640 D66 0.90786 -0.00006 -0.00920 -0.00374 -0.01293 0.89493 D67 -0.14992 -0.00006 -0.00796 -0.00543 -0.01338 -0.16330 D68 3.00117 -0.00005 -0.00979 -0.00334 -0.01314 2.98803 D69 0.00942 -0.00001 -0.00267 0.00016 -0.00251 0.00692 D70 -3.14053 -0.00001 -0.00252 0.00056 -0.00195 3.14070 D71 -3.13685 -0.00001 0.00009 -0.00053 -0.00044 -3.13729 D72 -0.00362 -0.00000 0.00024 -0.00012 0.00011 -0.00350 D73 3.13816 0.00001 0.00324 -0.00066 0.00259 3.14075 D74 0.00266 0.00001 0.00493 -0.00102 0.00392 0.00658 D75 0.00115 0.00000 0.00055 0.00001 0.00057 0.00172 D76 -3.13435 0.00001 0.00225 -0.00035 0.00190 -3.13245 D77 3.13686 0.00000 -0.00074 0.00047 -0.00028 3.13659 D78 -0.00158 0.00000 -0.00082 0.00059 -0.00022 -0.00180 D79 0.00351 -0.00000 -0.00088 0.00006 -0.00082 0.00269 D80 -3.13493 -0.00000 -0.00096 0.00019 -0.00076 -3.13570 D81 0.00120 -0.00000 -0.00066 0.00016 -0.00050 0.00069 D82 -3.14067 -0.00001 0.00039 -0.00052 -0.00013 -3.14080 D83 3.13656 -0.00001 -0.00238 0.00051 -0.00186 3.13470 D84 -0.00531 -0.00001 -0.00132 -0.00016 -0.00148 -0.00679 D85 0.00407 -0.00001 0.00149 -0.00153 -0.00004 0.00404 D86 -3.13318 -0.00001 0.00038 -0.00050 -0.00013 -3.13331 D87 3.13654 0.00001 0.00290 -0.00076 0.00214 3.13868 D88 -0.00072 0.00001 0.00178 0.00027 0.00205 0.00134 D89 -3.01571 -0.00001 -0.00310 -0.00081 -0.00391 -3.01962 D90 0.12668 -0.00001 -0.00492 -0.00017 -0.00509 0.12159 D91 0.13536 -0.00003 -0.00456 -0.00162 -0.00618 0.12918 D92 -3.00544 -0.00003 -0.00637 -0.00098 -0.00735 -3.01279 D93 3.14103 0.00000 0.00006 0.00024 0.00029 3.14132 D94 -0.00091 0.00001 0.00077 0.00011 0.00088 -0.00003 D95 -0.00373 0.00000 0.00013 0.00011 0.00024 -0.00349 D96 3.13751 0.00001 0.00084 -0.00001 0.00083 3.13834 D97 3.13991 -0.00000 0.00068 -0.00034 0.00034 3.14025 D98 -0.00133 -0.00000 -0.00004 -0.00022 -0.00026 -0.00159 D99 -0.00142 0.00000 -0.00035 0.00032 -0.00003 -0.00145 D100 3.14053 0.00000 -0.00107 0.00044 -0.00063 3.13990 D101 -3.13557 -0.00001 -0.00206 0.00045 -0.00161 -3.13718 D102 0.01579 -0.00000 -0.00217 0.00058 -0.00160 0.01419 D103 0.00523 -0.00000 -0.00025 -0.00018 -0.00043 0.00480 D104 -3.12660 -0.00000 -0.00037 -0.00006 -0.00043 -3.12702 D105 3.13669 0.00000 0.00203 -0.00053 0.00151 3.13819 D106 -0.00239 0.00000 0.00143 -0.00037 0.00106 -0.00133 D107 -0.00413 0.00000 0.00027 0.00009 0.00036 -0.00377 D108 3.13997 0.00000 -0.00032 0.00025 -0.00008 3.13990 D109 -0.00289 0.00000 -0.00003 0.00019 0.00016 -0.00273 D110 -3.13962 0.00000 0.00018 0.00001 0.00019 -3.13942 D111 3.12905 0.00000 0.00009 0.00007 0.00016 3.12921 D112 -0.00767 0.00000 0.00030 -0.00012 0.00019 -0.00749 D113 0.00072 -0.00000 -0.00001 -0.00001 -0.00002 0.00070 D114 -3.13960 -0.00000 -0.00039 0.00010 -0.00029 -3.13989 D115 3.13975 0.00000 0.00060 -0.00017 0.00042 3.14018 D116 -0.00057 0.00000 0.00022 -0.00006 0.00016 -0.00041 D117 -0.00060 0.00000 0.00029 -0.00011 0.00018 -0.00042 D118 -3.14015 -0.00000 0.00064 -0.00028 0.00036 -3.13979 D119 3.13615 0.00000 0.00007 0.00008 0.00015 3.13631 D120 -0.00340 0.00000 0.00043 -0.00009 0.00033 -0.00307 D121 0.00168 -0.00000 -0.00027 0.00002 -0.00025 0.00143 D122 3.14123 -0.00000 -0.00062 0.00019 -0.00043 3.14080 D123 -3.14118 -0.00000 0.00011 -0.00009 0.00001 -3.14116 D124 -0.00162 -0.00000 -0.00025 0.00007 -0.00017 -0.00179 Item Value Threshold Converged? Maximum Force 0.000190 0.000002 NO RMS Force 0.000050 0.000001 NO Maximum Displacement 0.108013 0.000006 NO RMS Displacement 0.019410 0.000004 NO Predicted change in Energy=-6.105388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735753 -1.617444 2.603072 2 9 0 -3.548772 -0.926389 1.748475 3 9 0 -6.936101 -0.947508 -1.471878 4 8 0 -0.784277 0.280151 -1.229412 5 7 0 -2.141175 1.989718 0.781797 6 7 0 1.551515 -1.053997 0.245089 7 7 0 -1.916543 2.717832 -0.332361 8 7 0 -3.735804 3.482795 0.755049 9 7 0 8.620801 0.857167 -1.731083 10 6 0 -1.501060 -0.202869 -0.121749 11 6 0 -0.872376 -1.566746 0.274089 12 6 0 -1.355156 0.805168 1.038052 13 6 0 -2.970339 -0.405045 -0.481234 14 6 0 -0.781626 -2.497545 -0.931529 15 6 0 0.482334 -1.389868 0.892480 16 6 0 -3.928650 -0.760216 0.460389 17 6 0 -3.415441 -0.241857 -1.789898 18 6 0 2.644135 -0.952115 1.073626 19 6 0 -5.263356 -0.948446 0.163483 20 6 0 -4.746217 -0.421161 -2.141387 21 6 0 -3.234576 2.449203 1.404816 22 6 0 2.386963 -1.220278 2.390723 23 6 0 -5.647293 -0.771354 -1.153594 24 6 0 3.936096 -0.571346 0.493821 25 6 0 -2.898249 3.600542 -0.299248 26 6 0 5.115122 -0.587649 1.245620 27 6 0 3.995120 -0.181082 -0.847292 28 6 0 6.320254 -0.219750 0.679416 29 6 0 5.195889 0.187839 -1.424166 30 6 0 6.367292 0.171365 -0.662361 31 6 0 7.610840 0.550195 -1.252049 32 1 0 -1.533084 -1.999607 1.026457 33 1 0 -0.305972 1.085713 1.112706 34 1 0 -1.683273 0.386801 1.984801 35 1 0 -0.099539 -2.078048 -1.666586 36 1 0 -1.760721 -2.626921 -1.390036 37 1 0 -0.409634 -3.473560 -0.624973 38 1 0 -1.007555 1.221161 -1.321608 39 1 0 -2.687981 0.025660 -2.541563 40 1 0 -5.972651 -1.218948 0.929990 41 1 0 -5.085343 -0.293865 -3.158311 42 1 0 -3.615607 2.007884 2.310509 43 1 0 3.061986 -1.202812 3.228702 44 1 0 -3.004995 4.354756 -1.060491 45 1 0 5.096327 -0.898691 2.280622 46 1 0 3.082851 -0.171246 -1.425165 47 1 0 7.227442 -0.236669 1.265670 48 1 0 5.234247 0.489901 -2.460696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423239 0.000000 3 F 8.712713 4.673876 0.000000 4 O 4.538644 4.238630 6.277808 0.000000 5 N 4.960380 3.379271 6.057859 2.967955 0.000000 6 N 2.557933 5.318776 8.660193 3.067577 4.815415 7 N 5.869076 4.502710 6.318954 2.833552 1.349799 8 N 7.030111 4.523581 5.901583 4.786077 2.184683 9 N 9.331805 12.782288 15.663372 9.436106 11.109337 10 C 3.798553 2.866068 5.649513 1.404992 2.456335 11 C 2.830691 3.122013 6.340395 2.383129 3.809993 12 C 3.562336 2.883564 6.365419 2.396444 1.444524 13 C 4.971717 2.361776 4.123458 2.410007 2.831545 14 C 3.945937 4.160294 6.369628 2.793624 4.991932 15 C 1.744172 4.146969 7.798657 2.982565 4.279796 16 C 5.204093 1.353176 3.579594 3.718182 3.295528 17 C 6.198615 3.606445 3.604736 2.740376 3.635559 18 C 2.534519 6.229621 9.912644 4.310043 5.624832 19 C 6.510642 2.335056 2.339333 4.848893 4.331643 20 C 7.347992 4.101239 2.349653 4.125592 4.598215 21 C 5.808351 3.407557 5.789153 4.200942 1.339704 22 C 1.711528 5.977608 10.095227 5.041173 5.778992 23 C 7.454641 3.584666 1.339164 4.975976 4.864372 24 C 3.973091 7.597596 11.054869 5.096714 6.601152 25 C 6.989764 5.010934 6.193873 4.044637 2.082444 26 C 4.699152 8.685083 12.359056 6.456142 7.714389 27 C 4.958993 8.012726 10.975841 4.816781 6.709725 28 C 6.069650 9.951879 13.449484 7.373458 8.745742 29 C 6.274591 9.368898 12.185091 5.984048 7.870549 30 C 6.751082 10.263796 13.374881 7.174839 8.819638 31 C 8.174805 11.649909 14.625489 8.399489 10.065314 32 H 2.789155 2.395016 6.044930 3.293471 4.042814 33 H 3.257827 3.868916 7.400856 2.522543 2.072365 34 H 3.201709 2.293557 6.428157 3.339272 2.055781 35 H 4.374911 4.988604 6.932143 2.494211 5.168131 36 H 4.816257 3.992391 5.441662 3.070880 5.116146 37 H 3.895812 4.687805 7.049323 3.820478 5.901241 38 H 5.147806 4.527158 6.314535 0.971521 2.509997 39 H 6.394451 4.477922 4.487516 2.326069 3.898877 40 H 6.925366 2.575015 2.602092 5.816317 4.999771 41 H 8.296418 5.180510 2.587780 4.748612 5.422852 42 H 5.671237 2.988363 5.836649 4.851034 2.123968 43 H 2.444319 6.780089 11.050899 6.071878 6.576662 44 H 7.942421 6.006370 6.613382 4.643547 3.119874 45 H 4.431161 8.661506 12.604085 6.949209 7.935415 46 H 4.881296 7.390579 10.049087 3.898301 6.068846 47 H 6.770319 10.809052 14.443179 8.407150 9.641676 48 H 7.093596 9.841973 12.294766 6.146762 8.195125 6 7 8 9 10 6 N 0.000000 7 N 5.156314 0.000000 8 N 6.985578 2.253296 0.000000 9 N 7.585025 10.791390 12.874800 0.000000 10 C 3.190173 2.957614 4.398521 10.303674 0.000000 11 C 2.477701 4.451480 5.824810 10.000823 1.553090 12 C 3.540343 2.418982 3.594060 10.353286 1.543557 13 C 4.625565 3.299244 4.150859 11.726459 1.526069 14 C 2.985264 5.370958 6.880130 10.014939 2.537492 15 C 1.294246 4.912031 6.446273 8.841204 2.524179 16 C 5.492256 4.095589 4.257600 12.841620 2.557874 17 C 5.428756 3.623654 4.522435 12.086456 2.539507 18 C 1.375016 6.020390 7.776474 6.845468 4.378690 19 C 6.816177 4.988849 4.724327 14.128674 3.846052 20 C 6.764406 4.597055 4.964993 13.434271 3.828529 21 C 6.043513 2.197080 1.319750 12.366018 3.516955 22 C 2.308543 6.437706 7.891933 7.756662 4.739658 23 C 7.338872 5.173716 5.039295 14.372337 4.310351 24 C 2.445618 6.764218 8.681150 5.379341 5.484283 25 C 6.462309 1.320614 1.351630 11.927480 4.055808 26 C 3.730662 7.928464 9.754388 4.820585 6.766951 27 C 2.815401 6.604287 8.703946 4.822445 5.543904 28 C 4.860605 8.803289 10.716290 3.501824 7.862258 29 C 4.196430 7.627554 9.766313 3.503173 6.833598 30 C 5.051404 8.672676 10.726005 2.586657 7.895775 31 C 6.444398 9.814046 11.890119 1.159192 9.212567 32 H 3.319558 4.924191 5.914590 10.902594 2.132526 33 H 2.963339 2.710345 4.199723 9.371587 2.147687 34 H 3.945422 3.295051 3.912845 10.963712 2.195101 35 H 2.725649 5.299257 7.071755 9.201303 2.804831 36 H 4.014801 5.450627 6.769858 10.955874 2.748090 37 H 3.233790 6.378850 7.833183 10.076082 3.484517 38 H 3.765598 2.011191 4.107412 9.643931 1.926413 39 H 5.186947 3.566999 4.890539 11.368238 2.704904 40 H 7.557075 5.791700 5.209653 14.978665 4.704647 41 H 7.497254 5.205536 5.603464 13.828241 4.698518 42 H 6.351396 3.221119 2.146920 12.937862 3.908276 43 H 3.347479 7.269001 8.618807 7.729386 5.748635 44 H 7.191727 2.096287 2.142565 12.159027 4.890297 45 H 4.090624 8.311874 9.976539 5.621274 7.055570 46 H 2.431869 5.876642 8.037376 5.640931 4.765725 47 H 5.824582 9.741419 11.588267 3.481157 8.838146 48 H 4.823631 7.786352 9.988006 3.483671 7.163446 11 12 13 14 15 11 C 0.000000 12 C 2.538246 0.000000 13 C 2.514262 2.526195 0.000000 14 C 1.525823 3.887943 3.061338 0.000000 15 C 1.499644 2.866313 3.844206 2.480232 0.000000 16 C 3.166388 3.067082 1.389662 3.854804 4.476600 17 C 3.533065 3.652169 1.391886 3.572381 4.868853 18 C 3.658261 4.368482 5.851427 4.259675 2.213102 19 C 4.435678 4.371963 2.443127 4.866690 5.808550 20 C 4.706754 4.807496 2.431072 4.636067 6.122131 21 C 4.794411 2.523804 3.431288 5.995481 5.368089 22 C 3.901727 4.464931 6.132979 4.765367 2.429219 23 C 5.046856 5.070619 2.784301 5.167569 6.491634 24 C 4.915334 5.494391 6.976908 5.291385 3.571747 25 C 5.579761 3.461737 4.010367 6.485872 6.144327 26 C 6.144318 6.621747 8.269828 6.569575 4.714975 27 C 5.183635 5.757835 6.978666 5.309462 4.102150 28 C 7.328889 7.751838 9.364644 7.630215 5.957842 29 C 6.541137 7.025653 8.241839 6.571503 5.483940 30 C 7.504049 7.932800 9.357158 7.635610 6.283924 31 C 8.875555 9.257357 10.652136 8.934480 7.692753 32 H 1.090854 2.810437 2.623254 2.155537 2.109891 33 H 2.838949 1.088608 3.444105 4.152696 2.607380 34 H 2.720374 1.085829 2.892212 4.199690 3.006589 35 H 2.150564 4.147840 3.527817 1.086982 2.713114 36 H 2.163895 4.223663 2.688090 1.088850 3.430958 37 H 2.158329 4.686916 3.999207 1.088559 2.727644 38 H 3.215112 2.421131 2.683895 3.745928 3.733555 39 H 3.709457 3.898423 2.123720 3.548656 4.883367 40 H 5.154025 5.042815 3.415826 5.660990 6.457357 41 H 5.581280 5.721157 3.413553 5.323227 6.972027 42 H 4.944725 2.859250 3.745988 6.232267 5.508961 43 H 4.933700 5.323728 7.126641 5.810095 3.485330 44 H 6.433766 4.441331 4.795043 7.205139 6.998304 45 H 6.332289 6.787396 8.540646 6.886550 4.843255 46 H 4.525340 5.168823 6.130806 4.537568 3.690421 47 H 8.267974 8.648597 10.347694 8.607230 6.853147 48 H 6.999978 7.467321 8.487311 6.888680 6.112119 16 17 18 19 20 16 C 0.000000 17 C 2.365559 0.000000 18 C 6.604119 6.739636 0.000000 19 C 1.380226 2.780243 7.959698 0.000000 20 C 2.748202 1.388042 8.076851 2.420307 0.000000 21 C 3.416731 4.180994 6.799845 4.147394 4.806205 22 C 6.620032 7.218226 1.368501 7.972570 8.488868 23 C 2.357711 2.380423 8.587255 1.383279 1.382139 24 C 7.867085 7.705130 1.466398 9.213102 9.074659 25 C 4.544775 4.153740 7.302704 5.147926 4.794013 26 C 9.079438 9.061151 2.503637 10.440978 10.428114 27 C 8.051805 7.470516 2.471756 9.345046 8.839869 28 C 10.265482 10.043991 3.769033 11.617969 11.422096 29 C 9.365232 8.629797 3.748320 10.639905 9.986529 30 C 10.398790 9.856163 4.258844 11.713580 11.227141 31 C 11.739227 11.067768 5.686287 13.038197 12.427040 32 H 2.755950 3.816386 4.306811 3.970465 4.780267 33 H 4.117860 4.456047 3.585722 5.441920 5.707502 34 H 2.946387 4.200472 4.620541 4.232857 5.201909 35 H 4.574145 3.792362 4.037850 5.593761 4.956040 36 H 3.407137 2.930276 5.317645 4.183199 3.787227 37 H 4.574246 4.564628 4.309110 5.527792 5.515669 38 H 3.954006 2.856156 4.878024 5.002452 4.164955 39 H 3.341943 1.079706 6.515911 3.859885 2.143858 40 H 2.146835 3.858992 8.622113 1.078797 3.402052 41 H 3.827586 2.159591 8.836708 3.390350 1.079511 42 H 3.344146 4.681318 7.033907 4.008078 5.195952 43 H 7.531829 8.250263 2.209480 8.875337 9.508779 44 H 5.415639 4.672189 8.039278 5.892559 5.197074 45 H 9.207749 9.457841 2.733668 10.573920 10.800828 46 H 7.284460 6.508903 2.654465 8.531531 7.865732 47 H 11.197365 11.072826 4.642785 12.559518 12.450325 48 H 9.698156 8.706466 4.612973 10.915807 10.027047 21 22 23 24 25 21 C 0.000000 22 C 6.785190 0.000000 23 C 4.768506 8.792780 0.000000 24 C 7.834040 2.533607 9.726013 0.000000 25 C 2.083874 7.642625 5.234561 8.046234 0.000000 26 C 8.886241 3.025613 11.028126 1.398417 9.172878 27 C 8.016165 3.761760 9.665317 1.397989 7.881597 28 C 9.947075 4.404589 12.119669 2.417080 10.026625 29 C 9.175492 4.942290 10.888887 2.417046 8.855905 30 C 10.082541 5.205863 12.061520 2.792685 9.886423 31 C 11.326439 6.610087 13.324199 4.220149 10.984234 32 H 4.778089 4.223192 4.815386 5.677637 5.914629 33 H 3.243633 3.768663 6.092170 4.596086 3.877871 34 H 2.645076 4.394803 5.186935 5.892231 4.125673 35 H 6.305392 4.835310 5.722603 4.819114 6.476788 36 H 5.979170 5.785851 4.313290 6.342557 6.423790 37 H 6.868731 4.689634 5.917299 5.344148 7.506146 38 H 3.728418 5.591492 5.052278 5.563143 3.206462 39 H 4.663286 7.185740 3.364404 7.310839 4.225160 40 H 4.601939 8.486277 2.155811 9.939462 5.847261 41 H 5.636656 9.353362 2.136041 9.736603 5.303209 42 H 1.077137 6.816033 4.883843 8.184192 3.140380 43 H 7.504031 1.076183 9.759212 2.939795 8.428704 44 H 3.124353 8.489116 5.767791 8.652231 1.076905 45 H 9.021052 2.730603 11.279868 2.155446 9.529537 46 H 7.401718 4.018175 8.754958 2.137900 7.160142 47 H 10.802180 5.065913 13.110970 3.397163 10.940877 48 H 9.513255 5.879457 11.032099 3.397148 8.971368 26 27 28 29 30 26 C 0.000000 27 C 2.408316 0.000000 28 C 1.381405 2.781831 0.000000 29 C 2.781306 1.382292 2.419789 0.000000 30 C 2.405082 2.405331 1.398409 1.397427 0.000000 31 C 3.709669 3.711068 2.447240 2.448043 1.427465 32 H 6.800023 6.113837 8.059978 7.487960 8.365474 33 H 5.675039 4.893439 6.767484 6.124734 6.965583 34 H 6.907541 6.370823 8.131936 7.680073 8.477351 35 H 6.155886 4.586497 7.083131 5.764943 6.920132 36 H 7.640846 6.277451 8.682123 7.504562 8.626964 37 H 6.507729 5.503789 7.588156 6.742881 7.695037 38 H 6.881107 5.217089 7.731566 6.289753 7.478305 39 H 8.695247 6.897618 9.569913 7.964313 9.249357 40 H 11.110215 10.178033 12.335992 11.500321 12.519694 41 H 11.114424 9.370610 12.034172 10.437578 11.730689 42 H 9.170410 8.525634 10.312330 9.741808 10.576815 43 H 2.920001 4.304463 4.252244 5.304397 5.287133 44 H 9.781708 8.343913 10.531554 9.205973 10.271272 45 H 1.080892 3.392855 2.126692 3.862112 3.379573 46 H 3.381806 1.079939 3.861656 2.143332 3.389219 47 H 2.141374 3.862073 1.080264 3.397445 2.150268 48 H 3.861617 2.142132 3.397546 1.080328 2.149248 31 32 33 34 35 31 C 0.000000 32 H 9.762398 0.000000 33 H 8.279780 3.321512 0.000000 34 H 9.842989 2.576028 1.773693 0.000000 35 H 8.156559 3.051833 4.216215 4.681487 0.000000 36 H 9.896426 2.506946 4.707830 4.525267 1.771233 37 H 8.995101 2.482317 4.880292 4.830679 1.768777 38 H 8.644754 4.020315 2.537016 3.476362 3.439227 39 H 10.392483 4.262189 4.489027 4.650574 3.448362 40 H 13.870919 4.508713 6.120139 4.699981 6.478712 41 H 12.866209 5.748076 6.556464 6.203949 5.501526 42 H 11.868015 4.695282 3.638518 2.543209 6.698870 43 H 6.621347 5.157464 4.588892 5.156709 5.892803 44 H 11.278622 6.848342 4.763838 5.173531 7.084489 45 H 4.571849 6.836230 5.872539 6.906734 6.630864 46 H 4.588369 5.537166 4.416430 5.886869 3.717766 47 H 2.665531 8.939351 7.650125 8.961401 8.103916 48 H 2.666956 8.009660 6.619534 8.223452 5.972793 36 37 38 39 40 36 H 0.000000 37 H 1.768489 0.000000 38 H 3.921692 4.783640 0.000000 39 H 3.036776 4.594423 2.396110 0.000000 40 H 5.010515 6.200673 5.972939 4.938602 0.000000 41 H 4.429792 6.196008 4.721984 2.495961 4.284541 42 H 6.214181 6.995824 4.540169 5.322810 4.227758 43 H 6.827835 5.662089 6.568267 8.238157 9.322500 44 H 7.099339 8.258819 3.725233 4.586409 6.620814 45 H 7.967409 6.737065 7.397784 9.203442 11.155673 46 H 5.430632 4.872683 4.322146 5.881124 9.415230 47 H 9.672288 8.507464 8.754111 10.624474 13.240847 48 H 7.732430 7.136687 6.386890 7.936231 11.832645 41 42 43 44 45 41 H 0.000000 42 H 6.112787 0.000000 43 H 10.392261 7.466050 0.000000 44 H 5.508028 4.152625 9.278577 0.000000 45 H 11.559161 9.184055 2.264926 10.217296 0.000000 46 H 8.350942 7.973281 4.766869 7.594705 4.279733 47 H 13.083561 11.122114 4.705099 11.454037 2.451541 48 H 10.372797 10.168018 6.320858 9.207757 4.942398 46 47 48 46 H 0.000000 47 H 4.941914 0.000000 48 H 2.477488 4.287952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2882518 0.0626835 0.0605398 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.6623732583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6225514767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000977 -0.003426 -0.001216 Rot= 1.000000 0.000511 -0.000082 -0.000036 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3155 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3413 3120. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55105558 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000069536 -0.000037209 0.000176633 2 9 -0.000063545 0.000025149 0.000113766 3 9 0.000369828 0.000058848 0.000094005 4 8 -0.000149268 -0.000367724 0.000117708 5 7 0.000100669 -0.000607746 0.000167107 6 7 -0.000264760 -0.000212317 0.000271072 7 7 -0.000453565 0.000333020 0.000045201 8 7 0.000564138 -0.000375021 -0.000078788 9 7 -0.000077607 0.000000683 0.000071692 10 6 0.000254494 0.000331357 -0.000457352 11 6 0.000048908 -0.000105669 0.000233277 12 6 0.000083833 0.000094003 -0.000003691 13 6 -0.000096847 0.000021988 0.000312522 14 6 -0.000049258 -0.000093600 -0.000216343 15 6 0.000090494 0.000123933 -0.000339498 16 6 -0.000060932 0.000102922 -0.000058512 17 6 -0.000186607 0.000033143 -0.000216904 18 6 0.000049438 0.000027752 0.000127498 19 6 0.000242977 0.000031179 0.000107270 20 6 0.000198314 -0.000003298 0.000079286 21 6 -0.000404287 0.000065336 0.000070264 22 6 0.000086433 0.000050093 -0.000072177 23 6 -0.000603239 -0.000078690 -0.000257189 24 6 0.000148879 -0.000072305 0.000155524 25 6 -0.000147662 0.000419495 -0.000201701 26 6 0.000070464 0.000053468 -0.000059668 27 6 0.000066372 0.000108005 -0.000376616 28 6 -0.000197830 -0.000072849 0.000131049 29 6 -0.000128684 -0.000072902 0.000199773 30 6 0.000078479 0.000084686 -0.000152640 31 6 0.000044873 -0.000017644 -0.000072512 32 1 0.000116964 -0.000119802 -0.000012012 33 1 0.000025940 0.000040902 0.000014502 34 1 -0.000035551 -0.000067553 -0.000104509 35 1 -0.000008183 0.000008714 0.000081996 36 1 0.000022295 -0.000013672 0.000007392 37 1 -0.000019900 0.000013780 -0.000000267 38 1 0.000239811 0.000271008 -0.000054597 39 1 0.000051981 0.000008769 0.000073131 40 1 -0.000030301 -0.000009043 -0.000006618 41 1 -0.000059891 0.000004573 -0.000017659 42 1 0.000014215 -0.000019423 0.000093940 43 1 0.000059090 -0.000005048 -0.000009428 44 1 0.000012749 0.000010392 -0.000033815 45 1 -0.000007320 -0.000005613 0.000046168 46 1 0.000013024 -0.000000668 0.000054491 47 1 0.000039807 0.000008693 0.000009488 48 1 0.000020306 0.000025901 -0.000052258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607746 RMS 0.000171892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542530 RMS 0.000116317 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 5.29D-06 DEPred=-6.11D-06 R=-8.66D-01 Trust test=-8.66D-01 RLast= 7.68D-02 DXMaxT set to 1.73D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00179 0.00327 0.00432 0.00624 0.00763 Eigenvalues --- 0.01061 0.01183 0.01314 0.01455 0.01709 Eigenvalues --- 0.01720 0.01735 0.01784 0.01839 0.01851 Eigenvalues --- 0.02018 0.02104 0.02121 0.02175 0.02186 Eigenvalues --- 0.02193 0.02223 0.02225 0.02228 0.02232 Eigenvalues --- 0.02257 0.02261 0.02283 0.02286 0.02294 Eigenvalues --- 0.02313 0.02317 0.02330 0.02368 0.02425 Eigenvalues --- 0.02522 0.02574 0.02591 0.03960 0.04801 Eigenvalues --- 0.04968 0.05454 0.05670 0.05703 0.05795 Eigenvalues --- 0.05885 0.06441 0.07583 0.09146 0.12637 Eigenvalues --- 0.14008 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.16279 0.16799 Eigenvalues --- 0.16859 0.17713 0.18581 0.21985 0.22102 Eigenvalues --- 0.22409 0.22744 0.23246 0.23639 0.23863 Eigenvalues --- 0.23997 0.24139 0.24678 0.24924 0.24986 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25363 Eigenvalues --- 0.26791 0.28035 0.28821 0.29814 0.30002 Eigenvalues --- 0.30483 0.32216 0.33069 0.34539 0.34701 Eigenvalues --- 0.34962 0.34973 0.35013 0.35359 0.35516 Eigenvalues --- 0.35856 0.35935 0.35962 0.36006 0.36033 Eigenvalues --- 0.36055 0.36143 0.36255 0.36363 0.36462 Eigenvalues --- 0.37231 0.38737 0.41290 0.42135 0.42891 Eigenvalues --- 0.43473 0.43879 0.45368 0.46043 0.46287 Eigenvalues --- 0.47230 0.47363 0.47999 0.48014 0.48330 Eigenvalues --- 0.48532 0.48838 0.49333 0.49748 0.52821 Eigenvalues --- 0.53195 0.54134 0.55747 0.57398 0.60808 Eigenvalues --- 0.61797 0.67004 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.85034908D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37547 1.33010 -0.42442 -0.28449 0.00333 Iteration 1 RMS(Cart)= 0.00910226 RMS(Int)= 0.00002347 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00021 0.00003 0.00039 0.00042 3.29643 R2 3.23432 0.00016 -0.00022 0.00043 0.00021 3.23453 R3 2.55713 0.00009 -0.00007 0.00026 0.00020 2.55733 R4 2.53065 -0.00039 0.00015 -0.00054 -0.00039 2.53026 R5 2.65505 -0.00004 -0.00016 0.00011 -0.00005 2.65500 R6 1.83591 0.00021 -0.00007 0.00010 0.00003 1.83594 R7 2.55075 0.00038 -0.00029 0.00048 0.00019 2.55094 R8 2.72976 0.00003 -0.00016 -0.00014 -0.00030 2.72945 R9 2.53167 0.00014 0.00005 0.00012 0.00017 2.53185 R10 2.44577 -0.00030 0.00013 -0.00037 -0.00024 2.44553 R11 2.59840 0.00008 0.00009 0.00001 0.00009 2.59850 R12 2.49560 -0.00005 0.00004 -0.00008 -0.00004 2.49556 R13 2.49397 -0.00011 -0.00006 -0.00010 -0.00016 2.49381 R14 2.55421 -0.00017 0.00013 -0.00014 -0.00001 2.55420 R15 2.19056 -0.00010 0.00007 -0.00009 -0.00002 2.19053 R16 2.93492 0.00041 -0.00027 0.00092 0.00064 2.93556 R17 2.91690 -0.00013 -0.00046 0.00034 -0.00012 2.91678 R18 2.88385 0.00015 0.00014 0.00005 0.00020 2.88405 R19 2.88339 0.00014 -0.00010 0.00028 0.00018 2.88357 R20 2.83392 0.00006 -0.00007 0.00018 0.00010 2.83402 R21 2.06141 -0.00003 -0.00005 0.00015 0.00010 2.06152 R22 2.05717 0.00004 -0.00004 0.00008 0.00004 2.05721 R23 2.05192 -0.00006 -0.00007 -0.00006 -0.00014 2.05178 R24 2.62608 0.00004 -0.00006 -0.00004 -0.00011 2.62598 R25 2.63028 0.00015 0.00026 -0.00004 0.00022 2.63050 R26 2.05410 -0.00006 0.00012 -0.00016 -0.00004 2.05406 R27 2.05763 -0.00002 -0.00007 0.00003 -0.00003 2.05759 R28 2.05708 -0.00002 -0.00002 -0.00000 -0.00002 2.05706 R29 2.60825 -0.00006 0.00000 -0.00007 -0.00006 2.60818 R30 2.62302 -0.00006 -0.00005 -0.00008 -0.00013 2.62288 R31 2.04035 -0.00001 -0.00006 0.00005 -0.00001 2.04034 R32 2.58609 -0.00009 0.00000 -0.00010 -0.00010 2.58600 R33 2.77109 0.00009 -0.00005 0.00013 0.00008 2.77117 R34 2.61402 0.00015 -0.00004 0.00017 0.00013 2.61414 R35 2.03863 0.00002 0.00003 0.00000 0.00003 2.03866 R36 2.61186 0.00002 0.00008 0.00003 0.00010 2.61197 R37 2.03998 0.00004 0.00001 0.00004 0.00005 2.04003 R38 2.03549 0.00008 -0.00007 0.00011 0.00005 2.03554 R39 2.03369 0.00003 0.00002 0.00003 0.00004 2.03373 R40 2.64263 -0.00004 0.00009 -0.00015 -0.00006 2.64257 R41 2.64182 0.00022 0.00009 0.00016 0.00025 2.64206 R42 2.03506 0.00003 -0.00009 0.00012 0.00003 2.03509 R43 2.61048 -0.00012 0.00004 -0.00013 -0.00009 2.61039 R44 2.04259 0.00005 -0.00009 0.00014 0.00005 2.04264 R45 2.61215 -0.00014 -0.00003 -0.00011 -0.00015 2.61201 R46 2.04079 -0.00004 -0.00004 -0.00001 -0.00005 2.04074 R47 2.64261 0.00013 0.00007 0.00005 0.00012 2.64273 R48 2.04140 0.00004 -0.00003 0.00007 0.00004 2.04145 R49 2.64076 -0.00001 0.00011 -0.00009 0.00002 2.64077 R50 2.04152 0.00006 -0.00003 0.00010 0.00007 2.04159 R51 2.69752 -0.00003 -0.00013 0.00007 -0.00006 2.69746 A1 1.55901 0.00001 -0.00009 0.00008 -0.00002 1.55900 A2 1.86561 0.00038 -0.00093 0.00138 0.00045 1.86606 A3 2.09234 0.00054 -0.00010 0.00023 0.00013 2.09247 A4 1.91205 -0.00028 0.00025 -0.00038 -0.00013 1.91193 A5 2.26901 -0.00026 -0.00026 0.00032 0.00006 2.26906 A6 1.95440 0.00019 -0.00029 0.00057 0.00029 1.95468 A7 1.78866 0.00030 -0.00076 0.00116 0.00040 1.78906 A8 1.78945 0.00044 -0.00097 0.00163 0.00066 1.79011 A9 1.87164 -0.00016 -0.00017 0.00074 0.00057 1.87221 A10 1.89614 0.00026 -0.00036 0.00084 0.00049 1.89663 A11 1.92945 0.00009 0.00054 -0.00059 -0.00004 1.92941 A12 1.92168 -0.00004 -0.00020 -0.00057 -0.00078 1.92091 A13 1.91073 0.00023 0.00012 -0.00039 -0.00028 1.91046 A14 1.93320 -0.00036 0.00006 -0.00001 0.00005 1.93325 A15 1.93735 -0.00004 0.00017 0.00006 0.00024 1.93759 A16 1.94679 -0.00001 -0.00002 -0.00003 -0.00005 1.94674 A17 1.85363 0.00007 -0.00043 0.00032 -0.00010 1.85352 A18 1.92202 0.00006 -0.00015 0.00028 0.00012 1.92214 A19 1.91657 -0.00003 0.00018 -0.00021 -0.00002 1.91654 A20 1.88551 -0.00006 0.00025 -0.00045 -0.00020 1.88530 A21 1.92922 0.00014 -0.00069 0.00091 0.00022 1.92944 A22 1.90209 0.00014 0.00042 0.00012 0.00054 1.90263 A23 1.88200 -0.00020 -0.00013 -0.00012 -0.00025 1.88174 A24 1.88697 0.00003 0.00045 -0.00040 0.00006 1.88702 A25 1.95514 -0.00015 -0.00009 -0.00042 -0.00050 1.95464 A26 1.90788 0.00005 0.00006 -0.00009 -0.00003 1.90785 A27 2.13908 0.00015 -0.00015 0.00070 0.00054 2.13962 A28 2.11044 -0.00011 0.00028 -0.00071 -0.00043 2.11001 A29 2.03367 -0.00004 -0.00013 0.00002 -0.00011 2.03356 A30 1.91369 -0.00008 0.00033 -0.00064 -0.00031 1.91339 A31 1.93021 0.00003 -0.00007 0.00022 0.00015 1.93036 A32 1.92279 -0.00001 -0.00010 0.00009 -0.00001 1.92278 A33 1.90218 0.00003 -0.00012 0.00026 0.00014 1.90232 A34 1.89867 0.00003 -0.00001 0.00007 0.00006 1.89873 A35 1.89582 -0.00001 -0.00004 0.00001 -0.00003 1.89579 A36 1.98713 -0.00011 0.00019 -0.00040 -0.00021 1.98692 A37 2.11798 0.00008 -0.00014 0.00037 0.00023 2.11820 A38 2.17804 0.00004 -0.00005 0.00003 -0.00002 2.17802 A39 2.07464 0.00012 -0.00008 0.00021 0.00013 2.07476 A40 2.04822 -0.00009 -0.00007 -0.00007 -0.00013 2.04809 A41 2.16030 -0.00003 0.00015 -0.00014 0.00001 2.16031 A42 2.12884 0.00004 0.00003 0.00005 0.00009 2.12893 A43 2.05799 -0.00011 0.00018 -0.00064 -0.00046 2.05753 A44 2.09633 0.00007 -0.00022 0.00059 0.00037 2.09671 A45 1.99993 -0.00004 0.00007 -0.00016 -0.00009 1.99984 A46 2.07269 -0.00000 0.00015 -0.00016 -0.00000 2.07269 A47 2.21054 0.00005 -0.00023 0.00032 0.00009 2.21063 A48 2.04402 0.00010 -0.00008 0.00027 0.00019 2.04421 A49 2.11432 -0.00002 -0.00004 0.00001 -0.00003 2.11429 A50 2.12484 -0.00007 0.00012 -0.00028 -0.00016 2.12467 A51 2.06781 0.00003 -0.00004 0.00011 0.00007 2.06787 A52 2.12292 0.00004 -0.00008 0.00022 0.00014 2.12306 A53 2.09246 -0.00007 0.00013 -0.00033 -0.00021 2.09225 A54 1.92796 -0.00010 0.00041 -0.00074 -0.00033 1.92763 A55 2.14029 0.00003 -0.00049 0.00033 -0.00016 2.14013 A56 2.21493 0.00007 0.00008 0.00041 0.00049 2.21542 A57 1.92429 -0.00004 0.00011 -0.00008 0.00002 1.92432 A58 2.10865 0.00007 -0.00014 0.00030 0.00017 2.10881 A59 2.25024 -0.00003 0.00003 -0.00022 -0.00019 2.25005 A60 2.06755 0.00004 -0.00001 0.00014 0.00013 2.06769 A61 2.08391 0.00005 -0.00006 0.00017 0.00010 2.08402 A62 2.13172 -0.00010 0.00007 -0.00031 -0.00024 2.13148 A63 2.12613 -0.00001 -0.00021 0.00016 -0.00005 2.12608 A64 2.08173 -0.00002 0.00014 -0.00020 -0.00006 2.08167 A65 2.07532 0.00003 0.00007 0.00004 0.00011 2.07543 A66 2.00641 -0.00036 0.00104 -0.00165 -0.00061 2.00580 A67 2.12243 0.00015 -0.00051 0.00077 0.00026 2.12269 A68 2.15432 0.00021 -0.00052 0.00088 0.00036 2.15468 A69 2.10839 -0.00003 -0.00004 -0.00004 -0.00007 2.10832 A70 2.09841 0.00001 0.00006 -0.00007 -0.00001 2.09841 A71 2.07634 0.00002 -0.00002 0.00010 0.00008 2.07642 A72 2.10776 -0.00005 0.00006 -0.00018 -0.00012 2.10765 A73 2.07169 -0.00002 0.00019 -0.00028 -0.00009 2.07159 A74 2.10373 0.00006 -0.00025 0.00046 0.00021 2.10394 A75 2.09106 0.00003 -0.00015 0.00019 0.00004 2.09110 A76 2.10135 -0.00000 -0.00010 0.00014 0.00004 2.10139 A77 2.09076 -0.00003 0.00025 -0.00032 -0.00007 2.09069 A78 2.09154 0.00003 -0.00022 0.00028 0.00006 2.09160 A79 2.10120 0.00000 -0.00002 0.00006 0.00004 2.10124 A80 2.09045 -0.00004 0.00024 -0.00034 -0.00010 2.09035 A81 2.09229 -0.00002 0.00027 -0.00029 -0.00001 2.09227 A82 2.09428 0.00000 -0.00012 0.00007 -0.00005 2.09423 A83 2.09662 0.00002 -0.00015 0.00022 0.00006 2.09668 A84 3.14157 -0.00006 -0.00061 0.00011 -0.00051 3.14107 A85 3.14234 -0.00005 -0.00094 0.00049 -0.00045 3.14188 D1 0.00464 0.00003 0.00024 -0.00003 0.00021 0.00486 D2 -3.12821 0.00003 -0.00013 0.00052 0.00039 -3.12782 D3 -0.00468 -0.00002 -0.00060 0.00060 -0.00000 -0.00468 D4 3.13307 -0.00000 -0.00020 0.00012 -0.00008 3.13299 D5 -2.87546 0.00020 0.00100 0.00001 0.00100 -2.87446 D6 -0.79890 0.00020 0.00046 0.00020 0.00066 -0.79823 D7 1.32583 -0.00003 0.00065 0.00037 0.00102 1.32684 D8 3.02164 0.00002 0.00051 0.00017 0.00068 3.02231 D9 0.01533 0.00004 0.00127 -0.00101 0.00025 0.01558 D10 -1.01706 -0.00014 -0.00137 -0.00055 -0.00191 -1.01898 D11 1.05436 0.00007 -0.00097 -0.00041 -0.00138 1.05298 D12 3.12359 0.00009 -0.00074 -0.00052 -0.00126 3.12232 D13 1.95784 -0.00014 -0.00225 0.00084 -0.00141 1.95643 D14 -2.25392 0.00007 -0.00185 0.00097 -0.00087 -2.25480 D15 -0.18470 0.00009 -0.00162 0.00087 -0.00075 -0.18545 D16 -0.02191 -0.00003 -0.00135 0.00109 -0.00026 -0.02217 D17 3.12267 0.00004 -0.00138 0.00109 -0.00029 3.12238 D18 -3.01024 -0.00009 -0.00052 -0.00023 -0.00075 -3.01099 D19 0.13434 -0.00002 -0.00055 -0.00022 -0.00077 0.13357 D20 -0.00319 -0.00003 0.00020 -0.00056 -0.00036 -0.00355 D21 3.12931 -0.00003 0.00058 -0.00112 -0.00054 3.12877 D22 -0.00057 0.00002 -0.00069 0.00105 0.00036 -0.00020 D23 -3.13580 0.00002 0.00015 0.00062 0.00077 -3.13503 D24 -0.00430 -0.00003 -0.00083 0.00066 -0.00016 -0.00446 D25 3.13113 -0.00001 -0.00021 0.00018 -0.00003 3.13110 D26 0.01778 0.00002 0.00076 -0.00061 0.00016 0.01794 D27 -3.12696 -0.00006 0.00079 -0.00061 0.00018 -3.12678 D28 -0.00825 0.00000 0.00007 -0.00006 0.00001 -0.00824 D29 3.13963 -0.00002 -0.00057 0.00044 -0.00013 3.13950 D30 -0.90642 0.00000 0.00101 0.00032 0.00133 -0.90509 D31 1.24406 0.00005 0.00092 0.00070 0.00163 1.24568 D32 -2.98889 0.00002 0.00095 0.00034 0.00129 -2.98759 D33 -2.96645 -0.00019 0.00164 -0.00081 0.00084 -2.96561 D34 -0.81597 -0.00014 0.00156 -0.00042 0.00113 -0.81483 D35 1.23427 -0.00017 0.00159 -0.00079 0.00080 1.23508 D36 1.18747 0.00014 0.00163 -0.00017 0.00146 1.18892 D37 -2.94524 0.00019 0.00155 0.00021 0.00175 -2.94349 D38 -0.89500 0.00016 0.00158 -0.00016 0.00142 -0.89358 D39 1.27778 0.00037 0.01157 -0.00011 0.01146 1.28924 D40 -0.80282 0.00010 0.01119 -0.00054 0.01064 -0.79218 D41 -2.90612 0.00012 0.01087 0.00008 0.01095 -2.89517 D42 -2.96056 0.00030 0.01104 0.00095 0.01200 -2.94856 D43 1.24203 0.00003 0.01066 0.00052 0.01118 1.25320 D44 -0.86127 0.00005 0.01034 0.00115 0.01149 -0.84979 D45 -0.84466 0.00033 0.01109 0.00007 0.01117 -0.83349 D46 -2.92526 0.00005 0.01071 -0.00036 0.01035 -2.91491 D47 1.25463 0.00007 0.01039 0.00027 0.01066 1.26529 D48 -3.03796 0.00005 0.00484 0.00073 0.00557 -3.03239 D49 0.10636 -0.00000 0.00493 0.00087 0.00580 0.11216 D50 1.18712 0.00006 0.00465 0.00042 0.00507 1.19219 D51 -1.95174 0.00001 0.00474 0.00056 0.00530 -1.94645 D52 -0.93523 0.00019 0.00479 0.00140 0.00619 -0.92904 D53 2.20909 0.00014 0.00488 0.00153 0.00642 2.21551 D54 1.12670 0.00001 -0.00007 0.00107 0.00100 1.12769 D55 -0.97137 -0.00001 -0.00009 0.00102 0.00092 -0.97045 D56 -3.06741 -0.00001 0.00007 0.00080 0.00087 -3.06653 D57 -1.03796 -0.00000 -0.00006 0.00087 0.00081 -1.03715 D58 -3.13603 -0.00002 -0.00008 0.00082 0.00074 -3.13530 D59 1.05112 -0.00002 0.00008 0.00060 0.00069 1.05181 D60 -3.11215 0.00005 -0.00038 0.00138 0.00100 -3.11116 D61 1.07296 0.00003 -0.00040 0.00133 0.00092 1.07389 D62 -1.02307 0.00003 -0.00024 0.00111 0.00087 -1.02220 D63 1.86760 -0.00003 0.00406 -0.00229 0.00177 1.86936 D64 -1.26425 -0.00002 0.00365 -0.00169 0.00196 -1.26229 D65 -2.25640 -0.00003 0.00416 -0.00203 0.00212 -2.25428 D66 0.89493 -0.00003 0.00375 -0.00143 0.00232 0.89725 D67 -0.16330 -0.00007 0.00444 -0.00240 0.00204 -0.16126 D68 2.98803 -0.00007 0.00403 -0.00179 0.00224 2.99027 D69 0.00692 0.00001 0.00049 0.00013 0.00063 0.00754 D70 3.14070 -0.00002 0.00015 0.00025 0.00040 3.14110 D71 -3.13729 0.00006 0.00041 -0.00000 0.00041 -3.13688 D72 -0.00350 0.00003 0.00006 0.00012 0.00018 -0.00332 D73 3.14075 0.00001 -0.00021 -0.00041 -0.00063 3.14012 D74 0.00658 0.00002 -0.00009 -0.00091 -0.00100 0.00558 D75 0.00172 -0.00004 -0.00012 -0.00029 -0.00041 0.00131 D76 -3.13245 -0.00003 0.00000 -0.00079 -0.00078 -3.13323 D77 3.13659 -0.00003 -0.00027 0.00022 -0.00005 3.13654 D78 -0.00180 -0.00003 -0.00027 0.00026 -0.00001 -0.00181 D79 0.00269 -0.00001 0.00007 0.00009 0.00017 0.00286 D80 -3.13570 0.00000 0.00008 0.00014 0.00021 -3.13548 D81 0.00069 0.00002 0.00005 0.00023 0.00028 0.00098 D82 -3.14080 0.00001 0.00028 -0.00027 0.00001 -3.14079 D83 3.13470 0.00001 -0.00008 0.00074 0.00066 3.13536 D84 -0.00679 -0.00000 0.00015 0.00023 0.00039 -0.00640 D85 0.00404 0.00000 0.00086 -0.00105 -0.00020 0.00384 D86 -3.13331 -0.00001 0.00041 -0.00053 -0.00012 -3.13342 D87 3.13868 0.00000 -0.00006 -0.00059 -0.00064 3.13804 D88 0.00134 -0.00001 -0.00050 -0.00006 -0.00056 0.00077 D89 -3.01962 -0.00003 0.00103 -0.00044 0.00060 -3.01902 D90 0.12159 -0.00002 0.00095 0.00015 0.00110 0.12270 D91 0.12918 -0.00003 0.00198 -0.00092 0.00106 0.13024 D92 -3.01279 -0.00001 0.00190 -0.00033 0.00157 -3.01122 D93 3.14132 0.00001 -0.00021 0.00022 0.00000 3.14133 D94 -0.00003 -0.00001 -0.00015 -0.00016 -0.00031 -0.00034 D95 -0.00349 -0.00000 -0.00021 0.00017 -0.00004 -0.00353 D96 3.13834 -0.00002 -0.00015 -0.00020 -0.00036 3.13799 D97 3.14025 -0.00001 0.00015 -0.00038 -0.00022 3.14002 D98 -0.00159 0.00001 0.00009 0.00000 0.00009 -0.00150 D99 -0.00145 -0.00000 -0.00007 0.00012 0.00005 -0.00140 D100 3.13990 0.00002 -0.00013 0.00050 0.00036 3.14027 D101 -3.13718 0.00001 0.00010 0.00045 0.00055 -3.13663 D102 0.01419 0.00000 0.00014 0.00038 0.00051 0.01470 D103 0.00480 -0.00001 0.00018 -0.00014 0.00004 0.00484 D104 -3.12702 -0.00001 0.00022 -0.00021 0.00001 -3.12701 D105 3.13819 -0.00001 -0.00007 -0.00046 -0.00053 3.13766 D106 -0.00133 -0.00001 -0.00007 -0.00029 -0.00036 -0.00169 D107 -0.00377 0.00001 -0.00015 0.00011 -0.00004 -0.00381 D108 3.13990 0.00001 -0.00015 0.00028 0.00013 3.14002 D109 -0.00273 0.00000 -0.00011 0.00010 -0.00000 -0.00273 D110 -3.13942 -0.00000 -0.00000 -0.00007 -0.00007 -3.13949 D111 3.12921 0.00001 -0.00014 0.00017 0.00003 3.12924 D112 -0.00749 0.00000 -0.00004 0.00000 -0.00003 -0.00752 D113 0.00070 -0.00000 0.00004 -0.00005 -0.00001 0.00069 D114 -3.13989 0.00000 -0.00000 0.00010 0.00009 -3.13979 D115 3.14018 -0.00001 0.00004 -0.00022 -0.00018 3.14000 D116 -0.00041 -0.00000 0.00000 -0.00008 -0.00007 -0.00048 D117 -0.00042 0.00000 -0.00001 -0.00004 -0.00005 -0.00046 D118 -3.13979 -0.00000 0.00008 -0.00022 -0.00015 -3.13994 D119 3.13631 0.00001 -0.00011 0.00013 0.00002 3.13633 D120 -0.00307 0.00000 -0.00003 -0.00005 -0.00008 -0.00315 D121 0.00143 -0.00000 0.00004 0.00001 0.00005 0.00148 D122 3.14080 0.00000 -0.00004 0.00020 0.00016 3.14095 D123 -3.14116 -0.00000 0.00008 -0.00013 -0.00005 -3.14122 D124 -0.00179 -0.00000 -0.00000 0.00005 0.00005 -0.00175 Item Value Threshold Converged? Maximum Force 0.000543 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.059509 0.000006 NO RMS Displacement 0.009103 0.000004 NO Predicted change in Energy=-1.322667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735739 -1.617297 2.602785 2 9 0 -3.548851 -0.903499 1.749723 3 9 0 -6.934768 -0.939825 -1.471897 4 8 0 -0.781127 0.277974 -1.235609 5 7 0 -2.144542 1.987552 0.781789 6 7 0 1.552678 -1.055410 0.244911 7 7 0 -1.932691 2.718074 -0.333420 8 7 0 -3.748517 3.470404 0.767502 9 7 0 8.622542 0.857411 -1.728058 10 6 0 -1.497706 -0.201231 -0.126191 11 6 0 -0.871650 -1.565787 0.272796 12 6 0 -1.348783 0.808375 1.031777 13 6 0 -2.967804 -0.401441 -0.483867 14 6 0 -0.781978 -2.499526 -0.930748 15 6 0 0.482988 -1.390107 0.891817 16 6 0 -3.927525 -0.746388 0.460037 17 6 0 -3.412102 -0.246872 -1.793973 18 6 0 2.645144 -0.953665 1.073748 19 6 0 -5.262642 -0.932883 0.164045 20 6 0 -4.743163 -0.425140 -2.144627 21 6 0 -3.236517 2.439505 1.412966 22 6 0 2.387372 -1.221212 2.390801 23 6 0 -5.645746 -0.765109 -1.154564 24 6 0 3.937357 -0.573155 0.494225 25 6 0 -2.919519 3.594705 -0.292781 26 6 0 5.116245 -0.590311 1.246166 27 6 0 3.996495 -0.181691 -0.846670 28 6 0 6.321420 -0.222041 0.680411 29 6 0 5.197336 0.187575 -1.422985 30 6 0 6.368659 0.170318 -0.661059 31 6 0 7.612295 0.549694 -1.250137 32 1 0 -1.533593 -1.995771 1.025807 33 1 0 -0.300740 1.095290 1.098092 34 1 0 -1.666777 0.388119 1.981056 35 1 0 -0.097910 -2.083189 -1.665729 36 1 0 -1.760820 -2.627487 -1.390150 37 1 0 -0.412794 -3.475791 -0.621638 38 1 0 -1.001751 1.219463 -1.329463 39 1 0 -2.683393 0.013338 -2.546989 40 1 0 -5.973080 -1.195100 0.932392 41 1 0 -5.081696 -0.304587 -3.162599 42 1 0 -3.608251 1.994772 2.320877 43 1 0 3.062280 -1.203770 3.228903 44 1 0 -3.036486 4.348843 -1.052623 45 1 0 5.097243 -0.902288 2.280908 46 1 0 3.084203 -0.171151 -1.424447 47 1 0 7.228591 -0.239526 1.266718 48 1 0 5.235933 0.490656 -2.459248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426617 0.000000 3 F 8.711986 4.673820 0.000000 4 O 4.541609 4.238913 6.277433 0.000000 5 N 4.960543 3.356659 6.049373 2.975140 0.000000 6 N 2.557866 5.321008 8.660111 3.068631 4.818433 7 N 5.876842 4.479649 6.300566 2.845020 1.349902 8 N 7.025776 4.487277 5.883641 4.796819 2.184443 9 N 9.331776 12.780397 15.662872 9.434365 11.113355 10 C 3.800109 2.866954 5.649610 1.404967 2.456339 11 C 2.831113 3.128473 6.340125 2.383890 3.808615 12 C 3.563311 2.878586 6.366146 2.396789 1.444364 13 C 4.972119 2.361906 4.123453 2.410037 2.826117 14 C 3.945586 4.169870 6.370427 2.794181 4.992318 15 C 1.744394 4.150724 7.798269 2.984363 4.280724 16 C 5.205371 1.353280 3.579567 3.718112 3.279784 17 C 6.197914 3.606610 3.604594 2.740303 3.637844 18 C 2.534598 6.230973 9.912377 4.311542 5.628240 19 C 6.511256 2.335020 2.339308 4.848628 4.316608 20 C 7.346941 4.101362 2.349595 4.125338 4.597590 21 C 5.801046 3.374409 5.780949 4.209051 1.339796 22 C 1.711640 5.979186 10.094648 5.043590 5.781291 23 C 7.454344 3.584829 1.338957 4.975852 4.856443 24 C 3.973238 7.597942 11.054555 5.097141 6.605257 25 C 6.993582 4.980133 6.170454 4.057382 2.082842 26 C 4.699356 8.685364 12.358679 6.456944 7.718812 27 C 4.959056 8.012148 10.975345 4.815417 6.713407 28 C 6.069768 9.951384 13.448946 7.373420 8.750148 29 C 6.274571 9.367620 12.184473 5.982082 7.874270 30 C 6.751151 10.262649 13.374268 7.173642 8.823760 31 C 8.174832 11.648266 14.624804 8.397832 10.069361 32 H 2.789260 2.403825 6.043694 3.293953 4.037285 33 H 3.270554 3.869109 7.399788 2.518916 2.072627 34 H 3.190663 2.294339 6.437239 3.338180 2.055404 35 H 4.374041 4.996596 6.934514 2.495372 5.172039 36 H 4.816308 4.003497 5.442851 3.070079 5.114993 37 H 3.894873 4.698392 7.049128 3.821437 5.900566 38 H 5.150598 4.525049 6.315338 0.971538 2.520579 39 H 6.392934 4.477872 4.487598 2.325589 3.907511 40 H 6.926523 2.574868 2.602041 5.816060 4.980929 41 H 8.294903 5.180658 2.587639 4.748427 5.425770 42 H 5.656569 2.954610 5.836327 4.856812 2.123979 43 H 2.444549 6.781238 11.050256 6.074472 6.579050 44 H 7.948995 5.975178 6.583495 4.657478 3.120308 45 H 4.431429 8.662396 12.603740 6.950838 7.939899 46 H 4.881108 7.389796 10.048527 3.895914 6.071841 47 H 6.770557 10.808672 14.442685 8.407439 9.646276 48 H 7.093616 9.840301 12.294190 6.143902 8.198563 6 7 8 9 10 6 N 0.000000 7 N 5.169280 0.000000 8 N 6.989905 2.252832 0.000000 9 N 7.585148 10.808331 12.887927 0.000000 10 C 3.189385 2.958801 4.398380 10.300782 0.000000 11 C 2.477625 4.454747 5.821024 10.000749 1.553431 12 C 3.537136 2.419021 3.593740 10.346324 1.543493 13 C 4.625317 3.290208 4.143262 11.724711 1.526174 14 C 2.986346 5.376272 6.879279 10.017470 2.538058 15 C 1.294119 4.920759 6.445592 8.841234 2.524463 16 C 5.493123 4.075713 4.231774 12.839942 2.558296 17 C 5.427690 3.621157 4.526861 12.085381 2.539388 18 C 1.375065 6.034763 7.781072 6.845393 4.378266 19 C 6.816901 4.966441 4.695282 14.127404 3.846336 20 C 6.763486 4.589011 4.964381 13.433560 3.828474 21 C 6.042778 2.197140 1.319667 12.369572 3.516526 22 C 2.308473 6.449985 7.892749 7.756482 4.740194 23 C 7.338944 5.156900 5.023284 14.371691 4.310655 24 C 2.445695 6.780462 8.688943 5.379220 5.482988 25 C 6.474043 1.320591 1.351625 11.948722 4.056900 26 C 3.730662 7.945314 9.762302 4.820376 6.766025 27 C 2.815524 6.620220 8.713700 4.822539 5.541274 28 C 4.860562 8.820571 10.725920 3.501586 7.860646 29 C 4.196478 7.643813 9.777704 3.503396 6.830552 30 C 5.051422 8.689697 10.737254 2.586614 7.893278 31 C 6.444416 9.831023 11.902499 1.159179 9.209738 32 H 3.319510 4.922105 5.903531 10.902820 2.132782 33 H 2.964555 2.710336 4.199717 9.363155 2.147688 34 H 3.932285 3.294875 3.912395 10.947504 2.194632 35 H 2.726044 5.309765 7.077425 9.203113 2.805596 36 H 4.015484 5.451720 6.766881 10.957777 2.748370 37 H 3.236082 6.384131 7.829839 10.081572 3.485002 38 H 3.765476 2.025978 4.124163 9.639345 1.926709 39 H 5.184711 3.574778 4.906286 11.366937 2.704100 40 H 7.558384 5.765410 5.171343 14.977415 4.705034 41 H 7.495984 5.201632 5.610136 13.828025 4.698451 42 H 6.344165 3.221173 2.147123 12.933667 3.907041 43 H 3.347405 7.281534 8.619359 7.728935 5.749366 44 H 7.207632 2.096430 2.142778 12.189308 4.891758 45 H 4.090559 8.328368 9.982901 5.621039 7.055421 46 H 2.431921 5.891281 8.046840 5.641216 4.762380 47 H 5.824581 9.758941 11.597831 3.480668 8.836850 48 H 4.823812 7.801905 10.000558 3.484002 7.159871 11 12 13 14 15 11 C 0.000000 12 C 2.537784 0.000000 13 C 2.514379 2.526274 0.000000 14 C 1.525919 3.887799 3.062598 0.000000 15 C 1.499698 2.865012 3.844208 2.480462 0.000000 16 C 3.169361 3.064977 1.389607 3.860343 4.478106 17 C 3.530576 3.654544 1.392002 3.568916 4.867461 18 C 3.658422 4.365547 5.851180 4.260616 2.213255 19 C 4.437703 4.370724 2.443052 4.871273 5.809559 20 C 4.704639 4.809669 2.431169 4.633311 6.120769 21 C 4.789044 2.523773 3.426537 5.992645 5.363976 22 C 3.902038 4.463746 6.132997 4.765664 2.429436 23 C 5.046824 5.071471 2.784503 5.168611 6.491508 24 C 4.915374 5.490070 6.976203 5.292785 3.571856 25 C 5.580710 3.461979 4.001004 6.489664 6.150502 26 C 6.144419 6.618072 8.269253 6.570623 4.715115 27 C 5.183412 5.751590 6.977205 5.311613 4.102114 28 C 7.328851 7.747078 9.363622 7.631581 5.957881 29 C 6.540837 7.018756 8.240049 6.573812 5.483837 30 C 7.503880 7.926647 9.355633 7.637566 6.283906 31 C 8.875354 9.250674 10.650368 8.936642 7.692712 32 H 1.090908 2.810235 2.622588 2.155644 2.109830 33 H 2.844008 1.088628 3.443259 4.155777 2.614187 34 H 2.714430 1.085756 2.896882 4.195232 2.994999 35 H 2.150409 4.147573 3.530066 1.086960 2.712719 36 H 2.164075 4.223819 2.689506 1.088832 3.431204 37 H 2.158397 4.686569 3.999835 1.088548 2.728196 38 H 3.215863 2.421751 2.684721 3.746753 3.734755 39 H 3.705028 3.901388 2.123535 3.541483 4.880677 40 H 5.157234 5.040626 3.415753 5.667483 6.459140 41 H 5.578266 5.724169 3.413726 5.318505 6.970104 42 H 4.935706 2.859110 3.744142 6.225721 5.498896 43 H 4.934109 5.322928 7.126732 5.810335 3.485604 44 H 6.436310 4.441618 4.784704 7.210951 7.007359 45 H 6.332490 6.785128 8.540482 6.887027 4.843438 46 H 4.524866 5.161770 6.128990 4.540091 3.690156 47 H 8.268056 8.644341 10.346847 8.608465 6.853287 48 H 6.999685 7.459671 8.485239 6.891498 6.112069 16 17 18 19 20 16 C 0.000000 17 C 2.365531 0.000000 18 C 6.604512 6.738961 0.000000 19 C 1.380192 2.780099 7.959967 0.000000 20 C 2.748225 1.387971 8.076160 2.420254 0.000000 21 C 3.396392 4.187112 6.798720 4.127710 4.809641 22 C 6.620516 7.217726 1.368450 7.972722 8.488131 23 C 2.357873 2.380458 8.587186 1.383346 1.382194 24 C 7.866865 7.704340 1.466442 9.212949 9.073968 25 C 4.519723 4.153785 7.315773 5.118396 4.786874 26 C 9.079215 9.060524 2.503617 10.440769 10.427497 27 C 8.050867 7.469199 2.471862 9.344382 8.838868 28 C 10.264715 10.043138 3.768951 11.617333 11.421343 29 C 9.363822 8.628372 3.748306 10.638856 9.985476 30 C 10.397529 9.854990 4.258810 11.712601 11.226226 31 C 11.737631 11.066508 5.686223 13.036946 12.426092 32 H 2.758979 3.812952 4.306985 3.972175 4.777015 33 H 4.117336 4.454886 3.588460 5.441176 5.706317 34 H 2.951540 4.207162 4.606111 4.239908 5.210259 35 H 4.579506 3.791092 4.037933 5.598727 4.955487 36 H 3.414138 2.925258 5.318363 4.189268 3.783377 37 H 4.579628 4.560278 4.311199 5.532152 5.511630 38 H 3.953104 2.859317 4.878294 5.001835 4.167418 39 H 3.341744 1.079703 6.514456 3.859737 2.144018 40 H 2.146801 3.858862 8.622763 1.078812 3.401997 41 H 3.827635 2.159633 8.835836 3.390289 1.079539 42 H 3.328456 4.689928 7.025208 3.995009 5.204298 43 H 7.532144 8.250003 2.209355 8.875306 9.508209 44 H 5.389199 4.670254 8.057230 5.859410 5.186148 45 H 9.207949 9.457440 2.733618 10.573991 10.800307 46 H 7.283303 6.507247 2.654445 8.530731 7.864530 47 H 11.196721 11.072137 4.642760 12.558962 12.449683 48 H 9.696467 8.704886 4.613059 10.914588 10.025968 21 22 23 24 25 21 C 0.000000 22 C 6.781234 0.000000 23 C 4.760897 8.792532 0.000000 24 C 7.834837 2.533661 9.725801 0.000000 25 C 2.084358 7.652304 5.213728 8.062704 0.000000 26 C 8.886858 3.025719 11.027897 1.398387 9.190006 27 C 8.018297 3.761795 9.664781 1.398120 7.899317 28 C 9.948598 4.404601 12.119204 2.416961 10.045377 29 C 9.178436 4.942221 10.888163 2.417013 8.875203 30 C 10.085147 5.205848 12.060866 2.792608 9.906175 31 C 11.329617 6.610020 13.323419 4.220042 11.004896 32 H 4.766709 4.223401 4.814389 5.677827 5.908713 33 H 3.244201 3.776668 6.091356 4.594545 3.878093 34 H 2.644805 4.381091 5.195598 5.877163 4.125760 35 H 6.307454 4.834777 5.725130 4.819645 6.487291 36 H 5.975747 5.786251 4.314696 6.343530 6.423588 37 H 6.863217 4.690293 5.917397 5.347360 7.508910 38 H 3.742138 5.593158 5.053296 5.561845 3.224022 39 H 4.676908 7.184604 3.364574 7.309397 4.238324 40 H 4.574941 8.486742 2.155789 9.939596 5.810983 41 H 5.645399 9.352403 2.135986 9.735904 5.302391 42 H 1.077161 6.804038 4.883340 8.177232 3.140915 43 H 7.499728 1.076206 9.758940 2.939711 8.438574 44 H 3.124853 8.502994 5.742049 8.674865 1.076923 45 H 9.020669 2.730786 11.279765 2.155435 9.545433 46 H 7.403913 4.017999 8.754292 2.137938 7.176839 47 H 10.803567 5.066031 13.110583 3.397097 10.959812 48 H 9.517061 5.879436 11.031323 3.397204 8.991112 26 27 28 29 30 26 C 0.000000 27 C 2.408479 0.000000 28 C 1.381357 2.781884 0.000000 29 C 2.781375 1.382214 2.419840 0.000000 30 C 2.405120 2.405312 1.398470 1.397436 0.000000 31 C 3.709637 3.711027 2.447234 2.448067 1.427435 32 H 6.800311 6.113831 8.060189 7.487923 8.365587 33 H 5.675113 4.886616 6.764822 6.116259 6.959244 34 H 6.892517 6.355578 8.116358 7.664449 8.461469 35 H 6.155910 4.588105 7.083504 5.766708 6.921284 36 H 7.641614 6.278851 8.683086 7.506103 8.628309 37 H 6.510373 5.508500 7.591565 6.748035 7.699596 38 H 6.880336 5.213328 7.729577 6.285080 7.474652 39 H 8.694065 6.895653 9.568603 7.962389 9.247758 40 H 11.110236 10.177646 12.335520 11.499469 12.518865 41 H 11.113814 9.369749 12.033561 10.436810 11.730042 42 H 9.162668 8.520710 10.305520 9.737599 10.571627 43 H 2.919992 4.304381 4.252128 5.304184 5.286971 44 H 9.805442 8.368451 10.557782 9.233046 10.299036 45 H 1.080918 3.393030 2.126719 3.862207 3.379667 46 H 3.381872 1.079914 3.861682 2.143366 3.389250 47 H 2.141372 3.862149 1.080287 3.397486 2.150297 48 H 3.861723 2.142117 3.397599 1.080365 2.149225 31 32 33 34 35 31 C 0.000000 32 H 9.762509 0.000000 33 H 8.272121 3.328635 0.000000 34 H 9.826897 2.571609 1.773633 0.000000 35 H 8.157944 3.051752 4.216939 4.676297 0.000000 36 H 9.897947 2.507498 4.709803 4.524131 1.771291 37 H 9.000089 2.482080 4.885162 4.824551 1.768790 38 H 8.640410 4.020930 2.529794 3.477489 3.440569 39 H 10.390895 4.257162 4.487122 4.655873 3.443366 40 H 13.869757 4.512077 6.119540 4.706434 6.485103 41 H 12.865641 5.743856 6.555203 6.212786 5.499288 42 H 11.863433 4.680368 3.639216 2.542859 6.696662 43 H 6.621109 5.157805 4.597384 5.143463 5.892164 44 H 11.307921 6.843440 4.763977 5.173649 7.098039 45 H 4.571873 6.836591 5.876019 6.892535 6.630240 46 H 4.588422 5.536878 4.407371 5.872142 3.720208 47 H 2.665456 8.939704 7.648594 8.946049 8.104070 48 H 2.666933 8.009645 6.608707 8.208181 5.975302 36 37 38 39 40 36 H 0.000000 37 H 1.768446 0.000000 38 H 3.921593 4.784694 0.000000 39 H 3.027107 4.586569 2.401046 0.000000 40 H 5.018872 6.207522 5.971617 4.938467 0.000000 41 H 4.423309 6.189641 4.725364 2.496380 4.284452 42 H 6.208865 6.985441 4.551914 5.336436 4.206612 43 H 6.828244 5.662587 6.570168 8.237417 9.322648 44 H 7.100030 8.264042 3.742967 4.599391 6.580210 45 H 7.967811 6.738561 7.398266 9.202459 11.155998 46 H 5.432219 4.877923 4.317158 5.878716 9.414751 47 H 9.673200 8.510585 8.752562 10.623357 13.240430 48 H 7.734360 7.142663 6.380931 7.934183 11.831609 41 42 43 44 45 41 H 0.000000 42 H 6.125896 0.000000 43 H 10.391544 7.453265 0.000000 44 H 5.503571 4.153199 9.292895 0.000000 45 H 11.558539 9.174976 2.265097 10.239353 0.000000 46 H 8.349904 7.969166 4.766597 7.617836 4.279783 47 H 13.083052 11.114876 4.705112 11.480603 2.451627 48 H 10.372106 10.165213 6.320673 9.235644 4.942530 46 47 48 46 H 0.000000 47 H 4.941962 0.000000 48 H 2.477649 4.287968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2888212 0.0626419 0.0605421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.0268946182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.9870552351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000732 0.001471 0.000435 Rot= 1.000000 -0.000156 0.000036 0.000059 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2806 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3324 2782. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55106725 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042284 -0.000017336 0.000124039 2 9 0.000009283 -0.000013183 0.000069393 3 9 0.000232578 0.000033247 0.000059676 4 8 -0.000089069 -0.000028707 0.000070648 5 7 0.000120425 -0.000186216 0.000005866 6 7 -0.000155596 -0.000122311 0.000169790 7 7 -0.000108302 0.000011332 -0.000038787 8 7 0.000261331 -0.000230572 0.000037899 9 7 -0.000055859 -0.000002344 0.000037705 10 6 0.000133644 0.000184544 -0.000224093 11 6 0.000041404 -0.000056821 0.000102311 12 6 -0.000040545 0.000097788 -0.000014510 13 6 -0.000075071 -0.000019798 0.000141349 14 6 -0.000026086 -0.000042848 -0.000139331 15 6 0.000070185 0.000106222 -0.000217844 16 6 -0.000041883 0.000024432 -0.000063009 17 6 -0.000101108 0.000007245 -0.000112951 18 6 0.000017455 0.000012073 0.000056533 19 6 0.000158215 0.000017878 0.000060810 20 6 0.000115422 -0.000005882 0.000054871 21 6 -0.000273896 0.000081648 0.000033381 22 6 0.000046425 0.000023795 -0.000045080 23 6 -0.000375680 -0.000039520 -0.000164044 24 6 0.000087370 -0.000045150 0.000085771 25 6 -0.000022988 0.000139730 -0.000031775 26 6 0.000039063 0.000039481 -0.000043129 27 6 0.000037943 0.000057830 -0.000220961 28 6 -0.000124192 -0.000045965 0.000074448 29 6 -0.000075448 -0.000046951 0.000134767 30 6 0.000048115 0.000052927 -0.000102356 31 6 0.000043680 -0.000002616 -0.000028024 32 1 0.000039925 -0.000067393 -0.000002718 33 1 0.000026410 0.000005560 0.000026513 34 1 -0.000040337 -0.000043800 -0.000039120 35 1 0.000000206 0.000004517 0.000044753 36 1 0.000014026 -0.000002809 0.000009335 37 1 -0.000007265 0.000009905 -0.000003456 38 1 0.000061632 0.000045995 -0.000002982 39 1 0.000031922 0.000007329 0.000046159 40 1 -0.000018906 -0.000004152 -0.000006804 41 1 -0.000036905 0.000004834 -0.000008976 42 1 -0.000007648 0.000042224 0.000045278 43 1 0.000031188 -0.000005767 -0.000007257 44 1 0.000009761 -0.000001710 -0.000010486 45 1 -0.000004181 -0.000000866 0.000028900 46 1 0.000005009 -0.000001300 0.000035714 47 1 0.000026133 0.000006418 0.000002383 48 1 0.000014499 0.000017065 -0.000030601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375680 RMS 0.000088542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242444 RMS 0.000044490 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.17D-05 DEPred=-1.32D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 2.9078D-01 1.1194D-01 Trust test= 8.82D-01 RLast= 3.73D-02 DXMaxT set to 1.73D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00220 0.00337 0.00429 0.00608 0.00829 Eigenvalues --- 0.01048 0.01191 0.01314 0.01482 0.01710 Eigenvalues --- 0.01722 0.01739 0.01775 0.01816 0.01844 Eigenvalues --- 0.02018 0.02112 0.02121 0.02181 0.02189 Eigenvalues --- 0.02203 0.02223 0.02225 0.02228 0.02236 Eigenvalues --- 0.02257 0.02261 0.02284 0.02288 0.02304 Eigenvalues --- 0.02315 0.02321 0.02335 0.02373 0.02427 Eigenvalues --- 0.02521 0.02561 0.02595 0.03958 0.04802 Eigenvalues --- 0.05183 0.05468 0.05674 0.05743 0.05804 Eigenvalues --- 0.05896 0.06447 0.07617 0.09240 0.12656 Eigenvalues --- 0.15427 0.15744 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16027 0.16240 0.16761 Eigenvalues --- 0.17034 0.17696 0.18659 0.21985 0.22197 Eigenvalues --- 0.22413 0.22845 0.23428 0.23664 0.23924 Eigenvalues --- 0.23946 0.24557 0.24750 0.24920 0.24988 Eigenvalues --- 0.24996 0.25000 0.25000 0.25014 0.26619 Eigenvalues --- 0.27263 0.28299 0.28859 0.29798 0.30023 Eigenvalues --- 0.30715 0.32021 0.33089 0.34059 0.34590 Eigenvalues --- 0.34942 0.34972 0.35005 0.35218 0.35509 Eigenvalues --- 0.35829 0.35934 0.35945 0.35999 0.36036 Eigenvalues --- 0.36056 0.36143 0.36258 0.36346 0.36457 Eigenvalues --- 0.36697 0.39503 0.41287 0.42138 0.42891 Eigenvalues --- 0.43430 0.43967 0.45466 0.46003 0.46364 Eigenvalues --- 0.47285 0.47391 0.47982 0.48008 0.48272 Eigenvalues --- 0.48415 0.48828 0.49184 0.49783 0.52721 Eigenvalues --- 0.53328 0.53943 0.55812 0.57772 0.60569 Eigenvalues --- 0.62244 0.66546 1.28498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.34949798D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51426 -0.06128 0.41810 -0.71494 -0.23852 RFO-DIIS coefs: 0.08239 Iteration 1 RMS(Cart)= 0.01429731 RMS(Int)= 0.00003578 Iteration 2 RMS(Cart)= 0.00007271 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29643 0.00013 -0.00073 0.00063 -0.00010 3.29633 R2 3.23453 0.00009 -0.00011 0.00022 0.00010 3.23463 R3 2.55733 0.00007 -0.00026 0.00010 -0.00016 2.55717 R4 2.53026 -0.00024 0.00044 -0.00039 0.00004 2.53031 R5 2.65500 -0.00006 -0.00038 0.00033 -0.00005 2.65495 R6 1.83594 0.00003 0.00011 -0.00000 0.00011 1.83605 R7 2.55094 0.00008 -0.00044 0.00055 0.00010 2.55105 R8 2.72945 -0.00010 0.00083 -0.00056 0.00027 2.72972 R9 2.53185 0.00014 -0.00005 0.00007 0.00002 2.53187 R10 2.44553 -0.00019 0.00019 -0.00020 -0.00001 2.44552 R11 2.59850 0.00002 -0.00049 0.00044 -0.00005 2.59845 R12 2.49556 -0.00004 0.00021 -0.00027 -0.00006 2.49550 R13 2.49381 -0.00017 -0.00014 0.00010 -0.00004 2.49377 R14 2.55420 -0.00003 -0.00042 0.00027 -0.00015 2.55406 R15 2.19053 -0.00007 -0.00006 0.00003 -0.00003 2.19050 R16 2.93556 0.00018 -0.00124 0.00141 0.00017 2.93573 R17 2.91678 -0.00006 0.00022 -0.00022 -0.00001 2.91677 R18 2.88405 0.00008 -0.00040 0.00050 0.00010 2.88415 R19 2.88357 0.00008 -0.00047 0.00058 0.00010 2.88367 R20 2.83402 0.00003 -0.00034 0.00039 0.00004 2.83406 R21 2.06152 0.00000 -0.00018 -0.00003 -0.00021 2.06131 R22 2.05721 0.00003 -0.00001 0.00007 0.00005 2.05726 R23 2.05178 -0.00001 0.00038 -0.00024 0.00013 2.05192 R24 2.62598 -0.00002 0.00040 -0.00018 0.00022 2.62619 R25 2.63050 0.00006 -0.00071 0.00053 -0.00019 2.63032 R26 2.05406 -0.00003 -0.00001 -0.00011 -0.00011 2.05394 R27 2.05759 -0.00002 0.00015 -0.00014 0.00001 2.05761 R28 2.05706 -0.00001 0.00008 -0.00010 -0.00002 2.05704 R29 2.60818 -0.00005 0.00011 -0.00015 -0.00003 2.60815 R30 2.62288 -0.00003 0.00030 -0.00016 0.00015 2.62303 R31 2.04034 -0.00001 0.00007 -0.00009 -0.00002 2.04033 R32 2.58600 -0.00005 0.00024 -0.00022 0.00002 2.58602 R33 2.77117 0.00005 -0.00020 0.00030 0.00010 2.77128 R34 2.61414 0.00009 -0.00026 0.00035 0.00009 2.61423 R35 2.03866 0.00001 -0.00010 0.00010 -0.00000 2.03866 R36 2.61197 0.00001 -0.00033 0.00018 -0.00015 2.61182 R37 2.04003 0.00002 -0.00014 0.00014 -0.00000 2.04003 R38 2.03554 0.00002 -0.00001 0.00005 0.00004 2.03558 R39 2.03373 0.00001 -0.00016 0.00015 -0.00000 2.03373 R40 2.64257 -0.00003 -0.00009 0.00011 0.00002 2.64259 R41 2.64206 0.00012 -0.00080 0.00084 0.00003 2.64210 R42 2.03509 0.00001 -0.00010 0.00011 0.00001 2.03510 R43 2.61039 -0.00007 0.00019 -0.00028 -0.00009 2.61029 R44 2.04264 0.00003 0.00004 0.00001 0.00004 2.04268 R45 2.61201 -0.00008 0.00041 -0.00042 -0.00001 2.61199 R46 2.04074 -0.00002 0.00021 -0.00024 -0.00004 2.04071 R47 2.64273 0.00007 -0.00045 0.00050 0.00004 2.64277 R48 2.04145 0.00002 -0.00006 0.00008 0.00003 2.04148 R49 2.64077 -0.00001 -0.00020 0.00014 -0.00007 2.64071 R50 2.04159 0.00003 -0.00012 0.00016 0.00003 2.04163 R51 2.69746 -0.00002 0.00036 -0.00034 0.00002 2.69748 A1 1.55900 -0.00001 -0.00019 0.00030 0.00011 1.55910 A2 1.86606 0.00008 -0.00033 0.00078 0.00045 1.86650 A3 2.09247 -0.00002 0.00046 -0.00033 0.00013 2.09260 A4 1.91193 -0.00004 -0.00020 0.00018 -0.00002 1.91190 A5 2.26906 0.00006 -0.00042 0.00033 -0.00009 2.26897 A6 1.95468 0.00011 -0.00039 0.00054 0.00015 1.95483 A7 1.78906 0.00004 -0.00091 0.00098 0.00007 1.78913 A8 1.79011 0.00019 -0.00170 0.00194 0.00024 1.79035 A9 1.87221 -0.00001 -0.00233 0.00173 -0.00059 1.87162 A10 1.89663 0.00003 -0.00081 0.00072 -0.00008 1.89655 A11 1.92941 0.00004 0.00042 0.00032 0.00074 1.93015 A12 1.92091 -0.00001 0.00251 -0.00156 0.00096 1.92186 A13 1.91046 0.00004 0.00115 -0.00049 0.00066 1.91112 A14 1.93325 -0.00009 -0.00098 -0.00066 -0.00164 1.93161 A15 1.93759 -0.00001 -0.00134 0.00079 -0.00055 1.93704 A16 1.94674 -0.00002 0.00008 0.00014 0.00021 1.94695 A17 1.85352 0.00003 0.00105 -0.00022 0.00082 1.85435 A18 1.92214 0.00003 -0.00049 0.00060 0.00011 1.92226 A19 1.91654 -0.00001 0.00031 -0.00074 -0.00043 1.91612 A20 1.88530 -0.00002 0.00051 -0.00067 -0.00016 1.88514 A21 1.92944 -0.00003 -0.00014 -0.00023 -0.00037 1.92907 A22 1.90263 0.00002 0.00004 0.00005 0.00009 1.90272 A23 1.88174 0.00001 -0.00069 0.00021 -0.00047 1.88127 A24 1.88702 0.00002 0.00015 0.00051 0.00065 1.88768 A25 1.95464 -0.00003 0.00030 -0.00052 -0.00023 1.95441 A26 1.90785 0.00001 0.00034 -0.00001 0.00033 1.90819 A27 2.13962 0.00001 -0.00064 0.00013 -0.00051 2.13910 A28 2.11001 -0.00001 0.00045 -0.00005 0.00040 2.11041 A29 2.03356 -0.00000 0.00020 -0.00008 0.00011 2.03367 A30 1.91339 -0.00004 0.00005 0.00009 0.00014 1.91352 A31 1.93036 0.00001 -0.00038 0.00025 -0.00013 1.93023 A32 1.92278 -0.00000 0.00018 -0.00025 -0.00007 1.92271 A33 1.90232 0.00002 -0.00009 0.00017 0.00008 1.90240 A34 1.89873 0.00001 -0.00001 -0.00005 -0.00006 1.89867 A35 1.89579 -0.00000 0.00026 -0.00021 0.00005 1.89584 A36 1.98692 -0.00006 0.00050 -0.00063 -0.00013 1.98679 A37 2.11820 0.00006 -0.00035 0.00041 0.00006 2.11827 A38 2.17802 -0.00000 -0.00016 0.00024 0.00008 2.17809 A39 2.07476 0.00002 0.00009 0.00002 0.00010 2.07487 A40 2.04809 -0.00001 0.00005 0.00000 0.00006 2.04814 A41 2.16031 -0.00001 -0.00014 -0.00002 -0.00016 2.16015 A42 2.12893 0.00001 -0.00014 0.00012 -0.00002 2.12891 A43 2.05753 -0.00006 0.00057 -0.00040 0.00018 2.05771 A44 2.09671 0.00005 -0.00045 0.00028 -0.00016 2.09654 A45 1.99984 -0.00003 0.00007 -0.00009 -0.00002 1.99982 A46 2.07269 -0.00001 -0.00039 0.00044 0.00004 2.07273 A47 2.21063 0.00004 0.00033 -0.00035 -0.00002 2.21062 A48 2.04421 0.00005 -0.00018 0.00023 0.00005 2.04426 A49 2.11429 -0.00001 0.00011 -0.00008 0.00003 2.11432 A50 2.12467 -0.00004 0.00007 -0.00015 -0.00008 2.12460 A51 2.06787 0.00002 0.00001 -0.00003 -0.00002 2.06785 A52 2.12306 0.00002 -0.00014 0.00015 0.00002 2.12308 A53 2.09225 -0.00004 0.00013 -0.00012 0.00001 2.09225 A54 1.92763 -0.00010 0.00118 -0.00135 -0.00016 1.92747 A55 2.14013 0.00009 0.00043 0.00049 0.00092 2.14105 A56 2.21542 0.00001 -0.00162 0.00085 -0.00076 2.21465 A57 1.92432 -0.00002 0.00002 -0.00012 -0.00011 1.92421 A58 2.10881 0.00004 -0.00026 0.00028 0.00002 2.10883 A59 2.25005 -0.00002 0.00025 -0.00016 0.00009 2.25014 A60 2.06769 0.00003 -0.00021 0.00014 -0.00007 2.06761 A61 2.08402 0.00004 -0.00004 0.00007 0.00003 2.08405 A62 2.13148 -0.00006 0.00025 -0.00021 0.00004 2.13152 A63 2.12608 0.00000 0.00056 -0.00057 -0.00000 2.12608 A64 2.08167 -0.00001 -0.00024 0.00032 0.00009 2.08176 A65 2.07543 0.00001 -0.00033 0.00025 -0.00008 2.07535 A66 2.00580 -0.00010 0.00163 -0.00177 -0.00014 2.00566 A67 2.12269 0.00003 -0.00065 0.00062 -0.00003 2.12266 A68 2.15468 0.00007 -0.00098 0.00116 0.00018 2.15486 A69 2.10832 -0.00001 0.00023 -0.00020 0.00003 2.10835 A70 2.09841 0.00000 -0.00014 0.00019 0.00005 2.09846 A71 2.07642 0.00001 -0.00010 0.00002 -0.00008 2.07634 A72 2.10765 -0.00003 0.00008 -0.00006 0.00002 2.10767 A73 2.07159 -0.00001 -0.00024 0.00026 0.00002 2.07161 A74 2.10394 0.00004 0.00016 -0.00020 -0.00004 2.10390 A75 2.09110 0.00002 0.00018 -0.00012 0.00007 2.09116 A76 2.10139 0.00000 0.00018 -0.00020 -0.00002 2.10137 A77 2.09069 -0.00003 -0.00036 0.00031 -0.00005 2.09064 A78 2.09160 0.00003 0.00034 -0.00028 0.00006 2.09166 A79 2.10124 0.00000 -0.00004 0.00000 -0.00004 2.10120 A80 2.09035 -0.00003 -0.00030 0.00028 -0.00003 2.09033 A81 2.09227 -0.00002 -0.00051 0.00041 -0.00010 2.09217 A82 2.09423 0.00000 0.00032 -0.00023 0.00009 2.09433 A83 2.09668 0.00002 0.00019 -0.00019 0.00000 2.09668 A84 3.14107 -0.00001 -0.00008 -0.00083 -0.00090 3.14017 A85 3.14188 -0.00002 -0.00004 -0.00138 -0.00142 3.14047 D1 0.00486 0.00001 -0.00029 0.00090 0.00061 0.00547 D2 -3.12782 0.00001 0.00060 -0.00036 0.00024 -3.12757 D3 -0.00468 -0.00001 -0.00018 -0.00049 -0.00067 -0.00535 D4 3.13299 0.00000 0.00006 0.00020 0.00026 3.13325 D5 -2.87446 0.00005 0.00257 -0.00045 0.00212 -2.87234 D6 -0.79823 0.00005 0.00381 -0.00094 0.00287 -0.79536 D7 1.32684 -0.00001 0.00234 -0.00108 0.00126 1.32810 D8 3.02231 0.00004 -0.00141 0.00253 0.00112 3.02344 D9 0.01558 0.00003 -0.00029 0.00133 0.00105 0.01663 D10 -1.01898 0.00000 0.00503 -0.00048 0.00455 -1.01443 D11 1.05298 0.00002 0.00515 0.00003 0.00518 1.05816 D12 3.12232 0.00005 0.00520 0.00017 0.00536 3.12769 D13 1.95643 0.00001 0.00369 0.00097 0.00466 1.96109 D14 -2.25480 0.00002 0.00381 0.00148 0.00529 -2.24950 D15 -0.18545 0.00005 0.00386 0.00162 0.00547 -0.17998 D16 -0.02217 -0.00003 0.00030 -0.00135 -0.00106 -0.02323 D17 3.12238 0.00002 0.00090 0.00123 0.00214 3.12452 D18 -3.01099 -0.00003 0.00147 -0.00264 -0.00117 -3.01216 D19 0.13357 0.00002 0.00208 -0.00006 0.00202 0.13559 D20 -0.00355 -0.00001 0.00067 -0.00104 -0.00037 -0.00392 D21 3.12877 -0.00001 -0.00025 0.00027 0.00002 3.12878 D22 -0.00020 0.00000 -0.00083 0.00066 -0.00017 -0.00037 D23 -3.13503 0.00000 -0.00187 0.00076 -0.00111 -3.13614 D24 -0.00446 -0.00002 0.00017 -0.00090 -0.00073 -0.00519 D25 3.13110 -0.00001 -0.00007 -0.00008 -0.00015 3.13095 D26 0.01794 0.00002 -0.00019 0.00075 0.00056 0.01850 D27 -3.12678 -0.00004 -0.00083 -0.00197 -0.00279 -3.12957 D28 -0.00824 -0.00000 0.00001 0.00012 0.00013 -0.00812 D29 3.13950 -0.00001 0.00025 -0.00072 -0.00047 3.13904 D30 -0.90509 -0.00002 -0.00384 -0.00118 -0.00502 -0.91011 D31 1.24568 0.00000 -0.00539 0.00028 -0.00511 1.24057 D32 -2.98759 -0.00001 -0.00411 -0.00059 -0.00470 -2.99229 D33 -2.96561 -0.00004 -0.00290 -0.00219 -0.00510 -2.97070 D34 -0.81483 -0.00002 -0.00445 -0.00074 -0.00519 -0.82002 D35 1.23508 -0.00004 -0.00318 -0.00160 -0.00478 1.23030 D36 1.18892 0.00005 -0.00404 -0.00006 -0.00410 1.18482 D37 -2.94349 0.00007 -0.00559 0.00140 -0.00420 -2.94769 D38 -0.89358 0.00005 -0.00432 0.00054 -0.00379 -0.89737 D39 1.28924 0.00002 -0.00182 -0.00074 -0.00257 1.28667 D40 -0.79218 0.00001 -0.00189 -0.00098 -0.00286 -0.79504 D41 -2.89517 0.00000 -0.00259 -0.00098 -0.00357 -2.89874 D42 -2.94856 0.00002 -0.00367 0.00088 -0.00279 -2.95135 D43 1.25320 0.00001 -0.00373 0.00065 -0.00309 1.25012 D44 -0.84979 0.00000 -0.00444 0.00065 -0.00380 -0.85358 D45 -0.83349 0.00001 -0.00120 -0.00120 -0.00240 -0.83589 D46 -2.91491 -0.00001 -0.00126 -0.00143 -0.00270 -2.91761 D47 1.26529 -0.00001 -0.00197 -0.00143 -0.00341 1.26188 D48 -3.03239 0.00002 -0.00666 0.00184 -0.00482 -3.03721 D49 0.11216 0.00001 -0.00840 0.00182 -0.00657 0.10559 D50 1.19219 -0.00002 -0.00477 -0.00017 -0.00494 1.18725 D51 -1.94645 -0.00002 -0.00650 -0.00019 -0.00669 -1.95314 D52 -0.92904 0.00003 -0.00804 0.00253 -0.00551 -0.93455 D53 2.21551 0.00002 -0.00977 0.00251 -0.00727 2.20824 D54 1.12769 -0.00000 -0.00235 0.00249 0.00014 1.12783 D55 -0.97045 -0.00001 -0.00203 0.00206 0.00003 -0.97042 D56 -3.06653 -0.00001 -0.00222 0.00232 0.00010 -3.06643 D57 -1.03715 0.00001 -0.00116 0.00132 0.00017 -1.03699 D58 -3.13530 0.00000 -0.00084 0.00090 0.00006 -3.13523 D59 1.05181 -0.00000 -0.00103 0.00116 0.00013 1.05194 D60 -3.11116 0.00002 -0.00168 0.00223 0.00056 -3.11060 D61 1.07389 0.00001 -0.00136 0.00181 0.00045 1.07434 D62 -1.02220 0.00001 -0.00155 0.00207 0.00052 -1.02167 D63 1.86936 -0.00003 -0.00748 -0.00244 -0.00992 1.85944 D64 -1.26229 -0.00003 -0.00650 -0.00383 -0.01033 -1.27262 D65 -2.25428 -0.00003 -0.00951 -0.00089 -0.01039 -2.26467 D66 0.89725 -0.00004 -0.00852 -0.00228 -0.01080 0.88645 D67 -0.16126 -0.00004 -0.00910 -0.00184 -0.01094 -0.17220 D68 2.99027 -0.00004 -0.00812 -0.00323 -0.01135 2.97892 D69 0.00754 -0.00000 -0.00173 0.00007 -0.00165 0.00589 D70 3.14110 -0.00001 -0.00149 0.00010 -0.00139 3.13971 D71 -3.13688 0.00001 -0.00006 0.00009 0.00003 -3.13685 D72 -0.00332 0.00000 0.00018 0.00011 0.00029 -0.00303 D73 3.14012 0.00000 0.00202 -0.00044 0.00158 -3.14149 D74 0.00558 0.00000 0.00346 -0.00137 0.00210 0.00768 D75 0.00131 -0.00001 0.00039 -0.00046 -0.00007 0.00124 D76 -3.13323 -0.00001 0.00183 -0.00139 0.00045 -3.13278 D77 3.13654 -0.00000 -0.00049 0.00033 -0.00016 3.13638 D78 -0.00181 -0.00000 -0.00037 0.00025 -0.00013 -0.00194 D79 0.00286 0.00000 -0.00073 0.00031 -0.00041 0.00245 D80 -3.13548 0.00000 -0.00061 0.00022 -0.00038 -3.13586 D81 0.00098 0.00000 -0.00037 0.00037 -0.00001 0.00097 D82 -3.14079 -0.00000 0.00009 -0.00020 -0.00012 -3.14091 D83 3.13536 0.00001 -0.00184 0.00131 -0.00053 3.13483 D84 -0.00640 -0.00000 -0.00139 0.00074 -0.00065 -0.00705 D85 0.00384 0.00001 0.00059 0.00003 0.00062 0.00446 D86 -3.13342 -0.00001 0.00033 -0.00073 -0.00040 -3.13383 D87 3.13804 0.00001 0.00173 -0.00008 0.00165 3.13969 D88 0.00077 -0.00001 0.00146 -0.00083 0.00063 0.00140 D89 -3.01902 -0.00003 -0.00286 -0.00147 -0.00433 -3.02335 D90 0.12270 -0.00002 -0.00392 -0.00060 -0.00452 0.11818 D91 0.13024 -0.00003 -0.00404 -0.00136 -0.00539 0.12485 D92 -3.01122 -0.00002 -0.00509 -0.00049 -0.00559 -3.01681 D93 3.14133 0.00000 0.00004 0.00017 0.00022 3.14154 D94 -0.00034 -0.00000 0.00074 -0.00042 0.00032 -0.00002 D95 -0.00353 0.00000 -0.00008 0.00026 0.00018 -0.00335 D96 3.13799 -0.00000 0.00062 -0.00033 0.00029 3.13828 D97 3.14002 -0.00000 0.00049 -0.00050 -0.00002 3.14001 D98 -0.00150 -0.00000 -0.00021 0.00009 -0.00012 -0.00162 D99 -0.00140 0.00000 0.00004 0.00006 0.00009 -0.00131 D100 3.14027 0.00001 -0.00067 0.00065 -0.00001 3.14025 D101 -3.13663 0.00000 -0.00128 0.00064 -0.00064 -3.13727 D102 0.01470 -0.00000 -0.00115 0.00025 -0.00090 0.01381 D103 0.00484 -0.00000 -0.00023 -0.00022 -0.00045 0.00439 D104 -3.12701 -0.00001 -0.00010 -0.00060 -0.00070 -3.12772 D105 3.13766 -0.00000 0.00119 -0.00059 0.00061 3.13827 D106 -0.00169 -0.00000 0.00079 -0.00035 0.00044 -0.00125 D107 -0.00381 0.00000 0.00017 0.00025 0.00042 -0.00339 D108 3.14002 0.00001 -0.00023 0.00049 0.00025 3.14028 D109 -0.00273 0.00000 0.00008 0.00007 0.00015 -0.00258 D110 -3.13949 -0.00000 0.00021 -0.00017 0.00003 -3.13946 D111 3.12924 0.00001 -0.00005 0.00045 0.00041 3.12965 D112 -0.00752 0.00000 0.00008 0.00021 0.00029 -0.00723 D113 0.00069 -0.00000 0.00004 -0.00013 -0.00009 0.00059 D114 -3.13979 -0.00000 -0.00026 0.00008 -0.00018 -3.13997 D115 3.14000 -0.00000 0.00045 -0.00038 0.00007 3.14007 D116 -0.00048 -0.00000 0.00015 -0.00016 -0.00001 -0.00049 D117 -0.00046 0.00000 0.00013 0.00005 0.00018 -0.00029 D118 -3.13994 -0.00000 0.00039 -0.00021 0.00018 -3.13975 D119 3.13633 0.00000 0.00001 0.00029 0.00030 3.13662 D120 -0.00315 0.00000 0.00027 0.00003 0.00030 -0.00285 D121 0.00148 -0.00000 -0.00019 -0.00002 -0.00021 0.00127 D122 3.14095 0.00000 -0.00045 0.00024 -0.00021 3.14074 D123 -3.14122 -0.00000 0.00010 -0.00023 -0.00012 -3.14134 D124 -0.00175 -0.00000 -0.00015 0.00003 -0.00013 -0.00187 Item Value Threshold Converged? Maximum Force 0.000242 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.068216 0.000006 NO RMS Displacement 0.014285 0.000004 NO Predicted change in Energy=-1.771620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737644 -1.597372 2.606150 2 9 0 -3.550426 -0.927117 1.743676 3 9 0 -6.930644 -0.945060 -1.484025 4 8 0 -0.780139 0.289743 -1.225378 5 7 0 -2.158147 1.987313 0.789499 6 7 0 1.556556 -1.052741 0.245085 7 7 0 -1.945263 2.718790 -0.324954 8 7 0 -3.764509 3.467353 0.772488 9 7 0 8.632291 0.828834 -1.738017 10 6 0 -1.499271 -0.196685 -0.120801 11 6 0 -0.868450 -1.560084 0.274972 12 6 0 -1.360280 0.809742 1.041156 13 6 0 -2.967515 -0.400961 -0.483980 14 6 0 -0.776649 -2.490396 -0.931133 15 6 0 0.486022 -1.381558 0.893597 16 6 0 -3.927481 -0.758855 0.455011 17 6 0 -3.410138 -0.235254 -1.793186 18 6 0 2.648657 -0.946343 1.073773 19 6 0 -5.261276 -0.947849 0.154756 20 6 0 -4.739971 -0.415261 -2.147900 21 6 0 -3.252659 2.436572 1.418219 22 6 0 2.389772 -1.203971 2.392595 23 6 0 -5.642813 -0.768451 -1.162825 24 6 0 3.942011 -0.572851 0.492092 25 6 0 -2.933330 3.594040 -0.285707 26 6 0 5.119547 -0.581242 1.246315 27 6 0 4.003769 -0.197491 -0.853301 28 6 0 6.325888 -0.220576 0.678275 29 6 0 5.205849 0.164084 -1.431890 30 6 0 6.375829 0.155336 -0.667823 31 6 0 7.620753 0.526609 -1.259369 32 1 0 -1.528140 -1.994689 1.027144 33 1 0 -0.313569 1.099654 1.115460 34 1 0 -1.683823 0.385724 1.986961 35 1 0 -0.094399 -2.070145 -1.665487 36 1 0 -1.755463 -2.620171 -1.390102 37 1 0 -0.404216 -3.466282 -0.624772 38 1 0 -1.002614 1.231194 -1.315759 39 1 0 -2.681223 0.034707 -2.542547 40 1 0 -5.972009 -1.220638 0.919136 41 1 0 -5.077287 -0.285923 -3.165197 42 1 0 -3.625231 1.992507 2.326138 43 1 0 3.064206 -1.181633 3.230960 44 1 0 -3.049792 4.348496 -1.045318 45 1 0 5.098549 -0.880154 2.284892 46 1 0 3.092556 -0.193421 -1.432825 47 1 0 7.231987 -0.231267 1.266427 48 1 0 5.246438 0.454557 -2.471701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425002 0.000000 3 F 8.715370 4.673783 0.000000 4 O 4.532712 4.239165 6.278563 0.000000 5 N 4.953362 3.367908 6.045201 2.973278 0.000000 6 N 2.557708 5.323798 8.662215 3.069962 4.830873 7 N 5.866737 4.488699 6.294542 2.840518 1.349956 8 N 7.020194 4.505597 5.880957 4.795325 2.184309 9 N 9.331865 12.791565 15.665763 9.441782 11.142888 10 C 3.794993 2.866538 5.649624 1.404940 2.456138 11 C 2.831134 3.122616 6.342122 2.383424 3.809473 12 C 3.555937 2.882179 6.362768 2.396694 1.444505 13 C 4.970765 2.362007 4.123412 2.410676 2.825009 14 C 3.950056 4.158399 6.369098 2.795669 4.991892 15 C 1.744342 4.149947 7.800676 2.981017 4.283895 16 C 5.205180 1.353196 3.579598 3.718740 3.283880 17 C 6.197872 3.606625 3.604631 2.741336 3.630089 18 C 2.534559 6.235204 9.914905 4.309367 5.638485 19 C 6.512930 2.334974 2.339316 4.849433 4.318274 20 C 7.348649 4.101387 2.349567 4.126542 4.589825 21 C 5.797103 3.392491 5.778065 4.208425 1.339806 22 C 1.711694 5.981948 10.097790 5.036789 5.782541 23 C 7.456710 3.584830 1.338980 4.976876 4.852701 24 C 3.973267 7.604510 11.057043 5.098281 6.622297 25 C 6.984958 4.994003 6.165867 4.054331 2.082918 26 C 4.699228 8.691112 12.360996 6.455554 7.731170 27 C 4.959338 8.021378 10.978071 4.823029 6.741021 28 C 6.069657 9.958708 13.451247 7.374275 8.767325 29 C 6.274818 9.378021 12.187180 5.990866 7.904882 30 C 6.751297 10.272174 13.376818 7.178914 8.849218 31 C 8.175005 11.658766 14.627352 8.404299 10.097445 32 H 2.790142 2.396407 6.049359 3.294237 4.038531 33 H 3.255941 3.870362 7.397557 2.520549 2.072838 34 H 3.190543 2.294983 6.430230 3.338410 2.055234 35 H 4.377521 4.987286 6.930584 2.496599 5.171941 36 H 4.819930 3.988595 5.440342 3.073433 5.112898 37 H 3.903270 4.685673 7.049052 3.822273 5.900689 38 H 5.139130 4.528775 6.317115 0.971594 2.517753 39 H 6.392293 4.477982 4.487537 2.326822 3.897283 40 H 6.928736 2.574895 2.601943 5.816847 4.985309 41 H 8.297094 5.180682 2.587612 4.749712 5.415589 42 H 5.656881 2.978097 5.837157 4.858726 2.124529 43 H 2.444610 6.784552 11.053690 6.066538 6.578444 44 H 7.939221 5.988424 6.578390 4.653732 3.120379 45 H 4.431151 8.666019 12.605968 6.946195 7.944697 46 H 4.881598 7.399843 10.051473 3.908228 6.104441 47 H 6.770346 10.815378 14.444881 8.406825 9.660443 48 H 7.093956 9.852068 12.296982 6.156307 8.234843 6 7 8 9 10 6 N 0.000000 7 N 5.178042 0.000000 8 N 7.001652 2.252639 0.000000 9 N 7.585449 10.837588 12.920722 0.000000 10 C 3.194493 2.956447 4.399368 10.310947 0.000000 11 C 2.477690 4.452886 5.823212 10.001156 1.553521 12 C 3.551128 2.419281 3.593799 10.371868 1.543489 13 C 4.628560 3.286812 4.144606 11.732028 1.526226 14 C 2.982312 5.372962 6.879273 10.009820 2.537701 15 C 1.294114 4.920250 6.449311 8.841545 2.524740 16 C 5.495917 4.078179 4.241248 12.848268 2.558085 17 C 5.430551 3.609423 4.518579 12.089475 2.539640 18 C 1.375038 6.041004 7.791032 6.845530 4.381131 19 C 6.819237 4.966921 4.702756 14.134015 3.846148 20 C 6.766019 4.577750 4.955288 13.436262 3.828712 21 C 6.056410 2.197176 1.319646 12.401559 3.518095 22 C 2.308445 6.447143 7.894377 7.756500 4.738823 23 C 7.341250 5.151190 5.021504 14.375700 4.310646 24 C 2.445752 6.794296 8.705878 5.379296 5.488597 25 C 6.483317 1.320561 1.351549 11.979948 4.056269 26 C 3.730909 7.954284 9.774563 4.820158 6.769465 27 C 2.815449 6.646414 8.741877 4.822788 5.551577 28 C 4.860728 8.835059 10.743640 3.501317 7.865889 29 C 4.196456 7.673996 9.810106 3.503728 6.841618 30 C 5.051558 8.713749 10.764311 2.586607 7.901921 31 C 6.444549 9.858369 11.933172 1.159161 9.219237 32 H 3.318770 4.921285 5.907631 10.901961 2.133408 33 H 2.981229 2.712714 4.199120 9.393832 2.148192 34 H 3.950110 3.294920 3.911603 10.976976 2.194521 35 H 2.722323 5.306281 7.076532 9.195893 2.805276 36 H 4.012498 5.447482 6.765427 10.950895 2.747734 37 H 3.229002 6.381208 7.830657 10.067064 3.484737 38 H 3.768547 2.020698 4.121801 9.652542 1.927027 39 H 5.187698 3.558603 4.893468 11.369851 2.704701 40 H 7.560544 5.769015 5.183804 14.984871 4.704820 41 H 7.498393 5.186989 5.596055 13.828667 4.698777 42 H 6.360443 3.221501 2.146718 12.966045 3.911493 43 H 3.347398 7.276854 8.619077 7.728925 5.747152 44 H 7.215049 2.096390 2.142814 12.220429 4.890554 45 H 4.091004 8.329404 9.987091 5.620656 7.055900 46 H 2.431688 5.923509 8.079852 5.641525 4.775594 47 H 5.824815 9.770222 11.612350 3.480137 8.840841 48 H 4.823702 7.839377 10.039864 3.484591 7.173245 11 12 13 14 15 11 C 0.000000 12 C 2.538703 0.000000 13 C 2.515084 2.524885 0.000000 14 C 1.525974 3.888632 3.060323 0.000000 15 C 1.499721 2.869216 3.845283 2.480624 0.000000 16 C 3.167342 3.065058 1.389722 3.853229 4.478741 17 C 3.534491 3.650675 1.391903 3.572683 4.869586 18 C 3.658525 4.376812 5.853668 4.258694 2.213339 19 C 4.436914 4.369508 2.443033 4.865232 5.810802 20 C 4.708460 4.805519 2.431139 4.636230 6.123351 21 C 4.792152 2.523856 3.428011 5.993755 5.369458 22 C 3.902199 4.465907 6.133517 4.767418 2.429568 23 C 5.048612 5.068364 2.784439 5.167043 6.493642 24 C 4.915517 5.507026 6.980244 5.288506 3.571985 25 C 5.580599 3.462277 4.000064 6.487543 6.151366 26 C 6.144734 6.630618 8.272061 6.568963 4.715345 27 C 5.183452 5.777241 6.984024 5.302439 4.102220 28 C 7.329082 7.763403 9.367535 7.628126 5.958043 29 C 6.540890 7.046054 8.247526 6.564092 5.483946 30 C 7.504073 7.949607 9.361695 7.630673 6.284099 31 C 8.875531 9.275319 10.657065 8.928965 7.692902 32 H 1.090796 2.809486 2.625884 2.155299 2.109647 33 H 2.844032 1.088657 3.442888 4.158298 2.616291 34 H 2.716967 1.085827 2.893491 4.196463 3.004489 35 H 2.150511 4.149954 3.526603 1.086900 2.712922 36 H 2.164035 4.222735 2.686079 1.088839 3.431282 37 H 2.158389 4.687617 3.998314 1.088539 2.728377 38 H 3.215534 2.420867 2.686378 3.748230 3.731456 39 H 3.710514 3.897242 2.123551 3.549676 4.883066 40 H 5.155239 5.040374 3.415786 5.659289 6.460086 41 H 5.583239 5.719268 3.413693 5.324118 6.973136 42 H 4.942471 2.860089 3.749406 6.230622 5.508074 43 H 4.934255 5.323241 7.126843 5.812748 3.485724 44 H 6.435272 4.441914 4.783222 7.207680 7.006774 45 H 6.333022 6.791105 8.541526 6.888661 4.843812 46 H 4.524810 5.191789 6.137413 4.527531 3.690247 47 H 8.268362 8.658031 10.350003 8.606461 6.853482 48 H 6.999632 7.490998 8.494232 6.879221 6.112128 16 17 18 19 20 16 C 0.000000 17 C 2.365627 0.000000 18 C 6.607845 6.740482 0.000000 19 C 1.380174 2.780104 7.963143 0.000000 20 C 2.748335 1.388049 8.077936 2.420255 0.000000 21 C 3.404983 4.180500 6.810895 4.133424 4.802318 22 C 6.622692 7.217903 1.368461 7.975717 8.489487 23 C 2.357934 2.380440 8.589674 1.383392 1.382115 24 C 7.871777 7.706527 1.466497 9.217099 9.075858 25 C 4.526002 4.142866 7.322694 5.122704 4.775585 26 C 9.083305 9.061667 2.503671 10.444491 10.428727 27 C 8.058011 7.473341 2.471987 9.349881 8.841741 28 C 10.269916 10.044826 3.768976 11.621763 11.422714 29 C 9.371762 8.632800 3.748416 10.644930 9.988375 30 C 10.404552 9.858202 4.258951 11.718185 11.228411 31 C 11.745349 11.070047 5.686376 13.043023 12.428358 32 H 2.758888 3.819921 4.306604 3.974071 4.784492 33 H 4.117111 4.453194 3.600365 5.440131 5.704167 34 H 2.948039 4.201820 4.623711 4.234804 5.203719 35 H 4.572583 3.791736 4.036190 5.591910 4.955069 36 H 3.403910 2.930572 5.316827 4.180188 3.787238 37 H 4.572690 4.565118 4.307572 5.526409 5.516106 38 H 3.956106 2.859122 4.876814 5.004683 4.167867 39 H 3.341894 1.079694 6.515202 3.859732 2.143982 40 H 2.146800 3.858867 8.626415 1.078811 3.401950 41 H 3.827744 2.159715 8.837151 3.390293 1.079539 42 H 3.341027 4.688072 7.040378 4.004652 5.201635 43 H 7.534475 8.249534 2.209411 8.878701 9.509187 44 H 5.395031 4.658317 8.062145 5.863626 5.173564 45 H 9.210450 9.457503 2.733708 10.576769 10.801030 46 H 7.291403 6.512806 2.654613 8.536749 7.868228 47 H 11.201360 11.073214 4.642775 12.563078 12.450673 48 H 9.705607 8.710484 4.613174 10.921405 10.029446 21 22 23 24 25 21 C 0.000000 22 C 6.785277 0.000000 23 C 4.758866 8.795062 0.000000 24 C 7.853509 2.533707 9.728611 0.000000 25 C 2.084482 7.650466 5.209795 8.077021 0.000000 26 C 8.901157 3.025462 11.030295 1.398397 9.199397 27 C 8.046977 3.762157 9.668420 1.398138 7.925984 28 C 9.967773 4.404426 12.121866 2.416947 10.060501 29 C 9.210519 4.942524 10.891992 2.417036 8.906434 30 C 10.112536 5.206008 12.064252 2.792692 9.931321 31 C 11.359952 6.610212 13.326991 4.220138 11.033849 32 H 4.771057 4.223710 4.819768 5.677187 5.910333 33 H 3.243033 3.774363 6.089437 4.614740 3.879224 34 H 2.643992 4.391565 5.189112 5.899450 4.125480 35 H 6.308276 4.836258 5.721187 4.815562 6.484313 36 H 5.974857 5.787693 4.311846 6.339983 6.420551 37 H 6.865211 4.693498 5.916984 5.339383 7.507298 38 H 3.740357 5.584819 5.055040 5.565269 3.220515 39 H 4.667244 7.183658 3.364478 7.310636 4.222055 40 H 4.584664 8.490627 2.155784 9.944335 5.819480 41 H 5.634621 9.353547 2.135918 9.736828 5.286031 42 H 1.077183 6.811912 4.885324 8.198044 3.140919 43 H 7.502014 1.076205 9.761570 2.939823 8.434716 44 H 3.124999 8.499293 5.737658 8.687266 1.076929 45 H 9.027429 2.730189 11.281671 2.155493 9.546595 46 H 7.436872 4.018576 8.758438 2.137954 7.209164 47 H 10.819806 5.065713 13.112983 3.397089 10.971589 48 H 9.554816 5.879850 11.035611 3.397229 9.030146 26 27 28 29 30 26 C 0.000000 27 C 2.408446 0.000000 28 C 1.381306 2.781815 0.000000 29 C 2.781320 1.382208 2.419762 0.000000 30 C 2.405143 2.405319 1.398493 1.397401 0.000000 31 C 3.709692 3.711036 2.447330 2.448050 1.427447 32 H 6.799824 6.112938 8.059463 7.486905 8.364702 33 H 5.688698 4.919147 6.783548 6.150468 6.987122 34 H 6.911543 6.384037 8.138534 7.694494 8.488754 35 H 6.154726 4.578368 7.080551 5.756646 6.914618 36 H 7.640267 6.271066 8.680119 7.497578 8.622240 37 H 6.506641 5.492499 7.584645 6.730811 7.686805 38 H 6.879681 5.226746 7.732447 6.300572 7.484565 39 H 8.694072 6.899028 9.569060 7.965940 9.249829 40 H 11.114787 10.183541 12.340843 11.506054 12.525209 41 H 11.114139 9.371139 12.033659 10.437899 11.730535 42 H 9.179398 8.550237 10.326565 9.770049 10.600009 43 H 2.919540 4.304939 4.251871 5.304692 5.287234 44 H 9.812849 8.393783 10.571213 9.263603 10.323149 45 H 1.080940 3.393056 2.126646 3.862178 3.379676 46 H 3.381847 1.079895 3.861595 2.143319 3.389210 47 H 2.141328 3.862095 1.080302 3.397419 2.150300 48 H 3.861686 2.142105 3.397552 1.080384 2.149194 31 32 33 34 35 31 C 0.000000 32 H 9.761522 0.000000 33 H 8.301907 3.325348 0.000000 34 H 9.855640 2.571352 1.773924 0.000000 35 H 8.150560 3.051486 4.222478 4.679523 0.000000 36 H 9.891043 2.507186 4.711050 4.521625 1.771298 37 H 8.985878 2.481454 4.887166 4.826644 1.768692 38 H 8.652287 4.021405 2.530397 3.476612 3.441803 39 H 10.393230 4.265061 4.485634 4.651287 3.448376 40 H 13.876669 4.512072 6.118843 4.702041 6.476746 41 H 12.865947 5.752569 6.552622 6.205759 5.501068 42 H 11.894404 4.688593 3.637311 2.542805 6.701118 43 H 6.621425 5.158246 4.592273 5.152467 5.894186 44 H 11.336364 6.844452 4.765590 5.173408 7.093512 45 H 4.571901 6.836455 5.880326 6.905924 6.632366 46 H 4.588365 5.535959 4.446064 5.902893 3.705793 47 H 2.665550 8.939056 7.663521 8.966131 8.102686 48 H 2.666892 8.008473 6.648124 8.240930 5.962268 36 37 38 39 40 36 H 0.000000 37 H 1.768475 0.000000 38 H 3.924961 4.785585 0.000000 39 H 3.038673 4.595601 2.398817 0.000000 40 H 5.007049 6.198942 5.975042 4.938463 0.000000 41 H 4.431049 6.197260 4.724937 2.496321 4.284390 42 H 6.211543 6.991507 4.552047 5.331813 4.220347 43 H 6.830286 5.667119 6.559986 8.235462 9.327338 44 H 7.096230 8.261155 3.739204 4.581082 6.588906 45 H 7.969361 6.740521 7.392339 9.201413 11.159681 46 H 5.421644 4.857157 4.337470 5.883881 9.420893 47 H 9.671518 8.506089 8.753006 10.623124 13.245564 48 H 7.723369 7.121377 6.402345 7.939087 11.838818 41 42 43 44 45 41 H 0.000000 42 H 6.120006 0.000000 43 H 10.392162 7.459385 0.000000 44 H 5.484748 4.153135 9.287080 0.000000 45 H 11.558729 9.184673 2.263733 10.238386 0.000000 46 H 8.352006 8.002296 4.767416 7.649026 4.279840 47 H 13.082832 11.133163 4.704570 11.490577 2.451506 48 H 10.373454 10.202502 6.321361 9.274953 4.942520 46 47 48 46 H 0.000000 47 H 4.941890 0.000000 48 H 2.477569 4.287932 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891058 0.0625008 0.0604929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.5155931244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.4757569771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000212 -0.001375 -0.000932 Rot= 1.000000 0.000321 -0.000029 0.000043 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3317 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2329 2223. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55106845 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026146 0.000009432 0.000205799 2 9 -0.000024509 0.000034920 0.000116417 3 9 0.000239540 0.000032078 0.000058895 4 8 -0.000097683 -0.000134356 0.000049224 5 7 0.000058295 -0.000322807 -0.000037135 6 7 -0.000181679 -0.000091111 0.000134617 7 7 -0.000029608 0.000107345 0.000137821 8 7 0.000159487 -0.000191270 0.000021051 9 7 -0.000023959 -0.000035899 -0.000027178 10 6 0.000166634 0.000236700 -0.000217696 11 6 0.000025511 -0.000088553 0.000062711 12 6 -0.000033799 0.000074134 -0.000000905 13 6 -0.000061667 -0.000058912 0.000225449 14 6 -0.000018603 -0.000032474 -0.000100745 15 6 0.000084681 0.000108943 -0.000294479 16 6 -0.000012311 0.000029757 -0.000153943 17 6 -0.000139962 -0.000026207 -0.000171067 18 6 0.000043696 0.000015394 0.000061407 19 6 0.000142795 0.000017174 0.000047442 20 6 0.000178130 0.000014327 0.000047200 21 6 -0.000154642 0.000303528 0.000086058 22 6 0.000012963 -0.000003639 -0.000071541 23 6 -0.000405810 -0.000054591 -0.000116934 24 6 0.000054731 -0.000022906 0.000083157 25 6 -0.000066298 0.000070891 -0.000091164 26 6 0.000012665 0.000025361 -0.000018367 27 6 0.000031135 0.000047763 -0.000190999 28 6 -0.000054633 -0.000031953 0.000058126 29 6 -0.000084292 -0.000041606 0.000101537 30 6 0.000040332 0.000010874 -0.000134252 31 6 0.000010077 0.000070113 0.000098477 32 1 0.000002224 -0.000034047 -0.000000963 33 1 0.000013950 0.000006779 0.000033937 34 1 0.000012529 -0.000044947 -0.000061563 35 1 0.000015756 0.000015098 0.000017920 36 1 0.000029428 -0.000001824 0.000018736 37 1 -0.000000276 0.000008260 -0.000007725 38 1 0.000009907 0.000020487 -0.000013009 39 1 0.000048208 0.000031426 0.000053036 40 1 -0.000018972 -0.000001477 -0.000001985 41 1 -0.000031561 0.000000361 -0.000010851 42 1 0.000013075 -0.000069289 -0.000008191 43 1 0.000025420 -0.000018487 -0.000006917 44 1 0.000003171 -0.000003832 -0.000001746 45 1 -0.000002471 0.000002590 0.000009952 46 1 0.000004222 0.000000612 0.000033548 47 1 0.000017938 0.000004962 -0.000002278 48 1 0.000012380 0.000010877 -0.000020883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405810 RMS 0.000096671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248805 RMS 0.000048406 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.20D-06 DEPred=-1.77D-06 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 2.9078D-01 1.1649D-01 Trust test= 6.80D-01 RLast= 3.88D-02 DXMaxT set to 1.73D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00215 0.00359 0.00427 0.00620 0.00817 Eigenvalues --- 0.01063 0.01196 0.01315 0.01483 0.01717 Eigenvalues --- 0.01730 0.01749 0.01773 0.01842 0.01949 Eigenvalues --- 0.02052 0.02115 0.02122 0.02182 0.02190 Eigenvalues --- 0.02220 0.02225 0.02227 0.02234 0.02246 Eigenvalues --- 0.02257 0.02261 0.02284 0.02288 0.02314 Eigenvalues --- 0.02320 0.02333 0.02344 0.02407 0.02470 Eigenvalues --- 0.02527 0.02590 0.02959 0.04001 0.04804 Eigenvalues --- 0.05202 0.05511 0.05675 0.05716 0.05774 Eigenvalues --- 0.05996 0.06588 0.07764 0.09259 0.12674 Eigenvalues --- 0.15806 0.15858 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16026 0.16058 0.16356 0.16789 Eigenvalues --- 0.17496 0.17882 0.18896 0.21995 0.22405 Eigenvalues --- 0.22682 0.22910 0.23524 0.23699 0.23985 Eigenvalues --- 0.24027 0.24596 0.24826 0.24933 0.24984 Eigenvalues --- 0.24998 0.25000 0.25008 0.25102 0.26891 Eigenvalues --- 0.27605 0.28291 0.29124 0.29818 0.30472 Eigenvalues --- 0.30811 0.31666 0.32767 0.33804 0.34600 Eigenvalues --- 0.34943 0.34972 0.35027 0.35214 0.35520 Eigenvalues --- 0.35832 0.35933 0.35945 0.35997 0.36046 Eigenvalues --- 0.36060 0.36146 0.36244 0.36344 0.36450 Eigenvalues --- 0.36542 0.39948 0.41342 0.42137 0.42893 Eigenvalues --- 0.43454 0.44013 0.45641 0.46057 0.46359 Eigenvalues --- 0.47310 0.47877 0.47989 0.48009 0.48297 Eigenvalues --- 0.48425 0.48829 0.49253 0.49901 0.52661 Eigenvalues --- 0.53359 0.54163 0.55837 0.58916 0.60183 Eigenvalues --- 0.62603 0.66971 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.88024844D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08604 0.47492 -0.34709 -0.28110 -0.04508 RFO-DIIS coefs: -0.01140 0.12371 Iteration 1 RMS(Cart)= 0.00496920 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29633 0.00019 0.00032 0.00022 0.00054 3.29687 R2 3.23463 0.00005 0.00038 -0.00018 0.00020 3.23483 R3 2.55717 0.00010 0.00027 -0.00010 0.00017 2.55734 R4 2.53031 -0.00025 -0.00052 0.00011 -0.00041 2.52989 R5 2.65495 -0.00011 -0.00039 0.00011 -0.00027 2.65468 R6 1.83605 0.00002 0.00007 -0.00007 -0.00000 1.83604 R7 2.55105 0.00002 -0.00003 0.00003 0.00001 2.55105 R8 2.72972 -0.00008 -0.00013 -0.00016 -0.00029 2.72943 R9 2.53187 0.00011 0.00036 -0.00012 0.00024 2.53211 R10 2.44552 -0.00020 -0.00039 0.00012 -0.00027 2.44525 R11 2.59845 0.00004 -0.00024 0.00030 0.00006 2.59851 R12 2.49550 -0.00001 0.00008 -0.00011 -0.00003 2.49547 R13 2.49377 -0.00013 -0.00050 0.00023 -0.00027 2.49350 R14 2.55406 -0.00002 -0.00030 0.00028 -0.00002 2.55403 R15 2.19050 -0.00002 -0.00011 0.00009 -0.00002 2.19047 R16 2.93573 0.00010 0.00022 0.00028 0.00050 2.93623 R17 2.91677 -0.00000 0.00000 -0.00003 -0.00003 2.91674 R18 2.88415 0.00006 0.00001 0.00023 0.00024 2.88439 R19 2.88367 0.00006 0.00001 0.00014 0.00015 2.88383 R20 2.83406 -0.00001 -0.00008 0.00011 0.00004 2.83410 R21 2.06131 0.00001 0.00016 -0.00013 0.00003 2.06133 R22 2.05726 0.00002 0.00008 -0.00002 0.00006 2.05732 R23 2.05192 -0.00004 0.00005 -0.00018 -0.00013 2.05179 R24 2.62619 -0.00004 -0.00001 -0.00003 -0.00003 2.62616 R25 2.63032 0.00009 -0.00015 0.00031 0.00016 2.63048 R26 2.05394 0.00000 -0.00007 0.00004 -0.00004 2.05390 R27 2.05761 -0.00003 0.00005 -0.00011 -0.00006 2.05755 R28 2.05704 -0.00001 0.00003 -0.00006 -0.00003 2.05701 R29 2.60815 -0.00003 -0.00004 -0.00004 -0.00009 2.60807 R30 2.62303 -0.00007 -0.00005 -0.00008 -0.00013 2.62291 R31 2.04033 0.00000 0.00005 -0.00005 0.00000 2.04033 R32 2.58602 -0.00005 -0.00000 -0.00008 -0.00008 2.58593 R33 2.77128 0.00002 -0.00000 0.00009 0.00009 2.77137 R34 2.61423 0.00007 0.00005 0.00010 0.00015 2.61438 R35 2.03866 0.00001 -0.00003 0.00006 0.00003 2.03869 R36 2.61182 0.00005 -0.00003 0.00011 0.00008 2.61190 R37 2.04003 0.00002 -0.00001 0.00006 0.00005 2.04009 R38 2.03558 0.00001 0.00006 -0.00004 0.00002 2.03560 R39 2.03373 0.00001 -0.00004 0.00007 0.00003 2.03376 R40 2.64259 -0.00002 -0.00023 0.00018 -0.00004 2.64255 R41 2.64210 0.00010 -0.00017 0.00041 0.00024 2.64234 R42 2.03510 0.00000 -0.00001 0.00001 -0.00000 2.03510 R43 2.61029 -0.00004 -0.00002 -0.00008 -0.00010 2.61019 R44 2.04268 0.00001 0.00014 -0.00010 0.00004 2.04272 R45 2.61199 -0.00007 0.00003 -0.00018 -0.00015 2.61185 R46 2.04071 -0.00002 0.00009 -0.00016 -0.00007 2.04064 R47 2.64277 0.00005 -0.00016 0.00026 0.00011 2.64288 R48 2.04148 0.00001 0.00005 -0.00000 0.00004 2.04152 R49 2.64071 0.00001 -0.00015 0.00016 0.00001 2.64072 R50 2.04163 0.00002 0.00005 0.00002 0.00007 2.04170 R51 2.69748 -0.00003 0.00020 -0.00027 -0.00008 2.69741 A1 1.55910 -0.00004 -0.00021 0.00012 -0.00009 1.55901 A2 1.86650 0.00004 0.00041 -0.00040 0.00001 1.86651 A3 2.09260 0.00007 0.00004 -0.00008 -0.00004 2.09256 A4 1.91190 -0.00008 -0.00028 0.00026 -0.00002 1.91189 A5 2.26897 0.00001 0.00024 0.00000 0.00025 2.26922 A6 1.95483 0.00008 0.00031 -0.00005 0.00026 1.95509 A7 1.78913 0.00008 0.00000 0.00011 0.00011 1.78924 A8 1.79035 0.00011 0.00005 0.00028 0.00033 1.79068 A9 1.87162 -0.00003 -0.00030 0.00032 0.00001 1.87163 A10 1.89655 0.00014 0.00008 0.00049 0.00057 1.89712 A11 1.93015 -0.00004 0.00000 -0.00010 -0.00010 1.93005 A12 1.92186 -0.00012 0.00020 -0.00062 -0.00042 1.92144 A13 1.91112 0.00009 0.00007 -0.00009 -0.00002 1.91110 A14 1.93161 -0.00003 -0.00005 0.00001 -0.00004 1.93158 A15 1.93704 0.00003 -0.00044 0.00034 -0.00010 1.93694 A16 1.94695 -0.00006 -0.00026 0.00004 -0.00021 1.94674 A17 1.85435 0.00001 0.00043 -0.00022 0.00022 1.85457 A18 1.92226 0.00002 -0.00014 0.00018 0.00004 1.92229 A19 1.91612 -0.00000 0.00040 -0.00034 0.00006 1.91618 A20 1.88514 0.00000 0.00006 -0.00004 0.00001 1.88516 A21 1.92907 0.00016 0.00032 0.00003 0.00035 1.92942 A22 1.90272 -0.00003 0.00036 -0.00020 0.00017 1.90289 A23 1.88127 -0.00004 -0.00011 0.00006 -0.00005 1.88122 A24 1.88768 0.00001 -0.00043 0.00074 0.00031 1.88799 A25 1.95441 -0.00012 -0.00025 -0.00043 -0.00069 1.95373 A26 1.90819 0.00002 0.00014 -0.00021 -0.00007 1.90812 A27 2.13910 0.00014 0.00051 0.00008 0.00059 2.13969 A28 2.11041 -0.00012 -0.00049 -0.00002 -0.00050 2.10991 A29 2.03367 -0.00001 -0.00003 -0.00006 -0.00009 2.03358 A30 1.91352 -0.00004 -0.00071 0.00051 -0.00020 1.91332 A31 1.93023 0.00001 0.00005 -0.00004 0.00001 1.93024 A32 1.92271 0.00000 0.00017 -0.00020 -0.00003 1.92268 A33 1.90240 0.00002 0.00024 -0.00006 0.00019 1.90259 A34 1.89867 0.00001 0.00011 -0.00009 0.00002 1.89869 A35 1.89584 -0.00000 0.00015 -0.00012 0.00002 1.89586 A36 1.98679 -0.00003 -0.00002 -0.00013 -0.00015 1.98664 A37 2.11827 0.00003 0.00022 -0.00000 0.00022 2.11848 A38 2.17809 0.00000 -0.00020 0.00014 -0.00007 2.17803 A39 2.07487 0.00006 0.00019 0.00007 0.00027 2.07513 A40 2.04814 -0.00005 -0.00011 -0.00010 -0.00021 2.04793 A41 2.16015 -0.00001 -0.00008 0.00002 -0.00006 2.16009 A42 2.12891 0.00002 0.00002 0.00008 0.00010 2.12902 A43 2.05771 -0.00008 -0.00056 0.00008 -0.00047 2.05723 A44 2.09654 0.00006 0.00053 -0.00016 0.00037 2.09691 A45 1.99982 -0.00002 -0.00015 0.00005 -0.00009 1.99973 A46 2.07273 -0.00000 -0.00041 0.00045 0.00004 2.07277 A47 2.21062 0.00002 0.00055 -0.00050 0.00006 2.21067 A48 2.04426 0.00005 0.00023 0.00001 0.00024 2.04450 A49 2.11432 -0.00001 0.00005 -0.00008 -0.00002 2.11430 A50 2.12460 -0.00004 -0.00028 0.00007 -0.00021 2.12438 A51 2.06785 0.00002 0.00018 -0.00011 0.00007 2.06792 A52 2.12308 0.00002 0.00020 -0.00005 0.00015 2.12323 A53 2.09225 -0.00004 -0.00038 0.00017 -0.00021 2.09204 A54 1.92747 -0.00002 0.00016 -0.00034 -0.00018 1.92728 A55 2.14105 -0.00005 0.00008 -0.00012 -0.00004 2.14101 A56 2.21465 0.00006 -0.00024 0.00047 0.00023 2.21488 A57 1.92421 0.00001 0.00007 0.00001 0.00008 1.92429 A58 2.10883 0.00001 0.00015 -0.00007 0.00008 2.10892 A59 2.25014 -0.00002 -0.00022 0.00005 -0.00017 2.24997 A60 2.06761 0.00003 0.00013 -0.00001 0.00012 2.06773 A61 2.08405 0.00004 0.00020 -0.00006 0.00014 2.08419 A62 2.13152 -0.00007 -0.00033 0.00007 -0.00026 2.13126 A63 2.12608 0.00000 0.00044 -0.00050 -0.00006 2.12602 A64 2.08176 -0.00002 -0.00040 0.00039 -0.00001 2.08174 A65 2.07535 0.00002 -0.00004 0.00011 0.00007 2.07542 A66 2.00566 -0.00009 0.00006 -0.00028 -0.00022 2.00544 A67 2.12266 0.00003 0.00001 0.00002 0.00003 2.12269 A68 2.15486 0.00005 -0.00008 0.00027 0.00019 2.15504 A69 2.10835 -0.00001 0.00004 -0.00007 -0.00004 2.10831 A70 2.09846 0.00000 -0.00015 0.00016 0.00001 2.09847 A71 2.07634 0.00001 0.00011 -0.00008 0.00003 2.07637 A72 2.10767 -0.00003 -0.00020 0.00008 -0.00012 2.10755 A73 2.07161 -0.00001 -0.00045 0.00036 -0.00009 2.07152 A74 2.10390 0.00004 0.00065 -0.00044 0.00021 2.10411 A75 2.09116 0.00001 0.00025 -0.00022 0.00003 2.09120 A76 2.10137 0.00001 0.00026 -0.00020 0.00006 2.10143 A77 2.09064 -0.00002 -0.00051 0.00042 -0.00009 2.09055 A78 2.09166 0.00002 0.00045 -0.00035 0.00009 2.09175 A79 2.10120 0.00000 0.00007 -0.00005 0.00002 2.10122 A80 2.09033 -0.00002 -0.00052 0.00040 -0.00012 2.09021 A81 2.09217 -0.00001 -0.00050 0.00045 -0.00005 2.09213 A82 2.09433 -0.00003 0.00017 -0.00025 -0.00008 2.09425 A83 2.09668 0.00004 0.00033 -0.00021 0.00013 2.09681 A84 3.14017 0.00006 -0.00024 0.00227 0.00204 3.14220 A85 3.14047 0.00008 -0.00014 0.00223 0.00209 3.14256 D1 0.00547 -0.00001 0.00008 -0.00034 -0.00026 0.00520 D2 -3.12757 -0.00000 0.00110 -0.00095 0.00015 -3.12742 D3 -0.00535 0.00001 0.00001 0.00033 0.00035 -0.00500 D4 3.13325 0.00001 -0.00010 0.00051 0.00042 3.13367 D5 -2.87234 0.00005 0.00248 -0.00209 0.00039 -2.87195 D6 -0.79536 -0.00003 0.00258 -0.00238 0.00020 -0.79516 D7 1.32810 -0.00001 0.00257 -0.00211 0.00047 1.32857 D8 3.02344 -0.00001 0.00008 0.00032 0.00040 3.02384 D9 0.01663 -0.00005 0.00004 -0.00096 -0.00091 0.01571 D10 -1.01443 -0.00008 0.00087 -0.00183 -0.00096 -1.01539 D11 1.05816 0.00001 0.00075 -0.00102 -0.00027 1.05789 D12 3.12769 -0.00001 0.00106 -0.00135 -0.00030 3.12739 D13 1.96109 -0.00005 0.00087 -0.00024 0.00063 1.96172 D14 -2.24950 0.00004 0.00075 0.00057 0.00132 -2.24818 D15 -0.17998 0.00003 0.00105 0.00024 0.00130 -0.17868 D16 -0.02323 0.00005 -0.00004 0.00100 0.00096 -0.02227 D17 3.12452 0.00000 0.00004 0.00032 0.00036 3.12487 D18 -3.01216 0.00000 -0.00006 -0.00044 -0.00050 -3.01266 D19 0.13559 -0.00004 0.00002 -0.00112 -0.00110 0.13449 D20 -0.00392 0.00000 -0.00015 0.00025 0.00010 -0.00382 D21 3.12878 -0.00000 -0.00121 0.00088 -0.00034 3.12844 D22 -0.00037 0.00001 0.00017 0.00002 0.00019 -0.00019 D23 -3.13614 0.00001 0.00020 -0.00008 0.00012 -3.13601 D24 -0.00519 0.00003 -0.00004 0.00065 0.00061 -0.00458 D25 3.13095 0.00002 -0.00013 0.00054 0.00041 3.13136 D26 0.01850 -0.00002 0.00002 -0.00055 -0.00053 0.01797 D27 -3.12957 0.00002 -0.00006 0.00016 0.00010 -3.12948 D28 -0.00812 -0.00001 0.00001 -0.00008 -0.00007 -0.00818 D29 3.13904 0.00001 0.00010 0.00003 0.00013 3.13917 D30 -0.91011 0.00006 0.00194 -0.00082 0.00112 -0.90899 D31 1.24057 0.00006 0.00126 -0.00031 0.00094 1.24152 D32 -2.99229 0.00004 0.00145 -0.00047 0.00098 -2.99132 D33 -2.97070 -0.00003 0.00192 -0.00126 0.00066 -2.97004 D34 -0.82002 -0.00002 0.00123 -0.00075 0.00048 -0.81954 D35 1.23030 -0.00005 0.00142 -0.00090 0.00052 1.23081 D36 1.18482 0.00004 0.00181 -0.00081 0.00100 1.18581 D37 -2.94769 0.00004 0.00112 -0.00030 0.00082 -2.94687 D38 -0.89737 0.00002 0.00131 -0.00046 0.00085 -0.89652 D39 1.28667 0.00006 0.00307 -0.00099 0.00207 1.28874 D40 -0.79504 -0.00000 0.00270 -0.00123 0.00147 -0.79357 D41 -2.89874 0.00004 0.00297 -0.00119 0.00178 -2.89696 D42 -2.95135 0.00004 0.00286 -0.00068 0.00218 -2.94917 D43 1.25012 -0.00002 0.00249 -0.00091 0.00158 1.25170 D44 -0.85358 0.00002 0.00276 -0.00087 0.00189 -0.85169 D45 -0.83589 0.00005 0.00305 -0.00120 0.00185 -0.83404 D46 -2.91761 -0.00002 0.00268 -0.00143 0.00125 -2.91636 D47 1.26188 0.00002 0.00295 -0.00139 0.00156 1.26344 D48 -3.03721 0.00001 0.00292 0.00332 0.00624 -3.03096 D49 0.10559 -0.00000 0.00288 0.00304 0.00592 0.11151 D50 1.18725 0.00002 0.00325 0.00305 0.00630 1.19355 D51 -1.95314 0.00001 0.00321 0.00277 0.00598 -1.94716 D52 -0.93455 0.00014 0.00299 0.00388 0.00687 -0.92769 D53 2.20824 0.00012 0.00294 0.00361 0.00655 2.21479 D54 1.12783 -0.00002 -0.00009 0.00076 0.00067 1.12850 D55 -0.97042 -0.00003 0.00003 0.00053 0.00056 -0.96986 D56 -3.06643 -0.00003 -0.00029 0.00084 0.00055 -3.06588 D57 -1.03699 0.00003 0.00065 0.00034 0.00099 -1.03600 D58 -3.13523 0.00002 0.00077 0.00011 0.00088 -3.13436 D59 1.05194 0.00002 0.00044 0.00042 0.00087 1.05280 D60 -3.11060 0.00001 0.00042 0.00049 0.00091 -3.10969 D61 1.07434 0.00000 0.00054 0.00026 0.00080 1.07514 D62 -1.02167 0.00000 0.00022 0.00057 0.00079 -1.02089 D63 1.85944 -0.00004 -0.00177 -0.00117 -0.00293 1.85651 D64 -1.27262 -0.00003 -0.00063 -0.00184 -0.00247 -1.27509 D65 -2.26467 -0.00003 -0.00262 -0.00058 -0.00319 -2.26786 D66 0.88645 -0.00002 -0.00148 -0.00124 -0.00273 0.88372 D67 -0.17220 -0.00002 -0.00218 -0.00090 -0.00309 -0.17529 D68 2.97892 -0.00001 -0.00105 -0.00157 -0.00262 2.97630 D69 0.00589 0.00004 0.00012 0.00063 0.00074 0.00664 D70 3.13971 -0.00000 0.00008 -0.00007 0.00001 3.13972 D71 -3.13685 0.00005 0.00016 0.00089 0.00105 -3.13580 D72 -0.00303 0.00001 0.00012 0.00019 0.00031 -0.00272 D73 -3.14149 -0.00001 -0.00012 -0.00010 -0.00022 3.14148 D74 0.00768 -0.00001 0.00003 -0.00048 -0.00045 0.00722 D75 0.00124 -0.00002 -0.00016 -0.00036 -0.00052 0.00072 D76 -3.13278 -0.00002 -0.00001 -0.00074 -0.00075 -3.13354 D77 3.13638 -0.00003 -0.00010 -0.00054 -0.00064 3.13574 D78 -0.00194 -0.00003 0.00003 -0.00051 -0.00049 -0.00242 D79 0.00245 0.00000 -0.00006 0.00014 0.00008 0.00253 D80 -3.13586 0.00001 0.00006 0.00017 0.00023 -3.13563 D81 0.00097 0.00001 0.00014 0.00018 0.00033 0.00130 D82 -3.14091 0.00000 -0.00007 0.00009 0.00002 -3.14088 D83 3.13483 0.00001 -0.00001 0.00057 0.00056 3.13539 D84 -0.00705 0.00001 -0.00022 0.00048 0.00026 -0.00679 D85 0.00446 -0.00001 -0.00010 -0.00028 -0.00038 0.00408 D86 -3.13383 -0.00001 0.00002 -0.00047 -0.00045 -3.13428 D87 3.13969 -0.00001 -0.00014 -0.00017 -0.00031 3.13938 D88 0.00140 -0.00001 -0.00002 -0.00037 -0.00039 0.00101 D89 -3.02335 -0.00002 -0.00056 -0.00127 -0.00182 -3.02517 D90 0.11818 -0.00002 -0.00034 -0.00118 -0.00152 0.11666 D91 0.12485 -0.00002 -0.00052 -0.00138 -0.00189 0.12296 D92 -3.01681 -0.00002 -0.00030 -0.00129 -0.00159 -3.01840 D93 3.14154 0.00000 0.00001 -0.00002 -0.00001 3.14154 D94 -0.00002 -0.00001 0.00004 -0.00033 -0.00030 -0.00031 D95 -0.00335 -0.00001 -0.00011 -0.00005 -0.00016 -0.00351 D96 3.13828 -0.00002 -0.00008 -0.00036 -0.00045 3.13783 D97 3.14001 -0.00001 -0.00005 -0.00014 -0.00019 3.13981 D98 -0.00162 0.00001 -0.00008 0.00018 0.00010 -0.00152 D99 -0.00131 0.00000 0.00016 -0.00005 0.00011 -0.00120 D100 3.14025 0.00001 0.00013 0.00027 0.00040 3.14065 D101 -3.13727 0.00000 0.00017 0.00003 0.00019 -3.13708 D102 0.01381 -0.00000 0.00025 -0.00025 0.00001 0.01381 D103 0.00439 -0.00000 -0.00005 -0.00006 -0.00011 0.00428 D104 -3.12772 -0.00001 0.00004 -0.00034 -0.00030 -3.12801 D105 3.13827 -0.00000 -0.00020 0.00002 -0.00018 3.13809 D106 -0.00125 -0.00000 -0.00017 0.00006 -0.00011 -0.00135 D107 -0.00339 0.00000 0.00001 0.00011 0.00012 -0.00327 D108 3.14028 0.00000 0.00004 0.00015 0.00019 3.14047 D109 -0.00258 0.00000 0.00006 0.00002 0.00008 -0.00250 D110 -3.13946 -0.00000 0.00003 -0.00012 -0.00009 -3.13954 D111 3.12965 0.00001 -0.00003 0.00029 0.00026 3.12991 D112 -0.00723 0.00000 -0.00006 0.00016 0.00010 -0.00713 D113 0.00059 -0.00000 0.00002 -0.00011 -0.00009 0.00050 D114 -3.13997 0.00000 0.00001 -0.00002 -0.00000 -3.13997 D115 3.14007 -0.00000 -0.00002 -0.00015 -0.00016 3.13991 D116 -0.00049 -0.00000 -0.00002 -0.00005 -0.00008 -0.00057 D117 -0.00029 -0.00000 -0.00003 -0.00001 -0.00005 -0.00033 D118 -3.13975 -0.00001 -0.00004 -0.00013 -0.00017 -3.13993 D119 3.13662 0.00000 -0.00000 0.00011 0.00011 3.13674 D120 -0.00285 -0.00000 -0.00001 0.00000 -0.00001 -0.00286 D121 0.00127 0.00000 -0.00001 0.00006 0.00005 0.00133 D122 3.14074 0.00001 0.00000 0.00017 0.00018 3.14092 D123 -3.14134 -0.00000 -0.00000 -0.00003 -0.00003 -3.14137 D124 -0.00187 0.00000 0.00001 0.00008 0.00009 -0.00178 Item Value Threshold Converged? Maximum Force 0.000249 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.026694 0.000006 NO RMS Displacement 0.004969 0.000004 NO Predicted change in Energy=-2.296497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.736902 -1.593522 2.605765 2 9 0 -3.554152 -0.912991 1.745264 3 9 0 -6.930167 -0.944650 -1.486528 4 8 0 -0.780551 0.291235 -1.226345 5 7 0 -2.160304 1.985787 0.792695 6 7 0 1.557334 -1.053260 0.244206 7 7 0 -1.949688 2.719948 -0.320427 8 7 0 -3.768266 3.463916 0.780865 9 7 0 8.633545 0.823969 -1.740108 10 6 0 -1.499094 -0.195899 -0.121879 11 6 0 -0.867739 -1.559610 0.272998 12 6 0 -1.360167 0.809268 1.041157 13 6 0 -2.967502 -0.400363 -0.484826 14 6 0 -0.774795 -2.488616 -0.934127 15 6 0 0.486359 -1.380729 0.892385 16 6 0 -3.929020 -0.751913 0.454950 17 6 0 -3.408601 -0.240751 -1.795393 18 6 0 2.649054 -0.945590 1.073284 19 6 0 -5.262661 -0.940714 0.154096 20 6 0 -4.738151 -0.421106 -2.150727 21 6 0 -3.254251 2.432895 1.424197 22 6 0 2.389386 -1.201111 2.392317 23 6 0 -5.642670 -0.768038 -1.164909 24 6 0 3.942800 -0.573160 0.491669 25 6 0 -2.938928 3.593716 -0.278380 26 6 0 5.119523 -0.578383 1.247149 27 6 0 4.005604 -0.201749 -0.854901 28 6 0 6.326137 -0.218604 0.679257 29 6 0 5.208000 0.158872 -1.433241 30 6 0 6.377221 0.153304 -0.667970 31 6 0 7.622488 0.523826 -1.259169 32 1 0 -1.527465 -1.995413 1.024466 33 1 0 -0.313813 1.100721 1.114908 34 1 0 -1.681920 0.382923 1.986449 35 1 0 -0.091775 -2.067416 -1.667190 36 1 0 -1.753150 -2.617904 -1.394133 37 1 0 -0.402607 -3.464806 -0.628489 38 1 0 -1.002980 1.232774 -1.315919 39 1 0 -2.678286 0.024906 -2.544932 40 1 0 -5.974721 -1.208231 0.919129 41 1 0 -5.074307 -0.296546 -3.169034 42 1 0 -3.624882 1.986681 2.331870 43 1 0 3.063557 -1.177813 3.230889 44 1 0 -3.057453 4.349350 -1.036499 45 1 0 5.097620 -0.873952 2.286685 46 1 0 3.094914 -0.200001 -1.435193 47 1 0 7.231678 -0.226727 1.268351 48 1 0 5.249541 0.446293 -2.473902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429078 0.000000 3 F 8.715035 4.673645 0.000000 4 O 4.532112 4.239515 6.277968 0.000000 5 N 4.948988 3.354567 6.044329 2.975189 0.000000 6 N 2.557724 5.329179 8.662847 3.071790 4.832958 7 N 5.863990 4.476565 6.292396 2.843627 1.349960 8 N 7.014590 4.487007 5.879978 4.798045 2.184158 9 N 9.332087 12.794718 15.665933 9.443144 11.147740 10 C 3.793819 2.867701 5.649730 1.404795 2.456298 11 C 2.831576 3.130894 6.342487 2.383539 3.809285 12 C 3.552337 2.876720 6.363201 2.397056 1.444351 13 C 4.969707 2.362255 4.123393 2.410584 2.824419 14 C 3.951868 4.169719 6.370053 2.795173 4.992177 15 C 1.744628 4.155949 7.800914 2.981533 4.283480 16 C 5.206259 1.353286 3.579577 3.718570 3.276801 17 C 6.195593 3.606847 3.604483 2.741071 3.635095 18 C 2.534687 6.239583 9.915348 4.310479 5.639294 19 C 6.513953 2.334863 2.339282 4.848981 4.312404 20 C 7.346766 4.101530 2.349509 4.126077 4.593709 21 C 5.791152 3.374609 5.778624 4.210852 1.339932 22 C 1.711797 5.985594 10.097786 5.036895 5.780553 23 C 7.456430 3.584972 1.338760 4.976548 4.852075 24 C 3.973452 7.608632 11.057698 5.099882 6.624705 25 C 6.981222 4.978359 6.163309 4.057538 2.083001 26 C 4.699331 8.694408 12.361318 6.456414 7.731584 27 C 4.959602 8.025997 10.979159 4.825793 6.746726 28 C 6.069711 9.961861 13.451668 7.375383 8.768803 29 C 6.274964 9.382276 12.188343 5.993586 7.911025 30 C 6.751440 10.275839 13.377673 7.180844 8.853298 31 C 8.175095 11.662262 14.628325 8.406321 10.102005 32 H 2.790946 2.408038 6.049660 3.294358 4.037841 33 H 3.253552 3.866805 7.397780 2.520829 2.072847 34 H 3.184428 2.289720 6.431805 3.338101 2.055012 35 H 4.378291 4.996558 6.932304 2.496395 5.172843 36 H 4.821712 4.000769 5.441490 3.072001 5.112921 37 H 3.906480 4.698798 7.049571 3.822056 5.900697 38 H 5.137581 4.525884 6.316789 0.971593 2.520453 39 H 6.388466 4.478011 4.487622 2.326156 3.905524 40 H 6.931022 2.574649 2.601833 5.816430 4.976697 41 H 8.294613 5.180850 2.587486 4.749302 5.421785 42 H 5.649604 2.959258 5.839330 4.860623 2.124629 43 H 2.444773 6.787583 11.053637 6.066482 6.575856 44 H 7.936054 5.973036 6.574715 4.657105 3.120458 45 H 4.431191 8.668784 12.605943 6.946361 7.942769 46 H 4.881748 7.404981 10.052830 3.912053 6.112158 47 H 6.770445 10.818158 14.445160 8.407593 9.660787 48 H 7.094207 9.856675 12.298574 6.159745 8.242967 6 7 8 9 10 6 N 0.000000 7 N 5.182191 0.000000 8 N 7.003920 2.252457 0.000000 9 N 7.585134 10.845047 12.927859 0.000000 10 C 3.195440 2.957130 4.399811 10.311604 0.000000 11 C 2.477539 4.453917 5.822954 10.000422 1.553783 12 C 3.551894 2.419120 3.593584 10.373520 1.543475 13 C 4.629461 3.286231 4.144376 11.732818 1.526355 14 C 2.981198 5.374582 6.880022 10.006982 2.537894 15 C 1.293970 4.921462 6.448632 8.841230 2.524792 16 C 5.498664 4.070968 4.231462 12.849892 2.558598 17 C 5.429609 3.615203 4.526701 12.089250 2.539465 18 C 1.375070 6.043759 7.791743 6.845484 4.381505 19 C 6.821519 4.959980 4.693274 14.135298 3.846472 20 C 6.765239 4.581675 4.962691 13.435813 3.828633 21 C 6.057805 2.197270 1.319504 12.406497 3.518734 22 C 2.308365 6.446801 7.891510 7.756765 4.738344 23 C 7.342140 5.149496 5.020842 14.376219 4.310972 24 C 2.445850 6.798931 8.708740 5.379209 5.489351 25 C 6.487207 1.320544 1.351537 11.988756 4.056945 26 C 3.731031 7.956759 9.774989 4.820648 6.769536 27 C 2.815516 6.654883 8.749050 4.822192 5.553292 28 C 4.860803 8.838763 10.745616 3.502059 7.866167 29 C 4.196481 7.683095 9.818296 3.502982 6.843292 30 C 5.051651 8.720428 10.769874 2.586555 7.902942 31 C 6.444643 9.865634 11.939646 1.159149 9.220341 32 H 3.318501 4.921549 5.906336 10.901281 2.133814 33 H 2.983110 2.712594 4.198752 9.395900 2.148431 34 H 3.948518 3.294702 3.911367 10.976819 2.193970 35 H 2.720572 5.308904 7.078502 9.192205 2.805549 36 H 4.011431 5.448315 6.766080 10.947586 2.747596 37 H 3.227773 6.382753 7.830781 10.063863 3.484923 38 H 3.770298 2.024585 4.125689 9.654516 1.926906 39 H 5.184806 3.569668 4.906708 11.368542 2.703782 40 H 7.563821 5.759165 5.168802 14.986755 4.705290 41 H 7.496765 5.193943 5.607898 13.827603 4.698663 42 H 6.360420 3.221589 2.146718 12.969269 3.911971 43 H 3.347311 7.275782 8.615223 7.729342 5.746563 44 H 7.219741 2.096392 2.142909 12.231223 4.891248 45 H 4.091148 8.329327 9.984414 5.621456 7.055322 46 H 2.431581 5.934375 8.089403 5.640738 4.778046 47 H 5.824965 9.772645 11.612806 3.481382 8.840819 48 H 4.823812 7.850851 10.050891 3.483184 7.175549 11 12 13 14 15 11 C 0.000000 12 C 2.538530 0.000000 13 C 2.515384 2.524947 0.000000 14 C 1.526055 3.888502 3.061149 0.000000 15 C 1.499740 2.868428 3.845385 2.480740 0.000000 16 C 3.171265 3.062667 1.389705 3.859379 4.481331 17 C 3.531800 3.653031 1.391988 3.568138 4.867691 18 C 3.658594 4.376576 5.854118 4.258330 2.213441 19 C 4.439877 4.367925 2.442939 4.870438 5.812909 20 C 4.706455 4.807569 2.431224 4.632807 6.121839 21 C 4.791742 2.523973 3.428403 5.994219 5.368307 22 C 3.902422 4.463900 6.133140 4.768117 2.429726 23 C 5.049171 5.068970 2.784640 5.168158 6.494063 24 C 4.915504 5.507676 6.981094 5.287492 3.572075 25 C 5.581273 3.462198 3.999514 6.489086 6.152104 26 C 6.144842 6.629811 8.272328 6.568862 4.715487 27 C 5.183185 5.780024 6.985743 5.299835 4.102204 28 C 7.329065 7.763167 9.368024 7.627530 5.958101 29 C 6.540568 7.048863 8.249307 6.561413 5.483867 30 C 7.503929 7.951011 9.362903 7.629019 6.284124 31 C 8.875370 9.276910 10.658406 8.927195 7.692908 32 H 1.090811 2.809716 2.625996 2.155423 2.109685 33 H 2.844821 1.088687 3.443032 4.158652 2.616751 34 H 2.715186 1.085759 2.893693 4.195041 3.001479 35 H 2.150423 4.149611 3.528010 1.086880 2.712416 36 H 2.164086 4.222627 2.686816 1.088807 3.431351 37 H 2.158425 4.687467 3.998767 1.088524 2.728864 38 H 3.215642 2.421310 2.686485 3.747876 3.731639 39 H 3.705334 3.900346 2.123332 3.540587 4.879133 40 H 5.159672 5.037788 3.415714 5.666848 6.463438 41 H 5.580155 5.722182 3.413851 5.318438 6.970767 42 H 4.941353 2.860276 3.750187 6.230410 5.505804 43 H 4.934569 5.320973 7.126334 5.813648 3.485932 44 H 6.436260 4.441803 4.782490 7.209632 7.008067 45 H 6.333290 6.788783 8.541180 6.889559 4.844029 46 H 4.524276 5.196025 6.139726 4.523657 3.690026 47 H 8.268486 8.657061 10.350221 8.606432 6.853641 48 H 6.999302 7.495040 8.496650 6.875844 6.112103 16 17 18 19 20 16 C 0.000000 17 C 2.365621 0.000000 18 C 6.609910 6.739533 0.000000 19 C 1.380129 2.779927 7.964934 0.000000 20 C 2.748395 1.387982 8.077137 2.420188 0.000000 21 C 3.396727 4.187836 6.810750 4.126512 4.809092 22 C 6.624003 7.216360 1.368417 7.976920 8.488194 23 C 2.358135 2.380464 8.590328 1.383473 1.382155 24 C 7.873934 7.706117 1.466546 9.218978 9.075477 25 C 4.516918 4.150308 7.325152 5.113495 4.781389 26 C 9.084813 9.060903 2.503654 10.445850 10.428041 27 C 8.060809 7.473719 2.472129 9.352265 8.841975 28 C 10.271464 10.044377 3.768913 11.623144 11.422272 29 C 9.374429 8.633462 3.748428 10.647228 9.988848 30 C 10.406679 9.858432 4.258963 11.720048 11.228536 31 C 11.747469 11.070548 5.686349 13.044893 12.428723 32 H 2.763713 3.816952 4.306719 3.977640 4.782133 33 H 4.115521 4.455010 3.601070 5.438907 5.705707 34 H 2.946659 4.203894 4.621272 4.234529 5.206077 35 H 4.578042 3.788730 4.034953 5.596838 4.953075 36 H 3.411076 2.924446 5.316408 4.186483 3.782669 37 H 4.579216 4.559846 4.307565 5.532052 5.511647 38 H 3.954322 2.861500 4.877593 5.002986 4.169379 39 H 3.341717 1.079696 6.512596 3.859555 2.144148 40 H 2.146761 3.858707 8.629151 1.078828 3.401865 41 H 3.827832 2.159764 8.835657 3.390224 1.079567 42 H 3.333950 4.694947 7.038788 3.999332 5.208693 43 H 7.535473 8.248056 2.209298 8.879683 9.507946 44 H 5.385808 4.665646 8.065470 5.853651 5.179141 45 H 9.211426 9.456220 2.733669 10.577703 10.799911 46 H 7.294717 6.513610 2.654648 8.539529 7.868785 47 H 11.202617 11.072591 4.642764 12.564229 12.450088 48 H 9.708751 8.711822 4.613285 10.924127 10.030495 21 22 23 24 25 21 C 0.000000 22 C 6.781880 0.000000 23 C 4.759620 8.795188 0.000000 24 C 7.855159 2.533748 9.729515 0.000000 25 C 2.084635 7.649440 5.207788 8.081709 0.000000 26 C 8.900519 3.025367 11.030811 1.398376 9.201755 27 C 8.052399 3.762353 9.669849 1.398264 7.935014 28 C 9.968411 4.404306 12.122507 2.416857 10.064407 29 C 9.216606 4.942573 10.893494 2.416999 8.916518 30 C 10.116272 5.206018 12.065389 2.792655 9.938755 31 C 11.364350 6.610152 13.328249 4.220061 11.042177 32 H 4.769853 4.224175 4.820241 5.677189 5.909992 33 H 3.242919 3.773260 6.089872 4.616174 3.879112 34 H 2.644001 4.387417 5.190694 5.897960 4.125375 35 H 6.309574 4.835932 5.723033 4.813655 6.487179 36 H 5.975522 5.788360 4.313109 6.338855 6.421464 37 H 6.865003 4.695190 5.917649 5.338439 7.508544 38 H 3.743894 5.584170 5.054975 5.566822 3.224660 39 H 4.678048 7.180588 3.364640 7.308721 4.235753 40 H 4.573167 8.492857 2.155746 9.947022 5.805925 41 H 5.644486 9.351662 2.135851 9.735784 5.296212 42 H 1.077194 6.807136 4.887474 8.198106 3.141100 43 H 7.497736 1.076221 9.761626 2.939728 8.432810 44 H 3.125148 8.498968 5.734762 8.693098 1.076928 45 H 9.024016 2.729967 11.281779 2.155497 9.545979 46 H 7.444471 4.018684 8.760200 2.137980 7.220648 47 H 10.819085 5.065621 13.113452 3.397054 10.974033 48 H 9.563276 5.880009 11.037587 3.397274 9.043098 26 27 28 29 30 26 C 0.000000 27 C 2.408585 0.000000 28 C 1.381254 2.781870 0.000000 29 C 2.781343 1.382130 2.419786 0.000000 30 C 2.405172 2.405323 1.398551 1.397408 0.000000 31 C 3.709626 3.711030 2.447288 2.448110 1.427407 32 H 6.800001 6.112618 8.059485 7.486505 8.364532 33 H 5.688411 4.922798 6.783757 6.153906 6.989005 34 H 6.908712 6.384593 8.136311 7.695159 8.488134 35 H 6.153716 4.574827 7.079091 5.753148 6.912160 36 H 7.640004 6.268319 8.679313 7.494640 8.620317 37 H 6.507179 5.489182 7.584460 6.727375 7.684943 38 H 6.880018 5.230325 7.733252 6.304229 7.486819 39 H 8.691931 6.897967 9.567357 7.965382 9.248875 40 H 11.116949 10.186612 12.342934 11.508947 12.527695 41 H 11.112888 9.370645 12.032687 10.437731 11.730098 42 H 9.177189 8.553891 10.325561 9.774290 10.601999 43 H 2.919167 4.305094 4.251511 5.304666 5.287093 44 H 9.816341 8.404300 10.576474 9.275518 10.332265 45 H 1.080961 3.393216 2.126632 3.862223 3.379737 46 H 3.381889 1.079860 3.861612 2.143344 3.389247 47 H 2.141334 3.862173 1.080325 3.397434 2.150316 48 H 3.861747 2.142080 3.397581 1.080422 2.149162 31 32 33 34 35 31 C 0.000000 32 H 9.761311 0.000000 33 H 8.303850 3.326737 0.000000 34 H 9.855247 2.570165 1.773847 0.000000 35 H 8.148059 3.051459 4.222140 4.677798 0.000000 36 H 9.888947 2.507599 4.711173 4.520881 1.771374 37 H 8.983824 2.481266 4.887878 4.824889 1.768676 38 H 8.654740 4.021651 2.530081 3.476900 3.441647 39 H 10.392692 4.259893 4.488044 4.653422 3.440679 40 H 13.879088 4.517614 6.116818 4.700966 6.483540 41 H 12.865815 5.749060 6.554908 6.208782 5.497012 42 H 11.897010 4.686741 3.637183 2.542923 6.701569 43 H 6.621182 5.158900 4.590830 5.148211 5.893954 44 H 11.346602 6.844302 4.765470 5.173283 7.097035 45 H 4.571851 6.836857 5.878435 6.901596 6.632293 46 H 4.588446 5.535325 4.451327 5.904708 3.700818 47 H 2.665411 8.939258 7.662905 8.963234 8.101760 48 H 2.666920 8.008017 6.652725 8.242809 5.958119 36 37 38 39 40 36 H 0.000000 37 H 1.768451 0.000000 38 H 3.923849 4.785421 0.000000 39 H 3.027319 4.585799 2.403345 0.000000 40 H 5.015976 6.207713 5.972617 4.938302 0.000000 41 H 4.423693 6.190074 4.727426 2.496749 4.284272 42 H 6.211979 6.990386 4.555119 5.341143 4.210112 43 H 6.831205 5.669165 6.559048 8.232582 9.329288 44 H 7.097305 8.262912 3.743259 4.595646 6.574317 45 H 7.970122 6.742645 7.391506 9.198760 11.161482 46 H 5.417718 4.852049 4.342788 5.883191 9.424311 47 H 9.671282 8.506790 8.753182 10.621292 13.247426 48 H 7.719644 7.116813 6.407301 7.939336 11.842051 41 42 43 44 45 41 H 0.000000 42 H 6.129756 0.000000 43 H 10.390403 7.453688 0.000000 44 H 5.495431 4.153323 9.285844 0.000000 45 H 11.557092 9.179722 2.263021 10.238733 0.000000 46 H 8.351748 8.007996 4.767538 7.662061 4.279885 47 H 13.081764 11.130820 4.704186 11.494305 2.451553 48 H 10.373855 10.208998 6.321463 9.290110 4.942602 46 47 48 46 H 0.000000 47 H 4.941931 0.000000 48 H 2.477707 4.287922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892913 0.0624548 0.0604993 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.5132859212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.4734482643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000538 0.000922 0.000279 Rot= 1.000000 0.000001 -0.000015 0.000064 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3466 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3339 2928. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107035 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014729 -0.000022952 0.000120160 2 9 0.000028486 -0.000085199 0.000036387 3 9 0.000094833 0.000009514 0.000021240 4 8 -0.000032115 -0.000011315 0.000028231 5 7 0.000065168 -0.000111793 -0.000013160 6 7 -0.000087675 -0.000042403 0.000033567 7 7 -0.000018221 -0.000049664 0.000047727 8 7 0.000025756 -0.000028146 0.000042534 9 7 0.000028294 0.000032191 0.000049476 10 6 0.000036923 0.000153431 -0.000062329 11 6 0.000007885 -0.000030708 -0.000023830 12 6 0.000027920 0.000040786 0.000020677 13 6 -0.000037413 -0.000008893 0.000158852 14 6 -0.000004870 -0.000007062 -0.000015666 15 6 0.000049140 0.000071362 -0.000147741 16 6 0.000014074 0.000033854 -0.000138163 17 6 -0.000069351 -0.000062644 -0.000101012 18 6 0.000040614 0.000003585 0.000017360 19 6 0.000036208 0.000003896 -0.000004447 20 6 0.000093958 0.000014651 0.000012977 21 6 -0.000070979 0.000143795 0.000020815 22 6 -0.000023258 0.000008621 -0.000038886 23 6 -0.000167450 -0.000030949 -0.000011387 24 6 -0.000001680 -0.000001949 0.000020427 25 6 0.000003515 0.000021680 -0.000027484 26 6 -0.000016013 0.000002015 0.000004627 27 6 0.000013605 -0.000008715 -0.000028907 28 6 -0.000004120 0.000002397 0.000000554 29 6 -0.000021294 0.000004544 0.000012954 30 6 0.000045947 0.000030136 0.000044027 31 6 -0.000058585 -0.000047292 -0.000093262 32 1 -0.000091564 0.000003597 0.000045105 33 1 -0.000002005 0.000001825 0.000000922 34 1 0.000041024 -0.000004171 -0.000015166 35 1 0.000013184 0.000008946 0.000001693 36 1 0.000019204 -0.000001407 0.000010422 37 1 0.000006128 0.000001381 -0.000007300 38 1 -0.000024919 -0.000022418 -0.000012384 39 1 0.000028065 0.000032751 0.000026643 40 1 -0.000005656 0.000003116 -0.000000731 41 1 -0.000007906 -0.000000207 -0.000002715 42 1 0.000007731 -0.000051835 -0.000038465 43 1 0.000000699 -0.000015306 -0.000003752 44 1 -0.000002835 0.000001087 0.000008989 45 1 -0.000000316 0.000004671 -0.000005512 46 1 -0.000002862 0.000001867 0.000009424 47 1 0.000001376 0.000003784 -0.000005151 48 1 0.000006620 0.000005544 0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167450 RMS 0.000047151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134870 RMS 0.000029716 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.90D-06 DEPred=-2.30D-06 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.9078D-01 5.7662D-02 Trust test= 8.26D-01 RLast= 1.92D-02 DXMaxT set to 1.73D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00126 0.00370 0.00441 0.00677 0.00745 Eigenvalues --- 0.01066 0.01195 0.01317 0.01506 0.01717 Eigenvalues --- 0.01739 0.01743 0.01842 0.01894 0.02014 Eigenvalues --- 0.02067 0.02114 0.02123 0.02182 0.02190 Eigenvalues --- 0.02220 0.02225 0.02227 0.02235 0.02252 Eigenvalues --- 0.02258 0.02261 0.02285 0.02288 0.02314 Eigenvalues --- 0.02320 0.02332 0.02388 0.02441 0.02525 Eigenvalues --- 0.02581 0.02769 0.03496 0.04045 0.04816 Eigenvalues --- 0.05156 0.05512 0.05586 0.05678 0.05765 Eigenvalues --- 0.06059 0.06657 0.07820 0.09275 0.12726 Eigenvalues --- 0.15825 0.15949 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16036 0.16116 0.16472 0.16820 Eigenvalues --- 0.17704 0.18756 0.20114 0.22006 0.22406 Eigenvalues --- 0.22700 0.22955 0.23414 0.23695 0.24054 Eigenvalues --- 0.24112 0.24619 0.24875 0.24961 0.24990 Eigenvalues --- 0.24998 0.25000 0.25092 0.25201 0.27030 Eigenvalues --- 0.27531 0.28315 0.29112 0.29802 0.30558 Eigenvalues --- 0.31110 0.31424 0.32732 0.33779 0.34901 Eigenvalues --- 0.34952 0.34974 0.35089 0.35265 0.35532 Eigenvalues --- 0.35858 0.35933 0.35952 0.35997 0.36048 Eigenvalues --- 0.36066 0.36150 0.36227 0.36385 0.36464 Eigenvalues --- 0.36524 0.40203 0.41450 0.42142 0.42893 Eigenvalues --- 0.43482 0.44115 0.45391 0.46127 0.46446 Eigenvalues --- 0.47307 0.47985 0.48058 0.48150 0.48422 Eigenvalues --- 0.48711 0.48871 0.49290 0.50367 0.52771 Eigenvalues --- 0.53592 0.54205 0.56003 0.58318 0.60148 Eigenvalues --- 0.62414 0.66445 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.84159188D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64267 0.46085 0.45284 -0.26440 -0.62898 RFO-DIIS coefs: 0.23076 0.07064 0.03562 Iteration 1 RMS(Cart)= 0.00152413 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29687 0.00010 0.00005 0.00023 0.00028 3.29715 R2 3.23483 -0.00000 0.00020 -0.00011 0.00009 3.23492 R3 2.55734 0.00005 0.00010 0.00001 0.00011 2.55745 R4 2.52989 -0.00010 -0.00020 -0.00002 -0.00022 2.52967 R5 2.65468 -0.00005 0.00005 -0.00022 -0.00017 2.65451 R6 1.83604 -0.00002 0.00007 -0.00007 -0.00001 1.83604 R7 2.55105 -0.00004 0.00019 -0.00024 -0.00005 2.55100 R8 2.72943 -0.00006 0.00002 -0.00018 -0.00016 2.72927 R9 2.53211 0.00005 0.00006 0.00009 0.00015 2.53225 R10 2.44525 -0.00009 -0.00015 -0.00001 -0.00016 2.44509 R11 2.59851 0.00001 -0.00007 0.00006 -0.00001 2.59850 R12 2.49547 0.00001 -0.00001 0.00002 0.00001 2.49547 R13 2.49350 -0.00004 -0.00007 -0.00010 -0.00017 2.49333 R14 2.55403 0.00001 -0.00013 0.00010 -0.00003 2.55400 R15 2.19047 0.00001 -0.00006 0.00004 -0.00002 2.19046 R16 2.93623 -0.00001 0.00025 -0.00012 0.00013 2.93636 R17 2.91674 0.00001 0.00009 -0.00013 -0.00004 2.91670 R18 2.88439 0.00000 -0.00005 0.00013 0.00008 2.88447 R19 2.88383 0.00000 0.00009 -0.00005 0.00004 2.88386 R20 2.83410 -0.00002 0.00004 -0.00006 -0.00002 2.83408 R21 2.06133 0.00009 0.00007 0.00003 0.00010 2.06144 R22 2.05732 -0.00000 0.00004 -0.00001 0.00002 2.05734 R23 2.05179 -0.00003 0.00005 -0.00010 -0.00005 2.05174 R24 2.62616 -0.00009 -0.00002 -0.00005 -0.00007 2.62609 R25 2.63048 0.00005 -0.00010 0.00016 0.00006 2.63054 R26 2.05390 0.00001 -0.00007 0.00006 -0.00001 2.05390 R27 2.05755 -0.00002 0.00003 -0.00007 -0.00003 2.05752 R28 2.05701 0.00000 0.00001 -0.00002 -0.00000 2.05701 R29 2.60807 -0.00000 -0.00001 -0.00002 -0.00003 2.60804 R30 2.62291 -0.00005 0.00001 -0.00008 -0.00007 2.62284 R31 2.04033 0.00001 0.00002 -0.00001 0.00001 2.04034 R32 2.58593 -0.00001 -0.00001 -0.00002 -0.00003 2.58590 R33 2.77137 -0.00001 0.00003 -0.00002 0.00001 2.77138 R34 2.61438 0.00000 0.00004 0.00001 0.00005 2.61443 R35 2.03869 0.00000 -0.00002 0.00002 0.00001 2.03870 R36 2.61190 0.00004 -0.00003 0.00007 0.00004 2.61194 R37 2.04009 0.00000 -0.00000 0.00002 0.00002 2.04010 R38 2.03560 -0.00002 0.00005 -0.00006 -0.00001 2.03559 R39 2.03376 -0.00000 -0.00001 0.00001 0.00000 2.03377 R40 2.64255 -0.00001 -0.00009 0.00005 -0.00004 2.64250 R41 2.64234 0.00001 -0.00004 0.00009 0.00005 2.64238 R42 2.03510 -0.00000 0.00005 -0.00006 -0.00001 2.03509 R43 2.61019 0.00001 -0.00003 0.00001 -0.00002 2.61017 R44 2.04272 -0.00001 0.00008 -0.00006 0.00002 2.04274 R45 2.61185 -0.00001 0.00000 -0.00005 -0.00004 2.61180 R46 2.04064 -0.00000 0.00004 -0.00004 -0.00001 2.04063 R47 2.64288 0.00000 -0.00004 0.00005 0.00001 2.64289 R48 2.04152 -0.00000 0.00003 -0.00001 0.00001 2.04153 R49 2.64072 0.00000 -0.00008 0.00007 -0.00001 2.64071 R50 2.04170 -0.00000 0.00003 -0.00001 0.00002 2.04172 R51 2.69741 -0.00001 0.00009 -0.00010 -0.00001 2.69740 A1 1.55901 -0.00003 0.00002 -0.00012 -0.00010 1.55891 A2 1.86651 -0.00001 0.00068 -0.00072 -0.00004 1.86647 A3 2.09256 -0.00004 0.00012 -0.00022 -0.00011 2.09245 A4 1.91189 -0.00003 -0.00021 0.00017 -0.00004 1.91185 A5 2.26922 0.00007 0.00009 0.00011 0.00020 2.26941 A6 1.95509 0.00002 0.00022 -0.00012 0.00011 1.95520 A7 1.78924 0.00003 0.00042 -0.00044 -0.00002 1.78923 A8 1.79068 -0.00000 0.00056 -0.00054 0.00002 1.79070 A9 1.87163 0.00008 0.00022 -0.00014 0.00009 1.87172 A10 1.89712 -0.00002 0.00019 -0.00008 0.00011 1.89722 A11 1.93005 -0.00004 -0.00001 -0.00002 -0.00002 1.93003 A12 1.92144 -0.00008 -0.00009 -0.00014 -0.00023 1.92121 A13 1.91110 -0.00008 -0.00007 -0.00015 -0.00021 1.91089 A14 1.93158 0.00013 -0.00024 0.00050 0.00026 1.93184 A15 1.93694 0.00006 -0.00001 0.00001 -0.00000 1.93693 A16 1.94674 -0.00002 -0.00004 -0.00010 -0.00014 1.94660 A17 1.85457 -0.00004 0.00018 -0.00024 -0.00006 1.85450 A18 1.92229 -0.00003 0.00008 -0.00014 -0.00006 1.92224 A19 1.91618 0.00001 -0.00001 0.00017 0.00016 1.91634 A20 1.88516 0.00003 -0.00021 0.00032 0.00011 1.88526 A21 1.92942 0.00002 0.00023 -0.00015 0.00008 1.92951 A22 1.90289 -0.00002 0.00013 -0.00013 0.00001 1.90289 A23 1.88122 0.00002 -0.00010 0.00023 0.00013 1.88135 A24 1.88799 -0.00001 -0.00029 0.00025 -0.00004 1.88795 A25 1.95373 -0.00001 -0.00004 -0.00011 -0.00014 1.95358 A26 1.90812 -0.00001 0.00007 -0.00010 -0.00004 1.90808 A27 2.13969 0.00008 0.00007 0.00022 0.00029 2.13998 A28 2.10991 -0.00007 -0.00011 -0.00013 -0.00024 2.10966 A29 2.03358 -0.00001 0.00004 -0.00009 -0.00005 2.03354 A30 1.91332 -0.00001 -0.00034 0.00018 -0.00016 1.91316 A31 1.93024 0.00000 0.00011 -0.00009 0.00002 1.93025 A32 1.92268 0.00000 0.00008 -0.00007 0.00001 1.92269 A33 1.90259 0.00001 0.00010 0.00000 0.00010 1.90269 A34 1.89869 0.00000 0.00003 -0.00002 0.00001 1.89869 A35 1.89586 -0.00000 0.00002 0.00000 0.00003 1.89589 A36 1.98664 0.00000 -0.00013 0.00010 -0.00003 1.98661 A37 2.11848 0.00002 0.00012 -0.00001 0.00011 2.11859 A38 2.17803 -0.00003 0.00001 -0.00009 -0.00008 2.17795 A39 2.07513 -0.00001 0.00001 0.00007 0.00008 2.07521 A40 2.04793 -0.00001 0.00005 -0.00012 -0.00007 2.04786 A41 2.16009 0.00001 -0.00006 0.00005 -0.00000 2.16008 A42 2.12902 0.00001 -0.00002 0.00006 0.00004 2.12905 A43 2.05723 -0.00004 -0.00020 -0.00006 -0.00026 2.05697 A44 2.09691 0.00004 0.00022 0.00000 0.00022 2.09714 A45 1.99973 -0.00001 -0.00006 0.00001 -0.00005 1.99968 A46 2.07277 -0.00002 -0.00018 0.00012 -0.00006 2.07271 A47 2.21067 0.00002 0.00024 -0.00013 0.00011 2.21078 A48 2.04450 0.00002 0.00008 0.00003 0.00011 2.04460 A49 2.11430 -0.00000 0.00003 -0.00003 -0.00000 2.11430 A50 2.12438 -0.00001 -0.00011 0.00000 -0.00010 2.12428 A51 2.06792 0.00000 0.00007 -0.00002 0.00005 2.06797 A52 2.12323 0.00001 0.00008 -0.00001 0.00007 2.12330 A53 2.09204 -0.00001 -0.00015 0.00003 -0.00012 2.09192 A54 1.92728 0.00002 -0.00021 0.00022 0.00001 1.92729 A55 2.14101 -0.00005 0.00023 -0.00032 -0.00009 2.14092 A56 2.21488 0.00003 -0.00003 0.00010 0.00008 2.21496 A57 1.92429 0.00002 -0.00006 0.00013 0.00007 1.92436 A58 2.10892 -0.00001 0.00013 -0.00011 0.00002 2.10893 A59 2.24997 -0.00001 -0.00007 -0.00001 -0.00009 2.24988 A60 2.06773 0.00002 0.00004 0.00002 0.00007 2.06780 A61 2.08419 0.00002 0.00007 0.00001 0.00008 2.08426 A62 2.13126 -0.00003 -0.00011 -0.00003 -0.00015 2.13112 A63 2.12602 0.00002 0.00019 -0.00013 0.00006 2.12608 A64 2.08174 -0.00002 -0.00017 0.00010 -0.00007 2.08167 A65 2.07542 0.00000 -0.00002 0.00003 0.00002 2.07544 A66 2.00544 -0.00002 -0.00057 0.00059 0.00002 2.00546 A67 2.12269 0.00001 0.00029 -0.00031 -0.00002 2.12267 A68 2.15504 0.00000 0.00028 -0.00028 -0.00000 2.15504 A69 2.10831 -0.00000 0.00000 -0.00001 -0.00001 2.10830 A70 2.09847 0.00000 -0.00006 0.00004 -0.00001 2.09845 A71 2.07637 0.00000 0.00005 -0.00003 0.00002 2.07639 A72 2.10755 0.00000 -0.00008 0.00002 -0.00005 2.10750 A73 2.07152 -0.00001 -0.00018 0.00008 -0.00009 2.07143 A74 2.10411 0.00001 0.00025 -0.00011 0.00015 2.10426 A75 2.09120 0.00000 0.00012 -0.00008 0.00004 2.09124 A76 2.10143 0.00000 0.00009 -0.00003 0.00005 2.10148 A77 2.09055 -0.00001 -0.00021 0.00012 -0.00009 2.09045 A78 2.09175 0.00001 0.00018 -0.00010 0.00008 2.09183 A79 2.10122 0.00000 0.00003 -0.00001 0.00002 2.10125 A80 2.09021 -0.00001 -0.00021 0.00011 -0.00010 2.09011 A81 2.09213 -0.00001 -0.00021 0.00014 -0.00007 2.09206 A82 2.09425 0.00002 0.00010 -0.00008 0.00002 2.09426 A83 2.09681 -0.00001 0.00012 -0.00006 0.00006 2.09686 A84 3.14220 -0.00011 -0.00082 -0.00078 -0.00160 3.14060 A85 3.14256 -0.00006 -0.00069 -0.00006 -0.00075 3.14181 D1 0.00520 0.00001 0.00023 -0.00010 0.00014 0.00534 D2 -3.12742 0.00000 0.00042 -0.00019 0.00023 -3.12719 D3 -0.00500 -0.00001 -0.00003 -0.00007 -0.00010 -0.00510 D4 3.13367 0.00000 -0.00013 0.00022 0.00009 3.13376 D5 -2.87195 -0.00002 0.00078 -0.00063 0.00015 -2.87181 D6 -0.79516 -0.00008 0.00090 -0.00092 -0.00002 -0.79517 D7 1.32857 0.00005 0.00072 -0.00036 0.00036 1.32893 D8 3.02384 0.00002 0.00014 0.00033 0.00047 3.02431 D9 0.01571 0.00001 0.00017 -0.00009 0.00008 0.01579 D10 -1.01539 -0.00000 0.00061 -0.00072 -0.00010 -1.01550 D11 1.05789 -0.00001 0.00048 -0.00058 -0.00009 1.05780 D12 3.12739 -0.00002 0.00058 -0.00064 -0.00006 3.12733 D13 1.96172 0.00001 0.00055 -0.00020 0.00035 1.96207 D14 -2.24818 0.00000 0.00042 -0.00006 0.00036 -2.24782 D15 -0.17868 -0.00000 0.00051 -0.00012 0.00039 -0.17829 D16 -0.02227 -0.00001 -0.00018 0.00009 -0.00009 -0.02236 D17 3.12487 -0.00002 0.00044 -0.00069 -0.00025 3.12462 D18 -3.01266 -0.00002 -0.00014 -0.00036 -0.00050 -3.01316 D19 0.13449 -0.00003 0.00048 -0.00114 -0.00066 0.13383 D20 -0.00382 -0.00001 -0.00037 0.00024 -0.00013 -0.00395 D21 3.12844 -0.00000 -0.00056 0.00033 -0.00023 3.12822 D22 -0.00019 0.00000 0.00035 -0.00030 0.00005 -0.00013 D23 -3.13601 0.00000 0.00020 -0.00007 0.00013 -3.13588 D24 -0.00458 -0.00000 -0.00011 0.00006 -0.00005 -0.00464 D25 3.13136 -0.00000 -0.00016 0.00015 -0.00000 3.13136 D26 0.01797 0.00001 0.00011 -0.00006 0.00005 0.01802 D27 -3.12948 0.00002 -0.00054 0.00076 0.00022 -3.12925 D28 -0.00818 -0.00000 0.00000 -0.00000 0.00000 -0.00818 D29 3.13917 -0.00000 0.00005 -0.00010 -0.00005 3.13912 D30 -0.90899 0.00003 0.00106 0.00010 0.00117 -0.90782 D31 1.24152 0.00001 0.00114 -0.00015 0.00099 1.24251 D32 -2.99132 0.00001 0.00097 0.00004 0.00101 -2.99031 D33 -2.97004 0.00005 0.00076 0.00035 0.00111 -2.96893 D34 -0.81954 0.00003 0.00084 0.00010 0.00094 -0.81860 D35 1.23081 0.00003 0.00067 0.00029 0.00096 1.23177 D36 1.18581 -0.00002 0.00115 -0.00008 0.00107 1.18689 D37 -2.94687 -0.00004 0.00123 -0.00033 0.00090 -2.94597 D38 -0.89652 -0.00004 0.00106 -0.00014 0.00092 -0.89560 D39 1.28874 -0.00003 0.00034 -0.00007 0.00027 1.28902 D40 -0.79357 -0.00001 0.00022 0.00002 0.00024 -0.79333 D41 -2.89696 0.00000 0.00035 0.00005 0.00040 -2.89656 D42 -2.94917 0.00002 0.00067 -0.00036 0.00031 -2.94886 D43 1.25170 0.00003 0.00055 -0.00027 0.00028 1.25198 D44 -0.85169 0.00005 0.00068 -0.00024 0.00044 -0.85125 D45 -0.83404 -0.00005 0.00038 -0.00031 0.00007 -0.83398 D46 -2.91636 -0.00003 0.00025 -0.00022 0.00003 -2.91633 D47 1.26344 -0.00001 0.00038 -0.00019 0.00019 1.26363 D48 -3.03096 -0.00006 -0.00095 -0.00058 -0.00153 -3.03250 D49 0.11151 -0.00003 -0.00101 0.00011 -0.00090 0.11061 D50 1.19355 -0.00009 -0.00118 -0.00032 -0.00150 1.19205 D51 -1.94716 -0.00006 -0.00124 0.00037 -0.00086 -1.94802 D52 -0.92769 -0.00003 -0.00088 -0.00036 -0.00124 -0.92893 D53 2.21479 0.00001 -0.00093 0.00033 -0.00061 2.21418 D54 1.12850 0.00000 0.00008 0.00007 0.00015 1.12865 D55 -0.96986 -0.00000 0.00011 0.00001 0.00012 -0.96974 D56 -3.06588 -0.00000 -0.00004 0.00011 0.00007 -3.06582 D57 -1.03600 0.00001 0.00007 0.00030 0.00037 -1.03563 D58 -3.13436 0.00001 0.00010 0.00023 0.00033 -3.13402 D59 1.05280 0.00001 -0.00005 0.00034 0.00028 1.05309 D60 -3.10969 -0.00001 0.00029 -0.00012 0.00017 -3.10952 D61 1.07514 -0.00001 0.00031 -0.00018 0.00013 1.07527 D62 -1.02089 -0.00002 0.00016 -0.00008 0.00009 -1.02080 D63 1.85651 -0.00003 -0.00110 0.00006 -0.00104 1.85547 D64 -1.27509 -0.00004 -0.00089 -0.00004 -0.00094 -1.27603 D65 -2.26786 0.00000 -0.00108 -0.00010 -0.00118 -2.26904 D66 0.88372 -0.00000 -0.00087 -0.00021 -0.00108 0.88264 D67 -0.17529 0.00001 -0.00117 0.00022 -0.00095 -0.17624 D68 2.97630 0.00001 -0.00096 0.00011 -0.00085 2.97545 D69 0.00664 -0.00003 -0.00028 0.00024 -0.00004 0.00659 D70 3.13972 0.00001 -0.00002 0.00036 0.00034 3.14006 D71 -3.13580 -0.00006 -0.00023 -0.00043 -0.00065 -3.13645 D72 -0.00272 -0.00002 0.00003 -0.00030 -0.00027 -0.00299 D73 3.14148 -0.00001 0.00002 -0.00039 -0.00037 3.14111 D74 0.00722 -0.00003 0.00001 -0.00068 -0.00067 0.00655 D75 0.00072 0.00002 -0.00003 0.00026 0.00023 0.00095 D76 -3.13354 0.00000 -0.00005 -0.00003 -0.00007 -3.13361 D77 3.13574 0.00005 0.00021 0.00031 0.00052 3.13626 D78 -0.00242 0.00004 0.00022 0.00020 0.00042 -0.00200 D79 0.00253 0.00001 -0.00004 0.00018 0.00015 0.00268 D80 -3.13563 -0.00000 -0.00003 0.00008 0.00005 -3.13558 D81 0.00130 -0.00001 0.00004 -0.00011 -0.00007 0.00124 D82 -3.14088 -0.00001 -0.00011 -0.00002 -0.00014 -3.14102 D83 3.13539 0.00001 0.00006 0.00018 0.00024 3.13563 D84 -0.00679 0.00001 -0.00010 0.00027 0.00017 -0.00662 D85 0.00408 0.00000 -0.00017 0.00022 0.00005 0.00413 D86 -3.13428 -0.00001 -0.00006 -0.00011 -0.00016 -3.13444 D87 3.13938 0.00000 -0.00001 -0.00003 -0.00003 3.13934 D88 0.00101 -0.00001 0.00010 -0.00035 -0.00025 0.00076 D89 -3.02517 -0.00002 0.00003 -0.00092 -0.00089 -3.02606 D90 0.11666 -0.00002 0.00021 -0.00099 -0.00078 0.11587 D91 0.12296 -0.00002 -0.00013 -0.00066 -0.00080 0.12216 D92 -3.01840 -0.00002 0.00004 -0.00074 -0.00070 -3.01910 D93 3.14154 -0.00000 0.00011 -0.00018 -0.00007 3.14147 D94 -0.00031 0.00001 0.00005 -0.00001 0.00004 -0.00028 D95 -0.00351 0.00001 0.00010 -0.00007 0.00003 -0.00348 D96 3.13783 0.00002 0.00004 0.00009 0.00013 3.13796 D97 3.13981 0.00000 -0.00011 0.00014 0.00003 3.13985 D98 -0.00152 -0.00000 -0.00005 -0.00002 -0.00007 -0.00159 D99 -0.00120 0.00000 0.00004 0.00006 0.00010 -0.00110 D100 3.14065 -0.00000 0.00010 -0.00010 -0.00000 3.14065 D101 -3.13708 -0.00000 0.00012 -0.00004 0.00008 -3.13700 D102 0.01381 -0.00000 0.00016 -0.00014 0.00002 0.01383 D103 0.00428 0.00000 -0.00006 0.00004 -0.00002 0.00426 D104 -3.12801 -0.00000 -0.00002 -0.00006 -0.00008 -3.12810 D105 3.13809 -0.00000 -0.00014 0.00005 -0.00008 3.13801 D106 -0.00135 0.00000 -0.00009 0.00005 -0.00005 -0.00140 D107 -0.00327 -0.00000 0.00004 -0.00002 0.00002 -0.00326 D108 3.14047 0.00000 0.00008 -0.00003 0.00005 3.14052 D109 -0.00250 -0.00000 0.00004 -0.00003 0.00001 -0.00249 D110 -3.13954 -0.00000 0.00001 -0.00003 -0.00002 -3.13956 D111 3.12991 0.00000 -0.00000 0.00007 0.00007 3.12998 D112 -0.00713 0.00000 -0.00003 0.00007 0.00004 -0.00709 D113 0.00050 0.00000 0.00001 -0.00000 0.00000 0.00051 D114 -3.13997 -0.00000 0.00003 -0.00004 -0.00001 -3.13998 D115 3.13991 0.00000 -0.00004 0.00000 -0.00003 3.13988 D116 -0.00057 -0.00000 -0.00002 -0.00003 -0.00005 -0.00061 D117 -0.00033 0.00000 0.00001 0.00000 0.00001 -0.00033 D118 -3.13993 0.00000 -0.00003 0.00003 0.00001 -3.13992 D119 3.13674 0.00000 0.00003 0.00001 0.00004 3.13678 D120 -0.00286 0.00000 0.00000 0.00004 0.00004 -0.00282 D121 0.00133 -0.00000 -0.00003 0.00001 -0.00002 0.00131 D122 3.14092 -0.00000 0.00000 -0.00002 -0.00001 3.14090 D123 -3.14137 0.00000 -0.00005 0.00005 -0.00000 -3.14138 D124 -0.00178 -0.00000 -0.00002 0.00002 -0.00000 -0.00178 Item Value Threshold Converged? Maximum Force 0.000135 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.007454 0.000006 NO RMS Displacement 0.001524 0.000004 NO Predicted change in Energy=-7.844125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735868 -1.591938 2.605815 2 9 0 -3.553482 -0.916066 1.744854 3 9 0 -6.930469 -0.946012 -1.485877 4 8 0 -0.781315 0.291254 -1.227482 5 7 0 -2.159659 1.985944 0.792730 6 7 0 1.557153 -1.053596 0.244067 7 7 0 -1.949700 2.720219 -0.320408 8 7 0 -3.766977 3.464783 0.782642 9 7 0 8.634316 0.822990 -1.738287 10 6 0 -1.499244 -0.195636 -0.122623 11 6 0 -0.867894 -1.559453 0.272166 12 6 0 -1.359433 0.809419 1.040376 13 6 0 -2.967856 -0.400243 -0.484841 14 6 0 -0.774242 -2.488088 -0.935214 15 6 0 0.485953 -1.380414 0.892034 16 6 0 -3.928849 -0.753351 0.454832 17 6 0 -3.409469 -0.239815 -1.795172 18 6 0 2.648608 -0.945235 1.073397 19 6 0 -5.262458 -0.942597 0.154191 20 6 0 -4.738985 -0.420607 -2.150272 21 6 0 -3.252953 2.433435 1.425256 22 6 0 2.388451 -1.199638 2.392533 23 6 0 -5.643090 -0.768922 -1.164529 24 6 0 3.942493 -0.573215 0.491814 25 6 0 -2.938499 3.594441 -0.277274 26 6 0 5.118877 -0.576755 1.247791 27 6 0 4.005679 -0.203802 -0.855314 28 6 0 6.325556 -0.217301 0.679856 29 6 0 5.208162 0.156472 -1.433635 30 6 0 6.377089 0.152594 -0.667914 31 6 0 7.622447 0.522762 -1.259132 32 1 0 -1.527930 -1.995459 1.023323 33 1 0 -0.312995 1.100808 1.113358 34 1 0 -1.680390 0.382834 1.985802 35 1 0 -0.090768 -2.066521 -1.667636 36 1 0 -1.752313 -2.617266 -1.395818 37 1 0 -0.402154 -3.464350 -0.629693 38 1 0 -1.003597 1.232836 -1.316922 39 1 0 -2.679384 0.027132 -2.544484 40 1 0 -5.974135 -1.211309 0.919168 41 1 0 -5.075589 -0.295297 -3.168349 42 1 0 -3.623076 1.987018 2.333034 43 1 0 3.062414 -1.175757 3.231258 44 1 0 -3.057343 4.350284 -1.035127 45 1 0 5.096639 -0.870697 2.287792 46 1 0 3.095172 -0.203340 -1.435885 47 1 0 7.230888 -0.224079 1.269302 48 1 0 5.250081 0.442348 -2.474719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426803 0.000000 3 F 8.713890 4.673602 0.000000 4 O 4.532375 4.239967 6.277713 0.000000 5 N 4.946979 3.357223 6.045580 2.975410 0.000000 6 N 2.557768 5.328215 8.662794 3.072867 4.832653 7 N 5.862573 4.478839 6.293459 2.843902 1.349933 8 N 7.012133 4.490353 5.882939 4.798548 2.184156 9 N 9.332126 12.794492 15.667023 9.444458 11.147575 10 C 3.793383 2.868168 5.649755 1.404705 2.456280 11 C 2.831788 3.129719 6.342069 2.383602 3.809132 12 C 3.550690 2.878792 6.363955 2.397059 1.444265 13 C 4.968890 2.362324 4.123376 2.410528 2.824759 14 C 3.952518 4.168716 6.370271 2.794676 4.992207 15 C 1.744776 4.154510 7.800415 2.982078 4.282696 16 C 5.204762 1.353342 3.579551 3.718649 3.278406 17 C 6.195219 3.606916 3.604416 2.740711 3.635005 18 C 2.534778 6.238399 9.915068 4.311301 5.638263 19 C 6.512451 2.334847 2.339250 4.848923 4.314098 20 C 7.346182 4.101573 2.349483 4.125704 4.594090 21 C 5.788613 3.378108 5.780958 4.211288 1.340010 22 C 1.711847 5.983851 10.096963 5.037329 5.778634 23 C 7.455465 3.585056 1.338644 4.976424 4.853292 24 C 3.973568 7.607714 11.057646 5.100750 6.623905 25 C 6.979377 4.981153 6.165408 4.058002 2.082970 26 C 4.699531 8.693216 12.361068 6.456987 7.729915 27 C 4.959637 8.025529 10.979427 4.826894 6.747032 28 C 6.069889 9.960818 13.451528 7.375919 8.767320 29 C 6.274990 9.381873 12.188705 5.994539 7.911287 30 C 6.751597 10.275200 13.377858 7.181580 8.852724 31 C 8.175251 11.661713 14.628604 8.407010 10.101516 32 H 2.791396 2.405942 6.048541 3.294331 4.037800 33 H 3.252449 3.868763 7.398409 2.520760 2.072785 34 H 3.181579 2.292089 6.432862 3.337951 2.055014 35 H 4.378463 4.995901 6.933259 2.495935 5.172638 36 H 4.822386 4.000265 5.441921 3.070938 5.113239 37 H 3.907625 4.697137 7.049395 3.821738 5.900663 38 H 5.137407 4.527048 6.316940 0.971588 2.520770 39 H 6.388342 4.477957 4.487692 2.325278 3.904364 40 H 6.929199 2.574584 2.601768 5.816458 4.978819 41 H 8.294292 5.180900 2.587415 4.748873 5.421887 42 H 5.646568 2.962887 5.841711 4.860915 2.124647 43 H 2.444832 6.785788 11.052685 6.066855 6.573646 44 H 7.934413 5.975692 6.576856 4.657577 3.120417 45 H 4.431438 8.667262 12.605457 6.946771 7.940370 46 H 4.881583 7.404707 10.053234 3.913465 6.113341 47 H 6.770716 10.817007 14.444938 8.408026 9.658867 48 H 7.094242 9.856613 12.299233 6.160858 8.243978 6 7 8 9 10 6 N 0.000000 7 N 5.182503 0.000000 8 N 7.003726 2.252463 0.000000 9 N 7.585350 10.845794 12.927731 0.000000 10 C 3.195641 2.957067 4.400090 10.311984 0.000000 11 C 2.477405 4.453880 5.823077 10.000498 1.553853 12 C 3.551255 2.418947 3.593558 10.372858 1.543454 13 C 4.629675 3.286483 4.145303 11.733620 1.526398 14 C 2.980583 5.374584 6.880710 10.006455 2.537965 15 C 1.293887 4.921139 6.447892 8.841347 2.524724 16 C 5.498253 4.072312 4.233949 12.850204 2.558805 17 C 5.430292 3.614921 4.527359 12.090722 2.539357 18 C 1.375065 6.043400 7.790541 6.845502 4.381442 19 C 6.821107 4.961435 4.696426 14.135739 3.846604 20 C 6.765714 4.581845 4.964176 13.437315 3.828563 21 C 6.057368 2.197284 1.319414 12.405995 3.519011 22 C 2.308309 6.445532 7.889099 7.756644 4.737953 23 C 7.342254 5.150513 5.023499 14.377334 4.311113 24 C 2.445811 6.798850 8.707809 5.379214 5.489317 25 C 6.487445 1.320548 1.351521 11.989393 4.057100 26 C 3.731047 7.955756 9.772860 4.820194 6.769254 27 C 2.815327 6.656017 8.749606 4.822678 5.553474 28 C 4.860758 8.837953 10.743720 3.501428 7.865871 29 C 4.196285 7.684208 9.818855 3.503654 6.843392 30 C 5.051572 8.720600 10.769251 2.586543 7.902861 31 C 6.444555 9.865901 11.939150 1.159140 9.220248 32 H 3.318447 4.921496 5.906395 10.901440 2.133864 33 H 2.982378 2.712376 4.198541 9.394862 2.148395 34 H 3.946981 3.294617 3.911502 10.975233 2.193832 35 H 2.719608 5.308816 7.079103 9.191374 2.805544 36 H 4.010842 5.448322 6.767266 10.946904 2.747610 37 H 3.227085 6.382747 7.831323 10.063204 3.484998 38 H 3.771193 2.024959 4.126261 9.655822 1.926797 39 H 5.185772 3.568147 4.906126 11.370275 2.703288 40 H 7.563130 5.761036 5.172622 14.986904 4.705483 41 H 7.497524 5.193774 5.609011 13.829575 4.698577 42 H 6.359551 3.221572 2.146675 12.968202 3.912147 43 H 3.347244 7.274218 8.612254 7.729001 5.746118 44 H 7.220238 2.096379 2.142890 12.232380 4.891393 45 H 4.091237 8.327561 9.981260 5.620770 7.054890 46 H 2.431188 5.936516 8.091111 5.641536 4.778427 47 H 5.824987 9.771349 11.610236 3.480166 8.840445 48 H 4.823625 7.852808 10.052505 3.484289 7.175846 11 12 13 14 15 11 C 0.000000 12 C 2.538368 0.000000 13 C 2.515288 2.525192 0.000000 14 C 1.526073 3.888310 3.061678 0.000000 15 C 1.499730 2.867546 3.845168 2.480699 0.000000 16 C 3.170586 3.063823 1.389668 3.859156 4.480494 17 C 3.531988 3.652926 1.392022 3.569129 4.867890 18 C 3.658554 4.375419 5.854040 4.258029 2.213447 19 C 4.439214 4.369038 2.442889 4.870259 5.812084 20 C 4.706434 4.807761 2.431248 4.633576 6.121832 21 C 4.791793 2.524079 3.429210 5.994765 5.367418 22 C 3.902461 4.462205 6.132564 4.768295 2.429748 23 C 5.048915 5.069762 2.784740 5.168539 6.493731 24 C 4.915357 5.506634 6.981168 5.286846 3.572033 25 C 5.581391 3.462080 4.000181 6.489534 6.151693 26 C 6.144832 6.628197 8.272147 6.568680 4.715550 27 C 5.182732 5.779679 6.986132 5.298301 4.101965 28 C 7.328936 7.761648 9.367897 7.627061 5.958088 29 C 6.540077 7.048430 8.249692 6.559823 5.483613 30 C 7.503641 7.950059 9.363073 7.627987 6.284030 31 C 8.875042 9.275994 10.658611 8.926059 7.692798 32 H 1.090865 2.809986 2.625388 2.155597 2.109797 33 H 2.844733 1.088699 3.443208 4.158073 2.616059 34 H 2.714623 1.085734 2.893935 4.194715 2.999735 35 H 2.150320 4.148960 3.528898 1.086875 2.712059 36 H 2.164102 4.222744 2.687492 1.088790 3.431312 37 H 2.158447 4.687282 3.999070 1.088522 2.728952 38 H 3.215664 2.421312 2.686563 3.747476 3.731932 39 H 3.705708 3.899418 2.123204 3.541983 4.879570 40 H 5.158829 5.039197 3.415667 5.666373 6.462357 41 H 5.580317 5.722200 3.413907 5.319474 6.971007 42 H 4.941221 2.860382 3.750833 6.230880 5.504561 43 H 4.934649 5.319174 7.125656 5.813917 3.485972 44 H 6.436435 4.441659 4.783130 7.210122 7.007838 45 H 6.333465 6.786730 8.540779 6.889918 4.844211 46 H 4.523535 5.196253 6.140323 4.521405 3.689544 47 H 8.268481 8.655296 10.349997 8.606262 6.853729 48 H 6.998729 7.495086 8.497298 6.873864 6.111825 16 17 18 19 20 16 C 0.000000 17 C 2.365585 0.000000 18 C 6.609265 6.739926 0.000000 19 C 1.380113 2.779836 7.964289 0.000000 20 C 2.748382 1.387946 8.077363 2.420134 0.000000 21 C 3.399142 4.188307 6.809378 4.129323 4.810223 22 C 6.622850 7.216233 1.368401 7.975754 8.487892 23 C 2.358219 2.380489 8.590207 1.383498 1.382179 24 C 7.873490 7.706673 1.466553 9.218544 9.075900 25 C 4.518857 4.150584 7.324529 5.115825 4.782309 26 C 9.084124 9.061227 2.503681 10.445186 10.428262 27 C 8.060721 7.474561 2.472102 9.352181 8.842684 28 C 10.270872 10.044749 3.768914 11.622583 11.422566 29 C 9.374383 8.634310 3.748371 10.647207 9.989610 30 C 10.406423 9.859077 4.258986 11.719827 11.229115 31 C 11.747279 11.071225 5.686368 13.044751 12.429363 32 H 2.762322 3.816594 4.306849 3.976255 4.781499 33 H 4.116548 4.454769 3.599858 5.439916 5.705731 34 H 2.947941 4.203947 4.619142 4.235892 5.206498 35 H 4.578226 3.790369 4.034194 5.597199 4.954582 36 H 3.411216 2.925393 5.316090 4.186665 3.783480 37 H 4.578568 4.560692 4.307390 5.531389 5.512225 38 H 3.954889 2.861056 4.878136 5.003456 4.169109 39 H 3.341588 1.079701 6.513221 3.859468 2.144255 40 H 2.146748 3.858621 8.628225 1.078833 3.401804 41 H 3.827827 2.159780 8.836178 3.390160 1.079577 42 H 3.336281 4.695370 7.036960 4.002197 5.209793 43 H 7.534237 8.247803 2.209239 8.878412 9.507520 44 H 5.387634 4.665905 8.065126 5.855903 5.180045 45 H 9.210480 9.456346 2.733710 10.576781 10.799930 46 H 7.294806 6.514658 2.654491 8.539603 7.869661 47 H 11.201930 11.072870 4.642816 12.563576 12.450300 48 H 9.709002 8.712918 4.613261 10.924409 10.031520 21 22 23 24 25 21 C 0.000000 22 C 6.779401 0.000000 23 C 4.761810 8.794536 0.000000 24 C 7.854025 2.533808 9.729604 0.000000 25 C 2.084569 7.647710 5.209700 8.081393 0.000000 26 C 8.898329 3.025498 11.030691 1.398353 9.200326 27 C 8.052562 3.762396 9.670250 1.398289 7.936145 28 C 9.966436 4.404434 12.122481 2.416821 10.063209 29 C 9.216739 4.942607 10.893964 2.416964 8.917672 30 C 10.115399 5.206160 12.065676 2.792673 9.938767 31 C 11.363579 6.610297 13.328611 4.220075 11.042320 32 H 4.769943 4.224466 4.819298 5.677219 5.910012 33 H 3.242919 3.771757 6.090532 4.614959 3.878832 34 H 2.644263 4.384646 5.191736 5.896003 4.125381 35 H 6.309912 4.835596 5.724086 4.812524 6.487617 36 H 5.976617 5.788540 4.313701 6.338147 6.422109 37 H 6.865401 4.695769 5.917668 5.337827 7.508913 38 H 3.744406 5.584172 5.055211 5.567509 3.225197 39 H 4.677404 7.180672 3.364749 7.309499 4.234746 40 H 4.576583 8.491395 2.155712 9.946321 5.808768 41 H 5.645280 9.351638 2.135806 9.736521 5.296747 42 H 1.077190 6.804174 4.889644 8.196507 3.141044 43 H 7.494782 1.076223 9.760854 2.939753 8.430631 44 H 3.125070 8.497480 5.736646 8.693106 1.076923 45 H 9.020916 2.730101 11.281430 2.155478 9.543609 46 H 7.445629 4.018563 8.760750 2.137939 7.222929 47 H 10.816544 5.065823 13.113341 3.397047 10.972212 48 H 9.564299 5.880067 11.038340 3.397274 9.045291 26 27 28 29 30 26 C 0.000000 27 C 2.408600 0.000000 28 C 1.381243 2.781862 0.000000 29 C 2.781302 1.382106 2.419736 0.000000 30 C 2.405198 2.405352 1.398557 1.397403 0.000000 31 C 3.709645 3.711061 2.447303 2.448140 1.427403 32 H 6.800231 6.112295 8.059594 7.486146 8.364433 33 H 5.686609 4.922258 6.782012 6.153220 6.987793 34 H 6.906193 6.383374 8.133930 7.693889 8.486353 35 H 6.153009 4.572796 7.078103 5.751096 6.910650 36 H 7.639738 6.266691 8.678722 7.492880 8.619115 37 H 6.507299 5.487356 7.584216 6.725498 7.683872 38 H 6.880193 5.231621 7.733466 6.305404 7.487500 39 H 8.692462 6.899036 9.567918 7.966435 9.249700 40 H 11.116004 10.186292 12.342111 11.508704 12.527242 41 H 11.113444 9.371656 12.033323 10.438815 11.731011 42 H 9.174552 8.553546 10.323143 9.773917 10.600665 43 H 2.919243 4.305172 4.251633 5.304743 5.287261 44 H 9.815192 8.405850 10.575575 9.277145 10.332664 45 H 1.080971 3.393237 2.126646 3.862194 3.379775 46 H 3.381854 1.079855 3.861598 2.143408 3.389314 47 H 2.141363 3.862172 1.080333 3.397369 2.150271 48 H 3.861719 2.142083 3.397518 1.080434 2.149104 31 32 33 34 35 31 C 0.000000 32 H 9.761170 0.000000 33 H 8.302655 3.327318 0.000000 34 H 9.853525 2.570192 1.773814 0.000000 35 H 8.146468 3.051516 4.220816 4.676949 0.000000 36 H 9.887597 2.507835 4.710804 4.521186 1.771422 37 H 8.982621 2.481426 4.887417 4.824472 1.768676 38 H 8.655413 4.021636 2.529945 3.476857 3.441222 39 H 10.393531 4.259809 4.486912 4.652742 3.442844 40 H 13.878725 4.516024 6.118178 4.702685 6.483591 41 H 12.866796 5.748613 6.554725 6.209067 5.498892 42 H 11.895775 4.686694 3.637254 2.543227 6.701771 43 H 6.621364 5.159278 4.589295 5.145343 5.893656 44 H 11.347158 6.844324 4.765137 5.173265 7.097606 45 H 4.571882 6.837316 5.876246 6.898598 6.632088 46 H 4.588538 5.534660 4.451409 5.904027 3.698021 47 H 2.665346 8.939530 7.660928 8.960614 8.101040 48 H 2.666878 8.007537 6.652494 8.242040 5.955709 36 37 38 39 40 36 H 0.000000 37 H 1.768453 0.000000 38 H 3.923019 4.785140 0.000000 39 H 3.028487 4.587227 2.401852 0.000000 40 H 5.015941 6.206620 5.973289 4.938219 0.000000 41 H 4.424655 6.191015 4.726954 2.496992 4.284187 42 H 6.213173 6.990673 4.555506 5.340589 4.213762 43 H 6.831498 5.669906 6.558940 8.232519 9.327713 44 H 7.097884 8.263347 3.743763 4.594633 6.577101 45 H 7.970422 6.743551 7.391325 9.199104 11.160250 46 H 5.415417 4.849270 4.344728 5.884522 9.424150 47 H 9.670993 8.506990 8.753165 10.621750 13.246503 48 H 7.717434 7.114364 6.408889 7.940635 11.842131 41 42 43 44 45 41 H 0.000000 42 H 6.130577 0.000000 43 H 10.390249 7.450216 0.000000 44 H 5.495942 4.153262 9.283889 0.000000 45 H 11.557456 9.176165 2.263020 10.236594 0.000000 46 H 8.352917 8.008574 4.767482 7.664824 4.279838 47 H 13.082324 11.127848 4.704374 11.492732 2.451624 48 H 10.375197 10.209476 6.321576 9.292883 4.942585 46 47 48 46 H 0.000000 47 H 4.941925 0.000000 48 H 2.477847 4.287822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892711 0.0624541 0.0605039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.4889120433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.4490755931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000133 -0.000166 0.000147 Rot= 1.000000 0.000010 0.000004 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3324 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1327 227. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107114 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034918 -0.000011957 0.000067105 2 9 0.000038902 -0.000027919 -0.000000820 3 9 0.000016304 0.000002260 0.000000344 4 8 0.000002541 0.000026041 0.000012314 5 7 -0.000004811 -0.000062625 -0.000002041 6 7 -0.000049117 -0.000010260 -0.000012024 7 7 -0.000023363 -0.000026378 0.000053177 8 7 -0.000013542 0.000014040 0.000011938 9 7 0.000021173 0.000020942 -0.000019227 10 6 -0.000000016 0.000067841 -0.000006203 11 6 -0.000002480 -0.000040419 -0.000011562 12 6 0.000001440 0.000009997 -0.000000262 13 6 -0.000011501 -0.000012226 0.000105056 14 6 0.000001165 0.000009222 0.000010133 15 6 0.000010107 0.000018180 -0.000078379 16 6 0.000032633 0.000014425 -0.000068311 17 6 -0.000040931 -0.000021602 -0.000058193 18 6 0.000042666 0.000008228 0.000017959 19 6 -0.000010179 -0.000000570 -0.000021518 20 6 0.000049734 0.000016785 -0.000008716 21 6 0.000014913 0.000042032 0.000041687 22 6 -0.000022733 -0.000003310 -0.000026891 23 6 -0.000041647 -0.000019193 0.000033645 24 6 -0.000024028 0.000002778 0.000000582 25 6 0.000018541 0.000032637 -0.000064394 26 6 -0.000015037 -0.000001973 0.000018878 27 6 0.000005889 -0.000016598 0.000010877 28 6 0.000040761 0.000007777 -0.000003303 29 6 -0.000009669 0.000012169 -0.000023875 30 6 -0.000002778 0.000009990 -0.000003645 31 6 -0.000026486 -0.000022811 0.000041397 32 1 -0.000046344 0.000012974 0.000011670 33 1 -0.000010165 -0.000001681 0.000007485 34 1 0.000011255 -0.000006819 0.000011124 35 1 0.000006717 -0.000000986 -0.000008354 36 1 0.000009614 0.000001661 0.000002028 37 1 0.000004549 0.000000548 -0.000005331 38 1 -0.000015850 -0.000017106 -0.000013204 39 1 0.000002244 0.000012214 0.000005933 40 1 0.000000855 -0.000000411 0.000002512 41 1 0.000003189 -0.000000531 -0.000003145 42 1 0.000008063 -0.000043524 -0.000026230 43 1 -0.000003999 -0.000015622 0.000000675 44 1 -0.000004049 0.000004560 0.000006939 45 1 0.000004153 0.000008384 -0.000011713 46 1 0.000004868 0.000006372 -0.000001937 47 1 -0.000006623 0.000000357 -0.000000999 48 1 -0.000001846 0.000002106 0.000006817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105056 RMS 0.000025258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089462 RMS 0.000016544 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.94D-07 DEPred=-7.84D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.93D-03 DXMaxT set to 1.73D-01 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00178 0.00402 0.00478 0.00658 0.00788 Eigenvalues --- 0.01068 0.01166 0.01316 0.01462 0.01702 Eigenvalues --- 0.01739 0.01784 0.01841 0.01861 0.02031 Eigenvalues --- 0.02113 0.02120 0.02180 0.02190 0.02192 Eigenvalues --- 0.02223 0.02224 0.02227 0.02231 0.02256 Eigenvalues --- 0.02261 0.02270 0.02285 0.02297 0.02313 Eigenvalues --- 0.02318 0.02329 0.02367 0.02459 0.02527 Eigenvalues --- 0.02584 0.02723 0.03908 0.04434 0.04796 Eigenvalues --- 0.05236 0.05520 0.05538 0.05678 0.05764 Eigenvalues --- 0.05948 0.06706 0.07868 0.09163 0.12696 Eigenvalues --- 0.14792 0.15954 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16094 0.16496 0.16825 Eigenvalues --- 0.18043 0.18975 0.19415 0.21679 0.22179 Eigenvalues --- 0.22446 0.22912 0.23133 0.23667 0.23953 Eigenvalues --- 0.24000 0.24469 0.24677 0.24939 0.24997 Eigenvalues --- 0.25000 0.25094 0.25118 0.25262 0.26868 Eigenvalues --- 0.27327 0.28456 0.29323 0.29749 0.30112 Eigenvalues --- 0.31318 0.32644 0.32918 0.33845 0.34746 Eigenvalues --- 0.34957 0.34974 0.35005 0.35274 0.35686 Eigenvalues --- 0.35866 0.35933 0.35955 0.35982 0.36041 Eigenvalues --- 0.36135 0.36198 0.36239 0.36368 0.36479 Eigenvalues --- 0.36563 0.39446 0.41391 0.42137 0.42878 Eigenvalues --- 0.43433 0.43830 0.45197 0.46121 0.46360 Eigenvalues --- 0.47305 0.47707 0.48032 0.48058 0.48417 Eigenvalues --- 0.48711 0.49044 0.49340 0.49986 0.52821 Eigenvalues --- 0.53352 0.53970 0.55748 0.56304 0.60110 Eigenvalues --- 0.61897 0.65718 1.28678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.00595451D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95300 -0.17609 0.36893 0.19608 -0.17714 RFO-DIIS coefs: -0.54623 0.22982 0.12893 0.02269 Iteration 1 RMS(Cart)= 0.00073251 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29715 0.00006 0.00020 0.00009 0.00029 3.29744 R2 3.23492 -0.00002 0.00023 -0.00018 0.00005 3.23497 R3 2.55745 0.00001 0.00014 -0.00005 0.00009 2.55754 R4 2.52967 -0.00002 -0.00029 0.00011 -0.00018 2.52949 R5 2.65451 -0.00000 0.00004 -0.00015 -0.00011 2.65440 R6 1.83604 -0.00001 0.00004 -0.00006 -0.00001 1.83602 R7 2.55100 -0.00002 0.00022 -0.00025 -0.00003 2.55098 R8 2.72927 -0.00002 -0.00012 -0.00004 -0.00016 2.72910 R9 2.53225 -0.00001 0.00010 0.00000 0.00010 2.53235 R10 2.44509 -0.00002 -0.00019 0.00007 -0.00013 2.44496 R11 2.59850 0.00003 -0.00001 0.00004 0.00004 2.59853 R12 2.49547 0.00000 -0.00004 0.00004 0.00000 2.49548 R13 2.49333 0.00004 -0.00009 -0.00000 -0.00010 2.49324 R14 2.55400 0.00003 -0.00007 0.00008 0.00001 2.55402 R15 2.19046 0.00003 -0.00005 0.00005 -0.00000 2.19046 R16 2.93636 0.00001 0.00046 -0.00027 0.00018 2.93654 R17 2.91670 -0.00001 0.00008 -0.00016 -0.00008 2.91662 R18 2.88447 -0.00003 0.00004 -0.00001 0.00003 2.88450 R19 2.88386 -0.00001 0.00014 -0.00012 0.00002 2.88388 R20 2.83408 -0.00001 0.00009 -0.00009 -0.00000 2.83408 R21 2.06144 0.00003 0.00009 -0.00000 0.00008 2.06152 R22 2.05734 -0.00001 0.00004 -0.00004 0.00001 2.05735 R23 2.05174 0.00001 -0.00002 -0.00001 -0.00003 2.05171 R24 2.62609 -0.00009 -0.00005 -0.00009 -0.00013 2.62596 R25 2.63054 0.00004 0.00000 0.00010 0.00011 2.63065 R26 2.05390 0.00001 -0.00007 0.00007 0.00000 2.05390 R27 2.05752 -0.00001 0.00002 -0.00005 -0.00003 2.05748 R28 2.05701 0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60804 0.00001 -0.00004 0.00002 -0.00002 2.60801 R30 2.62284 -0.00003 -0.00004 -0.00004 -0.00008 2.62276 R31 2.04034 -0.00000 0.00002 -0.00002 -0.00000 2.04034 R32 2.58590 -0.00001 -0.00005 0.00001 -0.00004 2.58587 R33 2.77138 -0.00001 0.00006 -0.00006 0.00000 2.77139 R34 2.61443 -0.00001 0.00008 -0.00005 0.00003 2.61447 R35 2.03870 0.00000 0.00000 0.00001 0.00001 2.03871 R36 2.61194 0.00004 0.00002 0.00006 0.00008 2.61202 R37 2.04010 0.00000 0.00002 -0.00000 0.00002 2.04012 R38 2.03559 -0.00001 0.00005 -0.00006 -0.00001 2.03559 R39 2.03377 -0.00000 0.00001 -0.00001 0.00001 2.03377 R40 2.64250 0.00001 -0.00008 0.00007 -0.00002 2.64249 R41 2.64238 -0.00000 0.00008 -0.00002 0.00006 2.64244 R42 2.03509 0.00000 0.00005 -0.00005 -0.00000 2.03509 R43 2.61017 0.00002 -0.00007 0.00006 -0.00001 2.61016 R44 2.04274 -0.00001 0.00007 -0.00007 0.00000 2.04274 R45 2.61180 0.00000 -0.00006 0.00001 -0.00005 2.61176 R46 2.04063 -0.00000 0.00000 -0.00002 -0.00002 2.04062 R47 2.64289 -0.00000 0.00002 -0.00000 0.00002 2.64291 R48 2.04153 -0.00001 0.00004 -0.00003 0.00001 2.04154 R49 2.64071 0.00001 -0.00005 0.00006 0.00001 2.64072 R50 2.04172 -0.00001 0.00005 -0.00004 0.00002 2.04174 R51 2.69740 -0.00002 0.00004 -0.00007 -0.00003 2.69737 A1 1.55891 -0.00001 0.00003 -0.00010 -0.00008 1.55884 A2 1.86647 0.00000 0.00063 -0.00063 0.00000 1.86648 A3 2.09245 -0.00003 0.00002 -0.00012 -0.00010 2.09235 A4 1.91185 -0.00001 -0.00016 0.00011 -0.00004 1.91181 A5 2.26941 0.00005 0.00017 0.00003 0.00020 2.26961 A6 1.95520 -0.00000 0.00029 -0.00020 0.00009 1.95529 A7 1.78923 0.00004 0.00048 -0.00042 0.00006 1.78929 A8 1.79070 0.00000 0.00074 -0.00066 0.00008 1.79078 A9 1.87172 0.00003 0.00045 -0.00024 0.00021 1.87193 A10 1.89722 -0.00001 0.00026 -0.00010 0.00016 1.89738 A11 1.93003 0.00000 -0.00016 0.00023 0.00008 1.93010 A12 1.92121 -0.00000 -0.00031 0.00008 -0.00023 1.92098 A13 1.91089 -0.00005 -0.00021 -0.00010 -0.00031 1.91058 A14 1.93184 0.00003 -0.00002 0.00011 0.00009 1.93193 A15 1.93693 0.00003 0.00007 -0.00001 0.00005 1.93699 A16 1.94660 0.00001 -0.00002 -0.00003 -0.00005 1.94655 A17 1.85450 -0.00003 0.00010 -0.00026 -0.00016 1.85434 A18 1.92224 -0.00003 0.00013 -0.00021 -0.00008 1.92216 A19 1.91634 0.00001 -0.00007 0.00018 0.00012 1.91646 A20 1.88526 0.00002 -0.00022 0.00035 0.00013 1.88539 A21 1.92951 -0.00001 0.00027 -0.00026 0.00001 1.92951 A22 1.90289 -0.00001 0.00010 -0.00007 0.00002 1.90292 A23 1.88135 0.00002 0.00002 0.00012 0.00014 1.88148 A24 1.88795 0.00001 -0.00028 0.00027 -0.00001 1.88794 A25 1.95358 0.00000 -0.00011 -0.00001 -0.00011 1.95347 A26 1.90808 -0.00001 0.00001 -0.00005 -0.00004 1.90804 A27 2.13998 -0.00004 0.00028 -0.00017 0.00011 2.14010 A28 2.10966 0.00003 -0.00028 0.00020 -0.00008 2.10958 A29 2.03354 0.00001 -0.00000 -0.00003 -0.00003 2.03351 A30 1.91316 0.00001 -0.00035 0.00025 -0.00010 1.91306 A31 1.93025 -0.00000 0.00013 -0.00011 0.00002 1.93028 A32 1.92269 -0.00000 0.00005 -0.00005 -0.00001 1.92268 A33 1.90269 -0.00000 0.00013 -0.00006 0.00007 1.90277 A34 1.89869 -0.00000 0.00004 -0.00004 0.00000 1.89870 A35 1.89589 0.00000 0.00000 0.00001 0.00001 1.89590 A36 1.98661 -0.00000 -0.00019 0.00015 -0.00004 1.98657 A37 2.11859 0.00002 0.00019 -0.00008 0.00011 2.11871 A38 2.17795 -0.00001 -0.00000 -0.00007 -0.00007 2.17787 A39 2.07521 -0.00005 0.00006 -0.00009 -0.00004 2.07518 A40 2.04786 0.00003 -0.00001 0.00002 0.00001 2.04787 A41 2.16008 0.00002 -0.00005 0.00008 0.00003 2.16011 A42 2.12905 -0.00001 0.00002 -0.00001 0.00001 2.12906 A43 2.05697 -0.00000 -0.00032 0.00013 -0.00019 2.05678 A44 2.09714 0.00001 0.00030 -0.00012 0.00018 2.09732 A45 1.99968 -0.00000 -0.00008 0.00004 -0.00005 1.99963 A46 2.07271 0.00001 -0.00010 0.00009 -0.00001 2.07270 A47 2.21078 -0.00000 0.00019 -0.00013 0.00006 2.21084 A48 2.04460 -0.00001 0.00013 -0.00006 0.00007 2.04467 A49 2.11430 -0.00000 0.00001 -0.00002 -0.00001 2.11429 A50 2.12428 0.00001 -0.00014 0.00008 -0.00006 2.12422 A51 2.06797 -0.00000 0.00007 -0.00002 0.00005 2.06801 A52 2.12330 -0.00000 0.00012 -0.00007 0.00004 2.12334 A53 2.09192 0.00000 -0.00018 0.00009 -0.00009 2.09183 A54 1.92729 0.00000 -0.00035 0.00033 -0.00002 1.92727 A55 2.14092 -0.00004 0.00017 -0.00033 -0.00017 2.14075 A56 2.21496 0.00003 0.00018 0.00001 0.00019 2.21515 A57 1.92436 0.00002 -0.00004 0.00011 0.00008 1.92444 A58 2.10893 -0.00002 0.00016 -0.00017 -0.00000 2.10893 A59 2.24988 -0.00000 -0.00012 0.00005 -0.00007 2.24981 A60 2.06780 0.00001 0.00008 -0.00002 0.00006 2.06786 A61 2.08426 0.00000 0.00009 -0.00003 0.00005 2.08432 A62 2.13112 -0.00001 -0.00017 0.00005 -0.00012 2.13100 A63 2.12608 0.00000 0.00009 -0.00008 0.00002 2.12610 A64 2.08167 0.00000 -0.00012 0.00008 -0.00004 2.08163 A65 2.07544 -0.00000 0.00003 -0.00001 0.00002 2.07546 A66 2.00546 -0.00004 -0.00071 0.00063 -0.00008 2.00538 A67 2.12267 0.00002 0.00033 -0.00029 0.00004 2.12271 A68 2.15504 0.00001 0.00038 -0.00034 0.00004 2.15508 A69 2.10830 0.00000 -0.00003 0.00002 -0.00001 2.10829 A70 2.09845 0.00000 -0.00004 0.00004 0.00000 2.09846 A71 2.07639 -0.00001 0.00007 -0.00006 0.00001 2.07640 A72 2.10750 0.00001 -0.00010 0.00006 -0.00004 2.10746 A73 2.07143 0.00000 -0.00015 0.00010 -0.00005 2.07137 A74 2.10426 -0.00001 0.00025 -0.00016 0.00009 2.10435 A75 2.09124 -0.00001 0.00010 -0.00009 0.00001 2.09125 A76 2.10148 0.00000 0.00007 -0.00004 0.00003 2.10152 A77 2.09045 0.00001 -0.00017 0.00013 -0.00004 2.09041 A78 2.09183 -0.00001 0.00015 -0.00011 0.00004 2.09186 A79 2.10125 0.00000 0.00003 -0.00002 0.00002 2.10127 A80 2.09011 0.00001 -0.00018 0.00013 -0.00005 2.09005 A81 2.09206 0.00001 -0.00015 0.00013 -0.00002 2.09204 A82 2.09426 -0.00001 0.00004 -0.00009 -0.00004 2.09422 A83 2.09686 0.00001 0.00010 -0.00004 0.00006 2.09693 A84 3.14060 0.00002 -0.00050 0.00141 0.00090 3.14151 A85 3.14181 -0.00001 -0.00049 0.00032 -0.00017 3.14164 D1 0.00534 0.00000 0.00018 -0.00004 0.00014 0.00548 D2 -3.12719 -0.00000 0.00037 -0.00028 0.00009 -3.12710 D3 -0.00510 -0.00000 0.00007 -0.00016 -0.00008 -0.00518 D4 3.13376 0.00001 -0.00007 0.00020 0.00013 3.13389 D5 -2.87181 -0.00003 0.00043 -0.00047 -0.00004 -2.87185 D6 -0.79517 -0.00002 0.00045 -0.00056 -0.00011 -0.79528 D7 1.32893 0.00001 0.00050 -0.00034 0.00016 1.32908 D8 3.02431 0.00001 0.00033 0.00016 0.00048 3.02480 D9 0.01579 0.00000 0.00007 0.00001 0.00008 0.01587 D10 -1.01550 -0.00000 0.00000 -0.00050 -0.00050 -1.01600 D11 1.05780 -0.00001 -0.00012 -0.00038 -0.00050 1.05730 D12 3.12733 -0.00001 -0.00004 -0.00041 -0.00045 3.12688 D13 1.96207 0.00001 0.00028 -0.00031 -0.00003 1.96204 D14 -2.24782 0.00000 0.00016 -0.00018 -0.00002 -2.24784 D15 -0.17829 -0.00000 0.00024 -0.00022 0.00002 -0.17827 D16 -0.02236 -0.00000 -0.00006 -0.00002 -0.00007 -0.02243 D17 3.12462 -0.00002 0.00036 -0.00078 -0.00043 3.12420 D18 -3.01316 -0.00001 -0.00032 -0.00018 -0.00050 -3.01366 D19 0.13383 -0.00002 0.00009 -0.00094 -0.00085 0.13297 D20 -0.00395 -0.00000 -0.00038 0.00022 -0.00015 -0.00411 D21 3.12822 0.00000 -0.00057 0.00048 -0.00010 3.12812 D22 -0.00013 0.00000 0.00044 -0.00035 0.00009 -0.00005 D23 -3.13588 -0.00000 0.00040 -0.00024 0.00016 -3.13572 D24 -0.00464 0.00000 -0.00006 -0.00000 -0.00006 -0.00470 D25 3.13136 -0.00000 -0.00008 0.00006 -0.00002 3.13134 D26 0.01802 0.00000 0.00003 0.00000 0.00003 0.01805 D27 -3.12925 0.00002 -0.00040 0.00081 0.00041 -3.12885 D28 -0.00818 -0.00000 0.00002 0.00000 0.00002 -0.00817 D29 3.13912 0.00000 0.00004 -0.00007 -0.00002 3.13910 D30 -0.90782 0.00001 0.00031 -0.00005 0.00026 -0.90756 D31 1.24251 -0.00001 0.00051 -0.00035 0.00016 1.24267 D32 -2.99031 0.00000 0.00029 -0.00011 0.00019 -2.99012 D33 -2.96893 0.00001 -0.00009 0.00016 0.00008 -2.96885 D34 -0.81860 -0.00001 0.00011 -0.00014 -0.00003 -0.81863 D35 1.23177 -0.00000 -0.00010 0.00011 0.00000 1.23177 D36 1.18689 0.00000 0.00027 0.00004 0.00031 1.18719 D37 -2.94597 -0.00002 0.00047 -0.00027 0.00020 -2.94577 D38 -0.89560 -0.00000 0.00025 -0.00002 0.00023 -0.89537 D39 1.28902 -0.00002 0.00013 0.00010 0.00022 1.28924 D40 -0.79333 -0.00001 0.00003 0.00017 0.00020 -0.79313 D41 -2.89656 -0.00001 0.00026 0.00006 0.00032 -2.89624 D42 -2.94886 0.00001 0.00064 -0.00020 0.00044 -2.94842 D43 1.25198 0.00002 0.00054 -0.00012 0.00042 1.25239 D44 -0.85125 0.00003 0.00078 -0.00023 0.00054 -0.85071 D45 -0.83398 -0.00004 0.00016 -0.00019 -0.00003 -0.83401 D46 -2.91633 -0.00002 0.00006 -0.00012 -0.00006 -2.91638 D47 1.26363 -0.00002 0.00030 -0.00023 0.00007 1.26370 D48 -3.03250 -0.00002 0.00027 -0.00034 -0.00007 -3.03257 D49 0.11061 -0.00001 0.00046 0.00002 0.00048 0.11109 D50 1.19205 -0.00003 -0.00006 -0.00013 -0.00019 1.19186 D51 -1.94802 -0.00002 0.00013 0.00023 0.00036 -1.94766 D52 -0.92893 -0.00002 0.00047 -0.00024 0.00023 -0.92869 D53 2.21418 -0.00000 0.00066 0.00012 0.00079 2.21497 D54 1.12865 0.00001 0.00057 -0.00029 0.00028 1.12893 D55 -0.96974 0.00001 0.00055 -0.00031 0.00024 -0.96951 D56 -3.06582 0.00001 0.00043 -0.00022 0.00021 -3.06560 D57 -1.03563 0.00000 0.00045 -0.00009 0.00036 -1.03527 D58 -3.13402 -0.00000 0.00043 -0.00011 0.00032 -3.13370 D59 1.05309 0.00000 0.00032 -0.00002 0.00030 1.05338 D60 -3.10952 -0.00001 0.00069 -0.00050 0.00019 -3.10933 D61 1.07527 -0.00001 0.00067 -0.00053 0.00014 1.07542 D62 -1.02080 -0.00001 0.00055 -0.00043 0.00012 -1.02068 D63 1.85547 -0.00001 -0.00034 0.00032 -0.00002 1.85545 D64 -1.27603 -0.00002 -0.00013 0.00005 -0.00008 -1.27611 D65 -2.26904 0.00001 -0.00018 0.00013 -0.00004 -2.26909 D66 0.88264 0.00000 0.00004 -0.00014 -0.00010 0.88254 D67 -0.17624 0.00001 -0.00032 0.00045 0.00013 -0.17611 D68 2.97545 0.00000 -0.00010 0.00018 0.00007 2.97552 D69 0.00659 -0.00001 0.00002 0.00013 0.00014 0.00674 D70 3.14006 0.00001 0.00019 0.00015 0.00034 3.14039 D71 -3.13645 -0.00002 -0.00016 -0.00022 -0.00038 -3.13684 D72 -0.00299 -0.00001 0.00001 -0.00020 -0.00019 -0.00318 D73 3.14111 -0.00001 -0.00027 -0.00014 -0.00040 3.14071 D74 0.00655 -0.00001 -0.00050 -0.00013 -0.00063 0.00592 D75 0.00095 0.00001 -0.00009 0.00020 0.00011 0.00106 D76 -3.13361 0.00000 -0.00032 0.00021 -0.00011 -3.13372 D77 3.13626 0.00002 0.00024 0.00011 0.00035 3.13660 D78 -0.00200 0.00002 0.00023 0.00005 0.00028 -0.00172 D79 0.00268 0.00000 0.00007 0.00009 0.00016 0.00283 D80 -3.13558 -0.00000 0.00007 0.00003 0.00009 -3.13549 D81 0.00124 -0.00000 0.00010 -0.00011 -0.00001 0.00123 D82 -3.14102 -0.00000 -0.00013 0.00009 -0.00004 -3.14106 D83 3.13563 0.00000 0.00034 -0.00011 0.00022 3.13585 D84 -0.00662 0.00000 0.00010 0.00008 0.00019 -0.00644 D85 0.00413 0.00000 -0.00030 0.00032 0.00002 0.00415 D86 -3.13444 -0.00001 -0.00015 -0.00007 -0.00022 -3.13466 D87 3.13934 0.00000 -0.00026 0.00020 -0.00006 3.13928 D88 0.00076 -0.00000 -0.00010 -0.00019 -0.00030 0.00047 D89 -3.02606 -0.00001 0.00015 -0.00088 -0.00073 -3.02679 D90 0.11587 -0.00002 0.00047 -0.00113 -0.00066 0.11521 D91 0.12216 -0.00002 0.00010 -0.00075 -0.00065 0.12151 D92 -3.01910 -0.00002 0.00043 -0.00101 -0.00058 -3.01968 D93 3.14147 -0.00000 0.00009 -0.00015 -0.00006 3.14141 D94 -0.00028 0.00000 -0.00006 0.00002 -0.00004 -0.00032 D95 -0.00348 0.00000 0.00009 -0.00008 0.00001 -0.00347 D96 3.13796 0.00001 -0.00006 0.00008 0.00003 3.13799 D97 3.13985 0.00000 -0.00017 0.00016 -0.00001 3.13983 D98 -0.00159 -0.00000 -0.00002 -0.00001 -0.00003 -0.00162 D99 -0.00110 -0.00000 0.00006 -0.00004 0.00002 -0.00107 D100 3.14065 -0.00000 0.00021 -0.00020 0.00000 3.14065 D101 -3.13700 -0.00000 0.00028 -0.00022 0.00007 -3.13693 D102 0.01383 -0.00000 0.00028 -0.00027 0.00001 0.01384 D103 0.00426 -0.00000 -0.00004 0.00004 -0.00000 0.00425 D104 -3.12810 -0.00000 -0.00004 -0.00002 -0.00006 -3.12816 D105 3.13801 0.00000 -0.00029 0.00022 -0.00007 3.13794 D106 -0.00140 0.00000 -0.00020 0.00017 -0.00003 -0.00143 D107 -0.00326 0.00000 0.00003 -0.00003 -0.00000 -0.00326 D108 3.14052 0.00000 0.00012 -0.00008 0.00004 3.14055 D109 -0.00249 0.00000 0.00004 -0.00003 0.00001 -0.00248 D110 -3.13956 -0.00000 -0.00002 -0.00000 -0.00002 -3.13959 D111 3.12998 0.00000 0.00004 0.00003 0.00007 3.13004 D112 -0.00709 0.00000 -0.00002 0.00006 0.00003 -0.00706 D113 0.00051 0.00000 -0.00001 0.00001 0.00000 0.00051 D114 -3.13998 -0.00000 0.00006 -0.00006 -0.00000 -3.13999 D115 3.13988 0.00000 -0.00010 0.00006 -0.00004 3.13984 D116 -0.00061 -0.00000 -0.00004 -0.00001 -0.00004 -0.00066 D117 -0.00033 0.00000 -0.00001 0.00001 -0.00001 -0.00033 D118 -3.13992 0.00000 -0.00009 0.00007 -0.00002 -3.13994 D119 3.13678 0.00000 0.00004 -0.00002 0.00002 3.13680 D120 -0.00282 0.00000 -0.00003 0.00004 0.00001 -0.00281 D121 0.00131 -0.00000 -0.00000 0.00000 0.00000 0.00131 D122 3.14090 -0.00000 0.00007 -0.00006 0.00002 3.14092 D123 -3.14138 0.00000 -0.00006 0.00007 0.00001 -3.14137 D124 -0.00178 0.00000 0.00001 0.00001 0.00002 -0.00176 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.003291 0.000006 NO RMS Displacement 0.000733 0.000004 NO Predicted change in Energy=-1.706104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735540 -1.591830 2.605984 2 9 0 -3.553328 -0.915700 1.744699 3 9 0 -6.930122 -0.947337 -1.486242 4 8 0 -0.781327 0.291702 -1.227765 5 7 0 -2.159510 1.986028 0.793106 6 7 0 1.556937 -1.053793 0.244152 7 7 0 -1.949324 2.720842 -0.319617 8 7 0 -3.766398 3.465317 0.783725 9 7 0 8.633513 0.823190 -1.739192 10 6 0 -1.499169 -0.195180 -0.122920 11 6 0 -0.868096 -1.559204 0.271981 12 6 0 -1.359209 0.809560 1.040277 13 6 0 -2.967815 -0.399918 -0.484990 14 6 0 -0.774278 -2.487864 -0.935382 15 6 0 0.485687 -1.380350 0.892035 16 6 0 -3.928733 -0.753123 0.454617 17 6 0 -3.409379 -0.240102 -1.795471 18 6 0 2.648402 -0.945375 1.073493 19 6 0 -5.262256 -0.942834 0.153938 20 6 0 -4.738760 -0.421454 -2.150628 21 6 0 -3.252781 2.433494 1.425800 22 6 0 2.388158 -1.199600 2.392626 23 6 0 -5.642922 -0.769732 -1.164867 24 6 0 3.942288 -0.573407 0.491872 25 6 0 -2.937836 3.595371 -0.276086 26 6 0 5.118542 -0.576059 1.248035 27 6 0 4.005542 -0.204868 -0.855524 28 6 0 6.325186 -0.216591 0.680044 29 6 0 5.207987 0.155408 -1.433863 30 6 0 6.376813 0.152431 -0.667972 31 6 0 7.622154 0.522622 -1.259172 32 1 0 -1.528473 -1.994977 1.023039 33 1 0 -0.312767 1.100975 1.113144 34 1 0 -1.679888 0.382580 1.985602 35 1 0 -0.090318 -2.066457 -1.667443 36 1 0 -1.752184 -2.616718 -1.396387 37 1 0 -0.402623 -3.464245 -0.629721 38 1 0 -1.003549 1.233295 -1.317140 39 1 0 -2.679203 0.027025 -2.544630 40 1 0 -5.973908 -1.211535 0.918950 41 1 0 -5.075360 -0.296592 -3.168772 42 1 0 -3.623174 1.986351 2.333104 43 1 0 3.062173 -1.175813 3.231316 44 1 0 -3.056415 4.351664 -1.033530 45 1 0 5.096225 -0.869262 2.288244 46 1 0 3.095087 -0.205082 -1.436163 47 1 0 7.230450 -0.222646 1.269611 48 1 0 5.250017 0.440607 -2.475137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426438 0.000000 3 F 8.713441 4.673619 0.000000 4 O 4.532793 4.239971 6.277715 0.000000 5 N 4.946606 3.356826 6.046387 2.975576 0.000000 6 N 2.557817 5.327806 8.662319 3.073170 4.832581 7 N 5.862318 4.478690 6.294831 2.844235 1.349919 8 N 7.011619 4.490231 5.885016 4.798810 2.184141 9 N 9.332248 12.793761 15.666061 9.443688 11.146931 10 C 3.793610 2.868226 5.649747 1.404647 2.456180 11 C 2.832011 3.129451 6.341442 2.383824 3.808936 12 C 3.550506 2.878696 6.364358 2.397111 1.444178 13 C 4.968865 2.362281 4.123354 2.410557 2.824822 14 C 3.952683 4.168651 6.369543 2.794910 4.992219 15 C 1.744927 4.154104 7.799867 2.982388 4.282448 16 C 5.204542 1.353392 3.579523 3.718634 3.278364 17 C 6.195187 3.606932 3.604363 2.740760 3.635733 18 C 2.534852 6.238017 9.914654 4.311518 5.638064 19 C 6.512088 2.334886 2.339228 4.848908 4.314371 20 C 7.345959 4.101598 2.349474 4.125718 4.595005 21 C 5.788158 3.377740 5.782114 4.211504 1.340063 22 C 1.711874 5.983449 10.096514 5.037544 5.778233 23 C 7.455196 3.585147 1.338547 4.976515 4.854073 24 C 3.973649 7.607299 11.057217 5.100794 6.623699 25 C 6.979045 4.981181 6.167578 4.058381 2.083014 26 C 4.699630 8.692719 12.360599 6.456861 7.729250 27 C 4.959699 8.025145 10.978971 4.826930 6.747286 28 C 6.069981 9.960286 13.451021 7.375678 8.766664 29 C 6.275029 9.381427 12.188211 5.994409 7.911421 30 C 6.751681 10.274706 13.377353 7.181346 8.852437 31 C 8.175316 11.661193 14.628092 8.406712 10.101206 32 H 2.791773 2.405342 6.047467 3.294426 4.037261 33 H 3.252494 3.868731 7.398769 2.520779 2.072729 34 H 3.180796 2.292017 6.433299 3.337874 2.055026 35 H 4.378298 4.995938 6.933122 2.496342 5.172861 36 H 4.822670 4.000501 5.441134 3.070814 5.113224 37 H 3.907831 4.696796 7.048170 3.822069 5.900556 38 H 5.137769 4.527075 6.317279 0.971581 2.521109 39 H 6.388270 4.477853 4.487747 2.325107 3.904902 40 H 6.928737 2.574604 2.601749 5.816443 4.978944 41 H 8.294095 5.180934 2.587377 4.748928 5.423008 42 H 5.645904 2.961925 5.842075 4.860836 2.124596 43 H 2.444858 6.785466 11.052308 6.067083 6.573286 44 H 7.934110 5.975835 6.579511 4.658009 3.120460 45 H 4.431550 8.666739 12.604993 6.946637 7.939384 46 H 4.881545 7.404342 10.052774 3.913669 6.114032 47 H 6.770850 10.816464 14.444435 8.407735 9.657984 48 H 7.094300 9.856240 12.298784 6.160780 8.244442 6 7 8 9 10 6 N 0.000000 7 N 5.182622 0.000000 8 N 7.003670 2.252413 0.000000 9 N 7.585159 10.844939 12.926861 0.000000 10 C 3.195582 2.957112 4.400178 10.311190 0.000000 11 C 2.477298 4.453968 5.823044 10.000059 1.553950 12 C 3.551029 2.418789 3.593524 10.372084 1.543411 13 C 4.629534 3.286915 4.145770 11.732852 1.526412 14 C 2.980340 5.374990 6.881022 10.005784 2.538102 15 C 1.293820 4.921093 6.447670 8.841154 2.524761 16 C 5.497934 4.072583 4.234371 12.849420 2.558834 17 C 5.430144 3.616227 4.528779 12.089872 2.539360 18 C 1.375084 6.043259 7.790239 6.845478 4.381386 19 C 6.820692 4.962085 4.697448 14.134892 3.846617 20 C 6.765400 4.583403 4.966176 13.436373 3.828545 21 C 6.057297 2.197282 1.319363 12.405411 3.519036 22 C 2.308273 6.445143 7.888509 7.756807 4.737947 23 C 7.341934 5.151817 5.025335 14.376503 4.311201 24 C 2.445820 6.798653 8.707486 5.379193 5.489124 25 C 6.487554 1.320550 1.351528 11.988402 4.057277 26 C 3.731091 7.954987 9.771922 4.820419 6.768950 27 C 2.815249 6.656380 8.749882 4.822436 5.553255 28 C 4.860772 8.837158 10.742778 3.501745 7.865478 29 C 4.196197 7.684406 9.819001 3.503339 6.843057 30 C 5.051549 8.720243 10.768814 2.586527 7.902468 31 C 6.444527 9.865502 11.938677 1.159140 9.219807 32 H 3.318471 4.921258 5.905962 10.901281 2.133858 33 H 2.982275 2.712027 4.198357 9.394089 2.148353 34 H 3.946245 3.294556 3.911687 10.974264 2.193702 35 H 2.719033 5.309498 7.079711 9.190236 2.805725 36 H 4.010535 5.448655 6.767650 10.945921 2.747650 37 H 3.227044 6.383083 7.831452 10.063040 3.485118 38 H 3.771538 2.025423 4.126607 9.655013 1.926744 39 H 5.185592 3.569322 4.907320 11.369264 2.703061 40 H 7.562663 5.761503 5.173426 14.986079 4.705503 41 H 7.497251 5.195642 5.611379 13.828623 4.698579 42 H 6.359226 3.221518 2.146725 12.967764 3.911845 43 H 3.347203 7.273798 8.611630 7.729280 5.746162 44 H 7.220419 2.096403 2.142919 12.231210 4.891627 45 H 4.091322 8.326436 9.979891 5.621124 7.054595 46 H 2.430982 5.937490 8.091953 5.641217 4.778273 47 H 5.825042 9.770262 11.608954 3.480697 8.840031 48 H 4.823546 7.853422 10.053098 3.483680 7.175560 11 12 13 14 15 11 C 0.000000 12 C 2.538211 0.000000 13 C 2.515108 2.525250 0.000000 14 C 1.526085 3.888236 3.061695 0.000000 15 C 1.499728 2.867286 3.845013 2.480636 0.000000 16 C 3.170271 3.063891 1.389597 3.859017 4.480162 17 C 3.531644 3.653280 1.392078 3.568746 4.867690 18 C 3.658547 4.375140 5.853912 4.257886 2.213474 19 C 4.438748 4.369239 2.442835 4.869875 5.811631 20 C 4.705906 4.808184 2.431268 4.632925 6.121449 21 C 4.791624 2.524164 3.429365 5.994824 5.367165 22 C 3.902518 4.461876 6.132423 4.768256 2.429782 23 C 5.048441 5.070209 2.784815 5.168010 6.493346 24 C 4.915277 5.506289 6.980966 5.286605 3.572027 25 C 5.581563 3.462024 4.000859 6.490100 6.151652 26 C 6.144843 6.627546 8.271854 6.568686 4.715609 27 C 5.182455 5.779592 6.985918 5.297653 4.101841 28 C 7.328877 7.760972 9.367539 7.626970 5.958106 29 C 6.539770 7.048217 8.249393 6.559182 5.483473 30 C 7.503460 7.949590 9.362726 7.627632 6.283980 31 C 8.874840 9.275489 10.658231 8.925690 7.692734 32 H 1.090909 2.809693 2.624894 2.155727 2.109921 33 H 2.844731 1.088703 3.443253 4.158030 2.615988 34 H 2.714043 1.085720 2.893939 4.194249 2.998921 35 H 2.150258 4.148893 3.529241 1.086876 2.711726 36 H 2.164116 4.222694 2.687491 1.088774 3.431261 37 H 2.158452 4.687149 3.998907 1.088520 2.729002 38 H 3.215852 2.421458 2.686670 3.747710 3.732214 39 H 3.705338 3.899526 2.123133 3.541622 4.879335 40 H 5.158367 5.039344 3.415606 5.666014 6.461857 41 H 5.579788 5.722713 3.413958 5.318741 6.970648 42 H 4.940612 2.860380 3.750391 6.230394 5.504008 43 H 4.934741 5.318927 7.125567 5.813881 3.486022 44 H 6.436727 4.441585 4.783960 7.210889 7.007872 45 H 6.333598 6.785904 8.540483 6.890170 4.844344 46 H 4.523077 5.196442 6.140152 4.520383 3.689272 47 H 8.268501 8.654496 10.349621 8.606328 6.853807 48 H 6.998372 7.495074 8.497054 6.873057 6.111675 16 17 18 19 20 16 C 0.000000 17 C 2.365548 0.000000 18 C 6.608984 6.739813 0.000000 19 C 1.380102 2.779780 7.963925 0.000000 20 C 2.748355 1.387904 8.077105 2.420105 0.000000 21 C 3.399211 4.189179 6.809173 4.129796 4.811413 22 C 6.622563 7.216110 1.368382 7.975367 8.487617 23 C 2.358272 2.380521 8.589945 1.383516 1.382220 24 C 7.873161 7.706494 1.466555 9.218151 9.075599 25 C 4.519425 4.152317 7.324329 5.116947 4.784571 26 C 9.083725 9.060974 2.503687 10.444737 10.427906 27 C 8.060383 7.474343 2.472101 9.351774 8.842343 28 C 10.270421 10.044426 3.768908 11.622092 11.422154 29 C 9.373977 8.634014 3.748338 10.646748 9.989210 30 C 10.405985 9.858747 4.258982 11.719346 11.228695 31 C 11.746812 11.070867 5.686348 13.044250 12.428925 32 H 2.761622 3.815940 4.307028 3.975359 4.780595 33 H 4.116619 4.455058 3.599672 5.440099 5.706086 34 H 2.948057 4.204211 4.618387 4.236163 5.206878 35 H 4.578364 3.790532 4.033627 5.597222 4.954545 36 H 3.411242 2.924700 5.315906 4.186406 3.782552 37 H 4.578147 4.560116 4.307481 5.530612 5.511246 38 H 3.954957 2.861419 4.878369 5.003617 4.169496 39 H 3.341473 1.079700 6.513045 3.859411 2.144329 40 H 2.146739 3.858571 8.627801 1.078839 3.401783 41 H 3.827809 2.159777 8.835963 3.390127 1.079586 42 H 3.335686 4.695523 7.036640 4.001935 5.210174 43 H 7.534022 8.247735 2.209187 8.878100 9.507310 44 H 5.388355 4.667917 8.064931 5.857262 5.182745 45 H 9.210078 9.456103 2.733724 10.576332 10.799586 46 H 7.294481 6.514477 2.654418 8.539196 7.869336 47 H 11.201473 11.072534 4.642840 12.563085 12.449882 48 H 9.708651 8.712661 4.613255 10.924002 10.031158 21 22 23 24 25 21 C 0.000000 22 C 6.778961 0.000000 23 C 4.762876 8.794247 0.000000 24 C 7.853833 2.533832 9.729315 0.000000 25 C 2.084601 7.647221 5.211674 8.081125 0.000000 26 C 8.897644 3.025539 11.030354 1.398343 9.199402 27 C 8.052865 3.762432 9.669934 1.398319 7.936502 28 C 9.965770 4.404479 12.122099 2.416802 10.062248 29 C 9.216938 4.942621 10.893598 2.416945 8.917860 30 C 10.115148 5.206209 12.065294 2.792667 9.938315 31 C 11.363306 6.610325 13.328215 4.220053 11.041813 32 H 4.769362 4.224735 4.818386 5.677343 5.909824 33 H 3.243000 3.771566 6.090930 4.614653 3.878526 34 H 2.644545 4.383829 5.192198 5.895253 4.125493 35 H 6.310221 4.835127 5.724114 4.811835 6.488492 36 H 5.976719 5.788547 4.313096 6.337796 6.422686 37 H 6.865267 4.695919 5.916715 5.337899 7.509364 38 H 3.744762 5.584355 5.055599 5.567585 3.225626 39 H 4.678077 7.180478 3.364847 7.309242 4.236305 40 H 4.576862 8.490937 2.155698 9.945881 5.809664 41 H 5.646703 9.351400 2.135796 9.736268 5.299436 42 H 1.077186 6.803671 4.889906 8.196262 3.141099 43 H 7.494373 1.076226 9.760635 2.939736 8.430076 44 H 3.125098 8.496967 5.738987 8.692814 1.076922 45 H 9.019862 2.730136 11.281097 2.155470 9.542268 46 H 7.446364 4.018512 8.760435 2.137927 7.223945 47 H 10.815619 5.065905 13.112959 3.397046 10.970892 48 H 9.564856 5.880104 11.038018 3.397281 9.045955 26 27 28 29 30 26 C 0.000000 27 C 2.408633 0.000000 28 C 1.381239 2.781880 0.000000 29 C 2.781299 1.382082 2.419736 0.000000 30 C 2.405208 2.405362 1.398567 1.397409 0.000000 31 C 3.709618 3.711073 2.447268 2.448176 1.427387 32 H 6.800497 6.112185 8.059793 7.486015 8.364474 33 H 5.685926 4.922262 6.781296 6.153053 6.987316 34 H 6.905190 6.382884 8.132939 7.693320 8.485567 35 H 6.152522 4.571739 7.077528 5.750068 6.909862 36 H 7.639642 6.265857 8.678484 7.492000 8.618548 37 H 6.507753 5.486934 7.584600 6.725138 7.683915 38 H 6.879963 5.231864 7.733129 6.305446 7.487285 39 H 8.692115 6.898745 9.567492 7.966057 9.249271 40 H 11.115510 10.185851 12.341585 11.508216 12.526733 41 H 11.113142 9.371356 12.032965 10.438460 11.730639 42 H 9.173926 8.553718 10.322569 9.774037 10.600446 43 H 2.919205 4.305221 4.251628 5.304768 5.287297 44 H 9.814169 8.406242 10.574485 9.277348 10.332134 45 H 1.080972 3.393270 2.126648 3.862191 3.379789 46 H 3.381851 1.079847 3.861607 2.143433 3.389345 47 H 2.141383 3.862194 1.080337 3.397360 2.150257 48 H 3.861723 2.142079 3.397509 1.080442 2.149083 31 32 33 34 35 31 C 0.000000 32 H 9.761187 0.000000 33 H 8.302129 3.327308 0.000000 34 H 9.852724 2.569481 1.773780 0.000000 35 H 8.145689 3.051572 4.220637 4.676458 0.000000 36 H 9.886986 2.508033 4.710723 4.520936 1.771456 37 H 8.982670 2.481512 4.887421 4.823835 1.768675 38 H 8.655125 4.021657 2.530014 3.476961 3.441667 39 H 10.393074 4.259218 4.486948 4.652747 3.443029 40 H 13.878200 4.515142 6.118328 4.702931 6.483591 41 H 12.866412 5.747713 6.555173 6.209515 5.498823 42 H 11.895561 4.685618 3.637443 2.543463 6.701545 43 H 6.621374 5.159607 4.589186 5.144661 5.893156 44 H 11.346555 6.844263 4.764745 5.173356 7.098722 45 H 4.571851 6.837733 5.875362 6.897420 6.631815 46 H 4.588596 5.534320 4.451765 5.903745 3.696622 47 H 2.665258 8.939837 7.660063 8.959524 8.100591 48 H 2.666895 8.007323 6.652549 8.241671 5.954571 36 37 38 39 40 36 H 0.000000 37 H 1.768445 0.000000 38 H 3.922924 4.785451 0.000000 39 H 3.027739 4.586792 2.402007 0.000000 40 H 5.015803 6.205828 5.973421 4.938168 0.000000 41 H 4.423554 6.189934 4.727445 2.497168 4.284155 42 H 6.212725 6.989942 4.555635 5.340630 4.213343 43 H 6.831536 5.670038 6.559143 8.232362 9.327329 44 H 7.098664 8.264025 3.744184 4.596544 6.578231 45 H 7.970622 6.744315 7.390994 9.198766 11.159747 46 H 5.414204 4.848347 4.345332 5.884301 9.423703 47 H 9.670928 8.507598 8.752702 10.621300 13.245978 48 H 7.716330 7.113773 6.409087 7.940303 11.841701 41 42 43 44 45 41 H 0.000000 42 H 6.131176 0.000000 43 H 10.390072 7.449828 0.000000 44 H 5.499244 4.153329 9.283266 0.000000 45 H 11.557167 9.175209 2.262901 10.235125 0.000000 46 H 8.352635 8.009044 4.767469 7.665965 4.279824 47 H 13.081960 11.127077 4.704396 11.491230 2.451661 48 H 10.374874 10.209898 6.321635 9.293622 4.942591 46 47 48 46 H 0.000000 47 H 4.941938 0.000000 48 H 2.477923 4.287791 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891978 0.0624575 0.0605107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.4829042739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.4430684319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000040 0.000007 0.000022 Rot= 1.000000 -0.000007 -0.000003 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3648 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107127 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035526 0.000004116 0.000013296 2 9 0.000016988 -0.000011189 -0.000019158 3 9 -0.000046579 -0.000005165 -0.000016152 4 8 0.000012675 0.000021994 0.000004488 5 7 -0.000054061 0.000010380 -0.000008938 6 7 -0.000002988 0.000018812 -0.000039193 7 7 -0.000001583 -0.000011437 0.000036368 8 7 -0.000055427 0.000048812 -0.000000729 9 7 0.000040611 0.000009833 0.000009455 10 6 -0.000025292 -0.000010358 0.000043975 11 6 -0.000010284 -0.000023235 -0.000016787 12 6 0.000010538 -0.000016574 -0.000004940 13 6 0.000009458 -0.000002725 0.000018250 14 6 0.000006163 0.000022113 0.000027631 15 6 -0.000018477 -0.000016795 -0.000009736 16 6 0.000035265 -0.000004078 -0.000013817 17 6 -0.000001137 0.000003500 -0.000001499 18 6 0.000029752 0.000009566 0.000006164 19 6 -0.000048617 -0.000005972 -0.000028817 20 6 0.000002071 0.000013344 -0.000019622 21 6 0.000076979 -0.000022521 0.000034513 22 6 -0.000020161 -0.000017029 -0.000011488 23 6 0.000067810 -0.000002991 0.000061235 24 6 -0.000035820 0.000004859 -0.000016472 25 6 0.000024622 0.000000682 -0.000043301 26 6 -0.000015031 -0.000004234 0.000024911 27 6 0.000002549 -0.000025832 0.000053487 28 6 0.000043567 0.000010683 -0.000015780 29 6 0.000013930 0.000022334 -0.000054595 30 6 0.000004331 -0.000010077 0.000053985 31 6 -0.000060516 0.000002795 -0.000029495 32 1 -0.000013231 0.000015974 -0.000009665 33 1 -0.000012843 0.000001724 0.000007830 34 1 0.000001026 0.000000568 0.000021525 35 1 0.000002642 -0.000004181 -0.000015953 36 1 0.000002522 0.000001398 -0.000004475 37 1 0.000005946 -0.000000650 -0.000005732 38 1 -0.000013761 -0.000012353 -0.000007573 39 1 -0.000009239 0.000000945 -0.000011257 40 1 0.000005458 -0.000002948 0.000002178 41 1 0.000010599 0.000000323 -0.000000815 42 1 0.000003298 -0.000022584 -0.000013916 43 1 -0.000009217 -0.000013260 0.000002739 44 1 -0.000004934 0.000003857 0.000008303 45 1 0.000004622 0.000009167 -0.000011995 46 1 0.000006293 0.000008936 -0.000010706 47 1 -0.000011006 -0.000001344 0.000001465 48 1 -0.000005036 0.000000816 0.000010810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076979 RMS 0.000022796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069003 RMS 0.000013896 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.25D-07 DEPred=-1.71D-07 R= 7.30D-01 Trust test= 7.30D-01 RLast= 3.21D-03 DXMaxT set to 1.73D-01 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00182 0.00401 0.00493 0.00561 0.00817 Eigenvalues --- 0.01022 0.01136 0.01313 0.01484 0.01650 Eigenvalues --- 0.01741 0.01822 0.01847 0.01917 0.02039 Eigenvalues --- 0.02108 0.02118 0.02133 0.02182 0.02190 Eigenvalues --- 0.02221 0.02225 0.02228 0.02242 0.02256 Eigenvalues --- 0.02261 0.02284 0.02288 0.02307 0.02315 Eigenvalues --- 0.02327 0.02360 0.02456 0.02527 0.02563 Eigenvalues --- 0.02681 0.03155 0.03825 0.04441 0.04899 Eigenvalues --- 0.05231 0.05536 0.05675 0.05760 0.05890 Eigenvalues --- 0.06152 0.06750 0.07930 0.09277 0.12689 Eigenvalues --- 0.14923 0.15946 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16018 0.16068 0.16521 0.16801 Eigenvalues --- 0.18027 0.18926 0.19600 0.21955 0.22041 Eigenvalues --- 0.22480 0.22895 0.23040 0.23646 0.23938 Eigenvalues --- 0.24043 0.24459 0.24713 0.24939 0.24998 Eigenvalues --- 0.25003 0.25079 0.25161 0.25423 0.26605 Eigenvalues --- 0.27390 0.28464 0.29192 0.29637 0.30183 Eigenvalues --- 0.31376 0.32558 0.33173 0.33798 0.34946 Eigenvalues --- 0.34954 0.34978 0.35040 0.35265 0.35845 Eigenvalues --- 0.35868 0.35933 0.35952 0.35991 0.36042 Eigenvalues --- 0.36142 0.36176 0.36307 0.36371 0.36472 Eigenvalues --- 0.36570 0.39688 0.41329 0.42137 0.42891 Eigenvalues --- 0.43474 0.44067 0.44957 0.46110 0.46540 Eigenvalues --- 0.47204 0.47375 0.48012 0.48128 0.48367 Eigenvalues --- 0.48567 0.48860 0.49432 0.49702 0.52823 Eigenvalues --- 0.53326 0.53661 0.55700 0.56547 0.60376 Eigenvalues --- 0.62097 0.65674 1.28604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.89799617D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18959 0.29831 -0.40181 0.09579 -0.06225 RFO-DIIS coefs: 0.00525 -0.17530 0.03817 0.05205 -0.03981 Iteration 1 RMS(Cart)= 0.00556302 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29744 0.00001 0.00012 -0.00003 0.00009 3.29752 R2 3.23497 -0.00003 0.00005 -0.00013 -0.00008 3.23490 R3 2.55754 -0.00001 -0.00001 -0.00005 -0.00006 2.55748 R4 2.52949 0.00005 -0.00007 0.00013 0.00006 2.52955 R5 2.65440 0.00001 -0.00001 -0.00003 -0.00003 2.65436 R6 1.83602 -0.00001 0.00003 -0.00001 0.00002 1.83604 R7 2.55098 -0.00001 0.00008 -0.00010 -0.00002 2.55096 R8 2.72910 0.00002 0.00002 0.00010 0.00012 2.72922 R9 2.53235 -0.00004 0.00001 -0.00007 -0.00006 2.53229 R10 2.44496 0.00003 -0.00005 0.00007 0.00002 2.44498 R11 2.59853 0.00003 0.00004 0.00001 0.00005 2.59858 R12 2.49548 -0.00000 -0.00004 0.00003 -0.00000 2.49547 R13 2.49324 0.00007 0.00001 0.00008 0.00009 2.49333 R14 2.55402 0.00003 -0.00001 0.00003 0.00002 2.55404 R15 2.19046 0.00003 -0.00001 0.00003 0.00002 2.19048 R16 2.93654 -0.00001 0.00020 -0.00020 0.00000 2.93655 R17 2.91662 0.00001 0.00007 -0.00006 0.00000 2.91663 R18 2.88450 -0.00003 0.00006 -0.00013 -0.00007 2.88443 R19 2.88388 -0.00002 0.00007 -0.00011 -0.00003 2.88385 R20 2.83408 -0.00001 0.00004 -0.00007 -0.00003 2.83405 R21 2.06152 -0.00000 -0.00002 -0.00004 -0.00006 2.06146 R22 2.05735 -0.00001 0.00002 -0.00003 -0.00001 2.05734 R23 2.05171 0.00002 -0.00001 0.00008 0.00007 2.05178 R24 2.62596 -0.00004 0.00002 -0.00007 -0.00005 2.62590 R25 2.63065 0.00001 -0.00000 0.00000 0.00000 2.63065 R26 2.05390 0.00001 -0.00004 0.00004 -0.00000 2.05390 R27 2.05748 -0.00000 -0.00002 -0.00000 -0.00002 2.05747 R28 2.05701 0.00000 -0.00001 0.00001 -0.00000 2.05700 R29 2.60801 0.00002 -0.00002 0.00004 0.00002 2.60803 R30 2.62276 -0.00001 0.00000 0.00000 0.00000 2.62276 R31 2.04034 0.00000 0.00000 -0.00001 -0.00001 2.04033 R32 2.58587 0.00000 -0.00002 0.00002 -0.00000 2.58587 R33 2.77139 -0.00001 0.00005 -0.00007 -0.00001 2.77137 R34 2.61447 -0.00003 0.00006 -0.00008 -0.00002 2.61445 R35 2.03871 -0.00000 0.00001 -0.00001 0.00000 2.03871 R36 2.61202 0.00002 -0.00001 0.00003 0.00002 2.61204 R37 2.04012 -0.00000 0.00001 -0.00002 -0.00000 2.04012 R38 2.03559 -0.00001 0.00001 -0.00002 -0.00001 2.03557 R39 2.03377 -0.00000 0.00001 -0.00002 -0.00001 2.03377 R40 2.64249 0.00002 0.00001 0.00003 0.00004 2.64253 R41 2.64244 -0.00002 0.00008 -0.00010 -0.00002 2.64242 R42 2.03509 0.00000 0.00002 -0.00002 0.00000 2.03509 R43 2.61016 0.00002 -0.00005 0.00007 0.00002 2.61018 R44 2.04274 -0.00001 0.00001 -0.00004 -0.00003 2.04271 R45 2.61176 0.00002 -0.00004 0.00006 0.00001 2.61177 R46 2.04062 0.00000 -0.00003 0.00002 -0.00002 2.04060 R47 2.64291 -0.00001 0.00005 -0.00005 -0.00000 2.64291 R48 2.04154 -0.00001 0.00001 -0.00003 -0.00002 2.04153 R49 2.64072 0.00001 -0.00000 0.00001 0.00001 2.64073 R50 2.04174 -0.00001 0.00002 -0.00004 -0.00002 2.04172 R51 2.69737 -0.00001 -0.00003 0.00000 -0.00003 2.69734 A1 1.55884 0.00000 0.00003 -0.00004 -0.00000 1.55884 A2 1.86648 -0.00000 0.00024 -0.00013 0.00011 1.86658 A3 2.09235 -0.00003 0.00005 0.00003 0.00009 2.09244 A4 1.91181 0.00000 -0.00005 -0.00002 -0.00006 1.91175 A5 2.26961 0.00002 0.00007 -0.00002 0.00006 2.26967 A6 1.95529 -0.00002 0.00011 -0.00013 -0.00002 1.95527 A7 1.78929 0.00002 0.00023 -0.00012 0.00011 1.78940 A8 1.79078 -0.00002 0.00032 -0.00033 -0.00000 1.79077 A9 1.87193 0.00001 0.00001 -0.00020 -0.00018 1.87175 A10 1.89738 -0.00002 0.00022 -0.00006 0.00016 1.89754 A11 1.93010 0.00001 0.00004 0.00024 0.00028 1.93038 A12 1.92098 0.00003 0.00006 0.00025 0.00032 1.92130 A13 1.91058 -0.00003 -0.00003 -0.00000 -0.00003 1.91055 A14 1.93193 0.00001 -0.00029 -0.00023 -0.00052 1.93141 A15 1.93699 0.00001 -0.00008 -0.00002 -0.00010 1.93689 A16 1.94655 0.00001 0.00005 0.00003 0.00008 1.94663 A17 1.85434 -0.00002 0.00017 -0.00013 0.00004 1.85438 A18 1.92216 -0.00003 0.00006 -0.00017 -0.00011 1.92204 A19 1.91646 0.00001 -0.00016 0.00012 -0.00004 1.91642 A20 1.88539 0.00001 -0.00004 0.00018 0.00014 1.88553 A21 1.92951 -0.00002 0.00009 -0.00016 -0.00007 1.92945 A22 1.90292 -0.00001 -0.00005 -0.00002 -0.00007 1.90285 A23 1.88148 0.00001 -0.00009 -0.00003 -0.00011 1.88137 A24 1.88794 0.00001 0.00023 0.00009 0.00032 1.88826 A25 1.95347 0.00002 -0.00019 0.00010 -0.00008 1.95339 A26 1.90804 -0.00001 0.00000 0.00001 0.00001 1.90805 A27 2.14010 -0.00004 0.00003 -0.00033 -0.00030 2.13980 A28 2.10958 0.00003 -0.00005 0.00030 0.00025 2.10983 A29 2.03351 0.00001 0.00002 0.00003 0.00005 2.03355 A30 1.91306 0.00002 0.00002 0.00014 0.00016 1.91322 A31 1.93028 -0.00000 -0.00002 -0.00004 -0.00006 1.93022 A32 1.92268 -0.00000 -0.00004 -0.00000 -0.00004 1.92264 A33 1.90277 -0.00001 0.00006 -0.00007 -0.00000 1.90276 A34 1.89870 -0.00001 -0.00003 -0.00004 -0.00007 1.89862 A35 1.89590 0.00000 0.00000 0.00001 0.00001 1.89591 A36 1.98657 0.00000 -0.00010 0.00009 -0.00001 1.98655 A37 2.11871 0.00000 0.00008 -0.00007 0.00001 2.11872 A38 2.17787 -0.00000 0.00002 -0.00002 0.00000 2.17788 A39 2.07518 -0.00003 0.00007 -0.00016 -0.00009 2.07509 A40 2.04787 0.00002 -0.00001 0.00010 0.00008 2.04796 A41 2.16011 0.00001 -0.00006 0.00006 0.00000 2.16012 A42 2.12906 -0.00001 0.00002 -0.00006 -0.00004 2.12902 A43 2.05678 0.00002 -0.00006 0.00019 0.00012 2.05690 A44 2.09732 -0.00001 0.00005 -0.00013 -0.00008 2.09724 A45 1.99963 -0.00000 -0.00003 0.00002 -0.00001 1.99962 A46 2.07270 0.00001 0.00006 0.00000 0.00006 2.07276 A47 2.21084 -0.00001 -0.00003 -0.00002 -0.00005 2.21079 A48 2.04467 -0.00002 0.00006 -0.00010 -0.00004 2.04463 A49 2.11429 0.00000 -0.00000 0.00000 -0.00000 2.11429 A50 2.12422 0.00002 -0.00005 0.00010 0.00004 2.12426 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00001 2.06801 A52 2.12334 -0.00001 0.00003 -0.00007 -0.00004 2.12330 A53 2.09183 0.00001 -0.00002 0.00008 0.00005 2.09188 A54 1.92727 0.00001 -0.00017 0.00021 0.00004 1.92731 A55 2.14075 -0.00002 0.00021 -0.00018 0.00004 2.14079 A56 2.21515 0.00001 -0.00004 -0.00003 -0.00008 2.21507 A57 1.92444 0.00001 -0.00001 0.00005 0.00004 1.92448 A58 2.10893 -0.00002 0.00001 -0.00012 -0.00011 2.10883 A59 2.24981 0.00001 0.00000 0.00007 0.00007 2.24988 A60 2.06786 -0.00000 0.00001 -0.00003 -0.00002 2.06784 A61 2.08432 -0.00001 0.00003 -0.00005 -0.00002 2.08430 A62 2.13100 0.00001 -0.00004 0.00007 0.00004 2.13104 A63 2.12610 -0.00000 -0.00004 0.00003 -0.00001 2.12609 A64 2.08163 0.00001 0.00005 0.00001 0.00006 2.08169 A65 2.07546 -0.00001 -0.00001 -0.00004 -0.00005 2.07541 A66 2.00538 -0.00001 -0.00033 0.00025 -0.00008 2.00530 A67 2.12271 0.00001 0.00011 -0.00008 0.00004 2.12275 A68 2.15508 0.00000 0.00021 -0.00017 0.00004 2.15513 A69 2.10829 0.00000 -0.00000 0.00003 0.00003 2.10832 A70 2.09846 0.00000 0.00003 0.00001 0.00004 2.09850 A71 2.07640 -0.00001 -0.00003 -0.00004 -0.00007 2.07633 A72 2.10746 0.00002 -0.00000 0.00007 0.00006 2.10753 A73 2.07137 0.00001 0.00002 0.00004 0.00006 2.07143 A74 2.10435 -0.00002 -0.00001 -0.00011 -0.00012 2.10423 A75 2.09125 -0.00001 0.00001 -0.00004 -0.00002 2.09122 A76 2.10152 -0.00000 -0.00001 -0.00002 -0.00003 2.10149 A77 2.09041 0.00001 0.00000 0.00005 0.00005 2.09046 A78 2.09186 -0.00001 0.00000 -0.00005 -0.00005 2.09182 A79 2.10127 0.00000 -0.00001 -0.00001 -0.00001 2.10126 A80 2.09005 0.00001 0.00000 0.00006 0.00006 2.09011 A81 2.09204 0.00001 -0.00000 0.00004 0.00003 2.09207 A82 2.09422 0.00001 0.00000 -0.00001 -0.00000 2.09422 A83 2.09693 -0.00002 -0.00000 -0.00003 -0.00003 2.09689 A84 3.14151 -0.00005 -0.00053 -0.00021 -0.00074 3.14077 A85 3.14164 0.00000 -0.00037 0.00063 0.00026 3.14190 D1 0.00548 -0.00000 0.00013 -0.00009 0.00004 0.00552 D2 -3.12710 -0.00001 -0.00002 -0.00024 -0.00026 -3.12736 D3 -0.00518 0.00000 -0.00005 -0.00000 -0.00005 -0.00523 D4 3.13389 0.00001 0.00024 0.00017 0.00041 3.13430 D5 -2.87185 -0.00003 -0.00009 -0.00007 -0.00016 -2.87201 D6 -0.79528 -0.00000 0.00010 0.00010 0.00020 -0.79508 D7 1.32908 0.00000 -0.00009 -0.00008 -0.00017 1.32891 D8 3.02480 0.00000 0.00046 -0.00010 0.00037 3.02516 D9 0.01587 -0.00001 -0.00011 -0.00013 -0.00023 0.01564 D10 -1.01600 0.00001 0.00079 -0.00010 0.00069 -1.01531 D11 1.05730 -0.00000 0.00109 -0.00010 0.00099 1.05830 D12 3.12688 -0.00001 0.00102 -0.00011 0.00090 3.12778 D13 1.96204 0.00001 0.00148 -0.00006 0.00142 1.96346 D14 -2.24784 0.00001 0.00178 -0.00006 0.00172 -2.24612 D15 -0.17827 -0.00000 0.00171 -0.00008 0.00163 -0.17664 D16 -0.02243 0.00001 0.00013 0.00012 0.00025 -0.02219 D17 3.12420 -0.00001 0.00064 -0.00038 0.00027 3.12446 D18 -3.01366 0.00000 -0.00052 0.00008 -0.00043 -3.01409 D19 0.13297 -0.00001 0.00000 -0.00042 -0.00041 0.13256 D20 -0.00411 0.00000 -0.00018 0.00016 -0.00002 -0.00413 D21 3.12812 0.00001 -0.00002 0.00031 0.00029 3.12841 D22 -0.00005 -0.00000 0.00014 -0.00016 -0.00002 -0.00007 D23 -3.13572 -0.00001 -0.00024 -0.00028 -0.00052 -3.13625 D24 -0.00470 0.00000 0.00006 0.00009 0.00015 -0.00454 D25 3.13134 0.00000 0.00009 -0.00000 0.00008 3.13142 D26 0.01805 -0.00000 -0.00008 -0.00006 -0.00014 0.01791 D27 -3.12885 0.00001 -0.00062 0.00046 -0.00016 -3.12901 D28 -0.00817 -0.00000 0.00001 -0.00002 -0.00001 -0.00818 D29 3.13910 0.00000 -0.00002 0.00008 0.00006 3.13916 D30 -0.90756 0.00000 -0.00152 -0.00009 -0.00161 -0.90917 D31 1.24267 -0.00001 -0.00146 -0.00030 -0.00177 1.24090 D32 -2.99012 -0.00000 -0.00138 -0.00015 -0.00153 -2.99165 D33 -2.96885 0.00001 -0.00182 -0.00005 -0.00186 -2.97072 D34 -0.81863 -0.00001 -0.00177 -0.00026 -0.00202 -0.82065 D35 1.23177 0.00000 -0.00168 -0.00010 -0.00179 1.22998 D36 1.18719 -0.00000 -0.00148 0.00008 -0.00140 1.18579 D37 -2.94577 -0.00002 -0.00142 -0.00013 -0.00156 -2.94733 D38 -0.89537 -0.00001 -0.00134 0.00002 -0.00132 -0.89669 D39 1.28924 -0.00002 -0.00131 0.00002 -0.00129 1.28795 D40 -0.79313 -0.00000 -0.00144 0.00008 -0.00136 -0.79449 D41 -2.89624 -0.00001 -0.00148 -0.00005 -0.00153 -2.89777 D42 -2.94842 -0.00001 -0.00113 -0.00010 -0.00124 -2.94965 D43 1.25239 0.00001 -0.00127 -0.00004 -0.00131 1.25108 D44 -0.85071 0.00000 -0.00131 -0.00017 -0.00148 -0.85219 D45 -0.83401 -0.00003 -0.00132 -0.00009 -0.00141 -0.83541 D46 -2.91638 -0.00001 -0.00145 -0.00003 -0.00148 -2.91786 D47 1.26370 -0.00001 -0.00149 -0.00016 -0.00165 1.26205 D48 -3.03257 -0.00001 -0.00283 0.00010 -0.00273 -3.03530 D49 0.11109 -0.00001 -0.00295 -0.00002 -0.00297 0.10812 D50 1.19186 -0.00001 -0.00285 0.00020 -0.00265 1.18921 D51 -1.94766 -0.00000 -0.00297 0.00008 -0.00289 -1.95056 D52 -0.92869 -0.00003 -0.00272 0.00003 -0.00269 -0.93138 D53 2.21497 -0.00002 -0.00284 -0.00009 -0.00293 2.21204 D54 1.12893 0.00001 0.00029 -0.00045 -0.00016 1.12876 D55 -0.96951 0.00000 0.00021 -0.00044 -0.00023 -0.96973 D56 -3.06560 0.00001 0.00024 -0.00042 -0.00018 -3.06578 D57 -1.03527 -0.00000 0.00024 -0.00036 -0.00012 -1.03539 D58 -3.13370 -0.00000 0.00016 -0.00034 -0.00019 -3.13389 D59 1.05338 -0.00000 0.00019 -0.00033 -0.00014 1.05325 D60 -3.10933 -0.00001 0.00035 -0.00055 -0.00020 -3.10953 D61 1.07542 -0.00001 0.00027 -0.00053 -0.00026 1.07515 D62 -1.02068 -0.00001 0.00030 -0.00051 -0.00021 -1.02089 D63 1.85545 -0.00000 -0.00357 0.00040 -0.00317 1.85228 D64 -1.27611 -0.00001 -0.00374 0.00024 -0.00350 -1.27961 D65 -2.26909 0.00000 -0.00360 0.00028 -0.00332 -2.27241 D66 0.88254 0.00000 -0.00377 0.00011 -0.00365 0.87889 D67 -0.17611 0.00000 -0.00378 0.00043 -0.00335 -0.17946 D68 2.97552 0.00000 -0.00395 0.00027 -0.00368 2.97184 D69 0.00674 -0.00001 -0.00047 0.00002 -0.00045 0.00629 D70 3.14039 0.00000 -0.00019 -0.00010 -0.00029 3.14010 D71 -3.13684 -0.00001 -0.00036 0.00014 -0.00022 -3.13706 D72 -0.00318 -0.00000 -0.00007 0.00001 -0.00006 -0.00324 D73 3.14071 -0.00000 0.00021 0.00013 0.00034 3.14105 D74 0.00592 -0.00000 0.00008 0.00038 0.00046 0.00638 D75 0.00106 0.00000 0.00010 0.00002 0.00012 0.00117 D76 -3.13372 0.00000 -0.00003 0.00026 0.00023 -3.13349 D77 3.13660 0.00001 0.00027 -0.00015 0.00012 3.13672 D78 -0.00172 0.00001 0.00021 -0.00013 0.00008 -0.00164 D79 0.00283 0.00000 -0.00001 -0.00003 -0.00004 0.00280 D80 -3.13549 -0.00000 -0.00007 -0.00000 -0.00008 -3.13557 D81 0.00123 -0.00000 -0.00004 -0.00003 -0.00007 0.00116 D82 -3.14106 0.00000 -0.00013 0.00015 0.00002 -3.14105 D83 3.13585 -0.00000 0.00010 -0.00028 -0.00018 3.13567 D84 -0.00644 0.00000 0.00000 -0.00010 -0.00010 -0.00653 D85 0.00415 -0.00000 -0.00004 0.00009 0.00005 0.00420 D86 -3.13466 -0.00001 -0.00036 -0.00010 -0.00045 -3.13511 D87 3.13928 0.00000 0.00038 0.00022 0.00060 3.13988 D88 0.00047 -0.00000 0.00007 0.00003 0.00010 0.00056 D89 -3.02679 -0.00001 -0.00186 -0.00058 -0.00244 -3.02922 D90 0.11521 -0.00001 -0.00185 -0.00084 -0.00269 0.11252 D91 0.12151 -0.00002 -0.00229 -0.00071 -0.00301 0.11851 D92 -3.01968 -0.00002 -0.00229 -0.00097 -0.00326 -3.02293 D93 3.14141 -0.00000 0.00006 -0.00002 0.00003 3.14144 D94 -0.00032 0.00000 0.00007 0.00002 0.00009 -0.00023 D95 -0.00347 0.00000 0.00012 -0.00005 0.00007 -0.00340 D96 3.13799 0.00000 0.00014 -0.00001 0.00013 3.13812 D97 3.13983 0.00000 -0.00003 0.00005 0.00002 3.13985 D98 -0.00162 -0.00000 -0.00005 0.00001 -0.00004 -0.00166 D99 -0.00107 -0.00000 0.00006 -0.00012 -0.00006 -0.00114 D100 3.14065 -0.00000 0.00004 -0.00016 -0.00012 3.14053 D101 -3.13693 -0.00000 -0.00015 -0.00026 -0.00041 -3.13734 D102 0.01384 -0.00001 -0.00030 -0.00026 -0.00056 0.01328 D103 0.00425 -0.00000 -0.00016 0.00000 -0.00016 0.00410 D104 -3.12816 -0.00000 -0.00031 -0.00000 -0.00031 -3.12847 D105 3.13794 0.00000 0.00014 0.00025 0.00039 3.13833 D106 -0.00143 0.00000 0.00013 0.00019 0.00032 -0.00112 D107 -0.00326 0.00000 0.00015 -0.00001 0.00014 -0.00312 D108 3.14055 0.00000 0.00013 -0.00006 0.00007 3.14062 D109 -0.00248 0.00000 0.00006 -0.00000 0.00006 -0.00243 D110 -3.13959 0.00000 -0.00002 0.00002 0.00000 -3.13959 D111 3.13004 0.00000 0.00021 0.00000 0.00021 3.13025 D112 -0.00706 0.00000 0.00013 0.00003 0.00015 -0.00691 D113 0.00051 0.00000 -0.00004 0.00001 -0.00003 0.00048 D114 -3.13999 -0.00000 -0.00005 -0.00005 -0.00010 -3.14009 D115 3.13984 0.00000 -0.00002 0.00007 0.00005 3.13989 D116 -0.00066 -0.00000 -0.00004 0.00001 -0.00003 -0.00069 D117 -0.00033 0.00000 0.00005 0.00001 0.00006 -0.00027 D118 -3.13994 0.00000 0.00002 0.00004 0.00007 -3.13988 D119 3.13680 0.00000 0.00013 -0.00002 0.00012 3.13691 D120 -0.00281 0.00000 0.00010 0.00002 0.00012 -0.00269 D121 0.00131 -0.00000 -0.00006 -0.00001 -0.00007 0.00124 D122 3.14092 -0.00000 -0.00003 -0.00005 -0.00008 3.14084 D123 -3.14137 0.00000 -0.00005 0.00005 -0.00000 -3.14137 D124 -0.00176 0.00000 -0.00002 0.00001 -0.00001 -0.00177 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.027267 0.000006 NO RMS Displacement 0.005562 0.000004 NO Predicted change in Energy=-2.851934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.736198 -1.584824 2.606973 2 9 0 -3.552928 -0.925901 1.742201 3 9 0 -6.928541 -0.951099 -1.490096 4 8 0 -0.781279 0.296401 -1.224207 5 7 0 -2.164421 1.986480 0.795909 6 7 0 1.558078 -1.052170 0.244050 7 7 0 -1.952793 2.722381 -0.315807 8 7 0 -3.771937 3.465142 0.785173 9 7 0 8.637557 0.811456 -1.742311 10 6 0 -1.499905 -0.193068 -0.121039 11 6 0 -0.867135 -1.556657 0.272656 12 6 0 -1.363637 0.810396 1.043700 13 6 0 -2.967785 -0.399638 -0.485017 14 6 0 -0.772392 -2.484084 -0.935561 15 6 0 0.486591 -1.376821 0.892516 16 6 0 -3.928309 -0.758676 0.452738 17 6 0 -3.409097 -0.235437 -1.795042 18 6 0 2.649520 -0.942546 1.073306 19 6 0 -5.261329 -0.949931 0.150760 20 6 0 -4.737972 -0.418037 -2.151460 21 6 0 -3.258782 2.433051 1.427284 22 6 0 2.388979 -1.193828 2.392943 23 6 0 -5.641804 -0.772171 -1.167468 24 6 0 3.943834 -0.573114 0.491038 25 6 0 -2.941781 3.596416 -0.273254 26 6 0 5.119468 -0.572077 1.248211 27 6 0 4.008297 -0.211141 -0.858069 28 6 0 6.326649 -0.215559 0.679474 29 6 0 5.211257 0.146155 -1.437202 30 6 0 6.379436 0.146768 -0.670312 31 6 0 7.625311 0.513808 -1.262315 32 1 0 -1.526898 -1.993910 1.023351 33 1 0 -0.317698 1.102773 1.119766 34 1 0 -1.686491 0.381990 1.987681 35 1 0 -0.089200 -2.061245 -1.667512 36 1 0 -1.750269 -2.613822 -1.396356 37 1 0 -0.399357 -3.460233 -0.630841 38 1 0 -1.004848 1.237762 -1.312773 39 1 0 -2.679211 0.036059 -2.542908 40 1 0 -5.972699 -1.223311 0.914378 41 1 0 -5.074372 -0.289771 -3.169245 42 1 0 -3.630343 1.985175 2.333741 43 1 0 3.062924 -1.168987 3.231655 44 1 0 -3.059489 4.353243 -1.030301 45 1 0 5.096271 -0.859915 2.289880 46 1 0 3.098390 -0.214090 -1.439542 47 1 0 7.231377 -0.218754 1.269870 48 1 0 5.254158 0.426178 -2.479834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424773 0.000000 3 F 8.714115 4.673665 0.000000 4 O 4.529865 4.239768 6.278199 0.000000 5 N 4.944467 3.362347 6.045828 2.974948 0.000000 6 N 2.557853 5.327549 8.662574 3.073599 4.836832 7 N 5.858783 4.483948 6.295353 2.843064 1.349908 8 N 7.010306 4.499458 5.885931 4.798183 2.184185 9 N 9.332197 12.797193 15.667597 9.447125 11.158224 10 C 3.791990 2.867683 5.649692 1.404629 2.456176 11 C 2.832050 3.125843 6.341501 2.383651 3.809273 12 C 3.548268 2.880213 6.363266 2.397235 1.444240 13 C 4.968356 2.362170 4.123334 2.410743 2.824840 14 C 3.953993 4.162898 6.368337 2.795441 4.992161 15 C 1.744973 4.152470 7.800145 2.981221 4.283572 16 C 5.203929 1.353362 3.579528 3.718754 3.280998 17 C 6.195325 3.606870 3.604393 2.741192 3.633065 18 C 2.534849 6.238434 9.915158 4.310909 5.641823 19 C 6.512019 2.334929 2.339232 4.849198 4.316198 20 C 7.346469 4.101566 2.349500 4.126214 4.592586 21 C 5.787474 3.386481 5.781930 4.211140 1.340032 22 C 1.711833 5.983436 10.097182 5.035384 5.779128 23 C 7.455583 3.585137 1.338580 4.976924 4.853576 24 C 3.973621 7.608634 11.057862 5.101452 6.629875 25 C 6.976280 4.988678 6.168862 4.057362 2.083097 26 C 4.699463 8.693657 12.361089 6.456463 7.733423 27 C 4.959854 8.027727 10.980046 4.830289 6.757783 28 C 6.069866 9.961928 13.451695 7.376228 8.772730 29 C 6.275173 9.384500 12.189399 5.998202 7.923017 30 C 6.751677 10.277290 13.378326 7.183664 8.861819 31 C 8.175300 11.664172 14.629164 8.409487 10.111573 32 H 2.792277 2.400456 6.048357 3.294387 4.037532 33 H 3.247408 3.869063 7.398176 2.521776 2.072729 34 H 3.181400 2.292254 6.430486 3.338107 2.055024 35 H 4.379438 4.991248 6.931124 2.496795 5.172916 36 H 4.823691 3.993644 5.439480 3.072129 5.112761 37 H 3.910253 4.690327 7.047291 3.822334 5.900656 38 H 5.134457 4.528467 6.317649 0.971591 2.520263 39 H 6.388548 4.477823 4.487727 2.325703 3.900878 40 H 6.928554 2.574691 2.601775 5.816693 4.981944 41 H 8.294852 5.180902 2.587438 4.749465 5.419555 42 H 5.646790 2.971578 5.841365 4.860876 2.124584 43 H 2.444749 6.785798 11.053134 6.064648 6.573808 44 H 7.930804 5.983278 6.581567 4.656803 3.120539 45 H 4.431284 8.666773 12.605262 6.944887 7.940501 46 H 4.881921 7.407442 10.054107 3.919030 6.126739 47 H 6.770623 10.817781 14.444965 8.407642 9.662748 48 H 7.094483 9.859942 12.300187 6.166030 8.258350 6 7 8 9 10 6 N 0.000000 7 N 5.185257 0.000000 8 N 7.007709 2.252362 0.000000 9 N 7.585364 10.855508 12.939310 0.000000 10 C 3.197282 2.956837 4.400664 10.315315 0.000000 11 C 2.477294 4.453662 5.824003 10.000361 1.553953 12 C 3.555982 2.418895 3.593664 10.381990 1.543413 13 C 4.630419 3.287224 4.146874 11.735906 1.526376 14 C 2.978750 5.374450 6.881241 10.002928 2.538006 15 C 1.293828 4.920782 6.449123 8.841330 2.524823 16 C 5.498194 4.075670 4.239765 12.852414 2.558569 17 C 5.431186 3.613536 4.525864 12.092173 2.539507 18 C 1.375110 6.045049 7.793962 6.845495 4.382455 19 C 6.820811 4.964874 4.702514 14.137370 3.846430 20 C 6.766154 4.581382 4.963477 13.438148 3.828615 21 C 6.062091 2.197199 1.319411 12.417680 3.519581 22 C 2.308290 6.443990 7.889728 7.756688 4.737620 23 C 7.342281 5.152283 5.026334 14.378402 4.311113 24 C 2.445880 6.803051 8.713619 5.379211 5.491209 25 C 6.490431 1.320548 1.351539 11.999800 4.057384 26 C 3.731264 7.957166 9.776023 4.820200 6.770126 27 C 2.815239 6.665898 8.760556 4.822617 5.557322 28 C 4.860944 8.841450 10.748961 3.501442 7.867419 29 C 4.196225 7.695328 9.831195 3.503605 6.847412 30 C 5.051634 8.728430 10.778702 2.586523 7.905771 31 C 6.444590 9.874905 11.949889 1.159151 9.223435 32 H 3.318322 4.921192 5.907468 10.901151 2.133867 33 H 2.988176 2.712478 4.198155 9.406006 2.148584 34 H 3.952758 3.294602 3.911641 10.985592 2.193674 35 H 2.717688 5.308782 7.079489 9.187725 2.805665 36 H 4.009345 5.448272 6.767571 10.943452 2.747575 37 H 3.224245 6.382563 7.831998 10.057261 3.485035 38 H 3.773073 2.024014 4.125455 9.661377 1.926808 39 H 5.187099 3.564265 4.901916 11.371518 2.703462 40 H 7.562489 5.765542 5.180891 14.988590 4.705249 41 H 7.498082 5.192246 5.606525 13.829889 4.698694 42 H 6.364903 3.221452 2.146722 12.980492 3.912729 43 H 3.347235 7.272183 8.612534 7.729102 5.745640 44 H 7.222493 2.096423 2.142954 12.242226 4.891626 45 H 4.091600 8.325368 9.980750 5.620743 7.054556 46 H 2.430930 5.949797 8.104782 5.641434 4.783640 47 H 5.825221 9.773107 11.613739 3.480217 8.841412 48 H 4.823491 7.867382 10.068066 3.484217 7.180860 11 12 13 14 15 11 C 0.000000 12 C 2.538496 0.000000 13 C 2.515053 2.524767 0.000000 14 C 1.526069 3.888527 3.060663 0.000000 15 C 1.499714 2.868818 3.845153 2.480511 0.000000 16 C 3.168594 3.064109 1.389568 3.855414 4.479604 17 C 3.533068 3.651867 1.392078 3.570341 4.868481 18 C 3.658557 4.379396 5.854677 4.256920 2.213491 19 C 4.437557 4.368993 2.442822 4.866649 5.811283 20 C 4.707034 4.806686 2.431240 4.633873 6.122182 21 C 4.792798 2.524227 3.430117 5.995280 5.369257 22 C 3.902505 4.463126 6.132562 4.768435 2.429784 23 C 5.048449 5.069171 2.784761 5.166778 6.493563 24 C 4.915331 5.512602 6.982354 5.284864 3.572067 25 C 5.581786 3.462198 4.001745 6.489790 6.151897 26 C 6.144960 6.632021 8.272695 6.568002 4.715685 27 C 5.182547 5.789468 6.988592 5.294078 4.101923 28 C 7.329023 7.766964 9.368908 7.625675 5.958204 29 C 6.539881 7.058705 8.252350 6.555445 5.483567 30 C 7.503576 7.958229 9.365011 7.624985 6.284058 31 C 8.874943 9.284765 10.660782 8.922754 7.692795 32 H 1.090880 2.809128 2.625459 2.155663 2.109989 33 H 2.844652 1.088695 3.443186 4.158925 2.616660 34 H 2.714960 1.085756 2.892559 4.194675 3.002514 35 H 2.150360 4.149841 3.527816 1.086875 2.711773 36 H 2.164053 4.222396 2.686168 1.088764 3.431129 37 H 2.158408 4.687450 3.998166 1.088520 2.728758 38 H 3.215794 2.421640 2.686890 3.748128 3.731452 39 H 3.707797 3.897959 2.123209 3.545510 4.880642 40 H 5.156521 5.039458 3.415590 5.661715 6.461151 41 H 5.581444 5.720911 3.413921 5.320844 6.971649 42 H 4.942465 2.860467 3.751228 6.231412 5.507204 43 H 4.934706 5.319731 7.125658 5.814191 3.486009 44 H 6.436695 4.441753 4.784937 7.210328 7.007535 45 H 6.333787 6.787732 8.540545 6.890762 4.844478 46 H 4.523218 5.208238 6.143617 4.515509 3.689435 47 H 8.268635 8.659362 10.350616 8.605577 6.853879 48 H 6.998433 7.507204 8.500683 6.868312 6.111730 16 17 18 19 20 16 C 0.000000 17 C 2.365560 0.000000 18 C 6.609595 6.740495 0.000000 19 C 1.380113 2.779822 7.964463 0.000000 20 C 2.748352 1.387906 8.077702 2.420130 0.000000 21 C 3.403694 4.186503 6.813809 4.133313 4.808754 22 C 6.622830 7.216330 1.368381 7.975844 8.488043 23 C 2.358244 2.380527 8.590469 1.383505 1.382231 24 C 7.874423 7.707515 1.466548 9.219154 9.076376 25 C 4.524061 4.149376 7.326531 5.121461 4.782237 26 C 9.084595 9.061520 2.503694 10.445483 10.428357 27 C 8.062737 7.476379 2.472132 9.353583 8.843805 28 C 10.271833 10.045316 3.768937 11.623255 11.422829 29 C 9.376687 8.636213 3.748388 10.648853 9.990777 30 C 10.408202 9.860349 4.259000 11.721106 11.229851 31 C 11.749330 11.072639 5.686351 13.046256 12.430192 32 H 2.760104 3.818146 4.307009 3.974579 4.782656 33 H 4.116604 4.454622 3.604147 5.439857 5.705489 34 H 2.946679 4.202092 4.625091 4.234119 5.204235 35 H 4.575030 3.790984 4.032885 5.593929 4.954333 36 H 3.406549 2.927009 5.315123 4.182062 3.783917 37 H 4.574500 4.562149 4.305638 5.527321 5.512787 38 H 3.955935 2.860649 4.878681 5.004554 4.169086 39 H 3.341518 1.079698 6.513835 3.859450 2.144279 40 H 2.146748 3.858614 8.628253 1.078840 3.401820 41 H 3.827805 2.159751 8.836507 3.390162 1.079585 42 H 3.340011 4.693284 7.042509 4.005043 5.207619 43 H 7.534458 8.247802 2.209219 8.878799 9.507671 44 H 5.393142 4.665087 8.066185 5.862309 5.180677 45 H 9.210232 9.456101 2.733765 10.576569 10.799680 46 H 7.297383 6.517225 2.654532 8.541394 7.871276 47 H 11.202580 11.073105 4.642835 12.564025 12.450322 48 H 9.711928 8.715426 4.613279 10.926534 10.033104 21 22 23 24 25 21 C 0.000000 22 C 6.781147 0.000000 23 C 4.762876 8.794760 0.000000 24 C 7.860742 2.533792 9.730094 0.000000 25 C 2.084643 7.646702 5.212897 8.085841 0.000000 26 C 8.902693 3.025319 11.030889 1.398366 9.201898 27 C 8.063810 3.762572 9.671346 1.398310 7.946262 28 C 9.972705 4.404342 12.122907 2.416849 10.066908 29 C 9.229124 4.942754 10.895183 2.416985 8.929227 30 C 10.125327 5.206196 12.066558 2.792691 9.947000 31 C 11.374573 6.610303 13.329632 4.220061 11.051885 32 H 4.770804 4.224927 4.819210 5.677229 5.910569 33 H 3.242558 3.771135 6.090399 4.622181 3.878733 34 H 2.644427 4.388268 5.189562 5.903620 4.125544 35 H 6.310524 4.835399 5.722164 4.810327 6.487704 36 H 5.976578 5.788656 4.311393 6.336368 6.422470 37 H 6.866075 4.696241 5.915817 5.334546 7.509200 38 H 3.743908 5.582385 5.055918 5.569782 3.224214 39 H 4.673745 7.180654 3.364822 7.310311 4.230415 40 H 4.582292 8.491448 2.155714 9.946839 5.816072 41 H 5.642535 9.351837 2.135837 9.736837 5.295012 42 H 1.077179 6.807481 4.889519 8.204179 3.141120 43 H 7.496292 1.076223 9.761251 2.939736 8.429112 44 H 3.125153 8.495552 5.740822 8.696552 1.076924 45 H 9.021896 2.729752 11.281277 2.155504 9.541427 46 H 7.459201 4.018843 8.762218 2.137947 7.236287 47 H 10.821288 5.065657 13.113568 3.397070 10.974056 48 H 9.579314 5.880274 11.039942 3.397295 9.060509 26 27 28 29 30 26 C 0.000000 27 C 2.408608 0.000000 28 C 1.381250 2.781872 0.000000 29 C 2.781317 1.382088 2.419763 0.000000 30 C 2.405200 2.405338 1.398567 1.397413 0.000000 31 C 3.709600 3.711032 2.447253 2.448145 1.427372 32 H 6.800467 6.111987 8.059713 7.485782 8.364276 33 H 5.690730 4.934819 6.788167 6.166243 6.997852 34 H 6.912173 6.393802 8.141184 7.704827 8.495848 35 H 6.152178 4.568103 7.076582 5.746347 6.907459 36 H 7.639093 6.262883 8.677404 7.488791 8.616270 37 H 6.506129 5.480478 7.581820 6.718277 7.678806 38 H 6.880509 5.238101 7.735117 6.312452 7.492041 39 H 8.692630 6.900909 9.568311 7.968324 9.250835 40 H 11.116282 10.187558 12.342799 11.510266 12.528511 41 H 11.113415 9.372438 12.033346 10.439548 11.731366 42 H 9.180257 8.565061 10.330611 9.786516 10.611303 43 H 2.918857 4.305466 4.251418 5.305012 5.287325 44 H 9.815587 8.415276 10.578132 9.288186 10.340084 45 H 1.080954 3.393255 2.126601 3.862193 3.379742 46 H 3.381853 1.079838 3.861592 2.143359 3.389277 47 H 2.141369 3.862179 1.080329 3.397393 2.150283 48 H 3.861732 2.142070 3.397542 1.080433 2.149114 31 32 33 34 35 31 C 0.000000 32 H 9.760935 0.000000 33 H 8.313398 3.325794 0.000000 34 H 9.863544 2.569106 1.773808 0.000000 35 H 8.143020 3.051598 4.222812 4.677732 0.000000 36 H 9.884409 2.507821 4.711285 4.520029 1.771445 37 H 8.977030 2.481491 4.887976 4.824525 1.768630 38 H 8.660618 4.021656 2.531333 3.477065 3.442049 39 H 10.394775 4.262253 4.486625 4.650956 3.445745 40 H 13.880254 4.513407 6.118160 4.701122 6.479495 41 H 12.867170 5.750350 6.554444 6.206680 5.499569 42 H 11.907405 4.687720 3.636754 2.543329 6.702480 43 H 6.621400 5.159803 4.587981 5.148780 5.893543 44 H 11.356058 6.844902 4.765057 5.173412 7.097487 45 H 4.571788 6.837865 5.876425 6.902138 6.632741 46 H 4.588492 5.534157 4.466973 5.915763 3.691163 47 H 2.665294 8.939761 7.665344 8.966856 8.100237 48 H 2.666909 8.006987 6.667869 8.254286 5.949673 36 37 38 39 40 36 H 0.000000 37 H 1.768441 0.000000 38 H 3.923945 4.785688 0.000000 39 H 3.033049 4.591055 2.400169 0.000000 40 H 5.010183 6.201101 5.974665 4.938208 0.000000 41 H 4.426513 6.192825 4.726613 2.497050 4.284211 42 H 6.212816 6.991458 4.555098 5.337172 4.218483 43 H 6.831753 5.670632 6.556755 8.232242 9.328193 44 H 7.098455 8.263551 3.742668 4.590280 6.585326 45 H 7.971175 6.744938 7.389385 9.198735 11.160025 46 H 5.410182 4.840008 4.354366 5.887330 9.425716 47 H 9.670319 8.505762 8.753678 10.621768 13.247004 48 H 7.712167 7.105293 6.418399 7.943205 11.844146 41 42 43 44 45 41 H 0.000000 42 H 6.127271 0.000000 43 H 10.390385 7.453510 0.000000 44 H 5.494762 4.153360 9.281338 0.000000 45 H 11.557209 9.178794 2.262071 10.233135 0.000000 46 H 8.354139 8.021863 4.767931 7.677727 4.279861 47 H 13.082134 11.134006 4.703992 11.493297 2.451568 48 H 10.376242 10.224252 6.321958 9.308045 4.942584 46 47 48 46 H 0.000000 47 H 4.941914 0.000000 48 H 2.477798 4.287845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892448 0.0624077 0.0604922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472423325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074094408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000192 -0.000648 -0.000314 Rot= 1.000000 0.000123 -0.000013 0.000012 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3585 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2374 715. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107146 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016633 -0.000000897 0.000003340 2 9 -0.000030568 0.000013697 0.000018419 3 9 -0.000024011 -0.000002562 -0.000011831 4 8 -0.000011951 0.000005260 0.000011012 5 7 -0.000043779 0.000023678 -0.000009701 6 7 -0.000006445 0.000016893 -0.000009708 7 7 0.000011060 -0.000011858 -0.000001495 8 7 -0.000031095 0.000019858 0.000010658 9 7 0.000004215 0.000016147 -0.000003526 10 6 -0.000011988 -0.000018627 0.000026743 11 6 -0.000002830 -0.000012281 -0.000014127 12 6 0.000017022 -0.000009297 0.000000296 13 6 0.000011944 -0.000002470 -0.000009490 14 6 0.000004371 0.000012854 0.000016747 15 6 -0.000007915 -0.000012665 -0.000008909 16 6 0.000015462 -0.000003429 -0.000017221 17 6 0.000000203 0.000008241 0.000005915 18 6 0.000022157 0.000005640 0.000003544 19 6 -0.000035580 -0.000007105 -0.000016647 20 6 0.000004430 0.000009095 -0.000009199 21 6 0.000030695 0.000003101 0.000011016 22 6 -0.000012772 -0.000013437 -0.000008986 23 6 0.000040089 -0.000002202 0.000039571 24 6 -0.000019749 -0.000000365 -0.000013478 25 6 0.000020432 -0.000019604 0.000004015 26 6 -0.000008811 0.000002654 0.000003702 27 6 0.000000086 -0.000017291 0.000034433 28 6 0.000018901 0.000007452 -0.000013978 29 6 0.000010322 0.000013009 -0.000018208 30 6 -0.000011189 0.000004962 0.000013911 31 6 0.000002725 -0.000012110 0.000006816 32 1 0.000017158 0.000007457 -0.000016608 33 1 -0.000005622 0.000001998 0.000000979 34 1 0.000017447 0.000001443 -0.000001933 35 1 0.000000941 0.000002150 -0.000008848 36 1 -0.000000494 -0.000001681 -0.000007678 37 1 0.000005436 -0.000001027 -0.000006371 38 1 -0.000001828 -0.000003984 0.000001083 39 1 -0.000001965 0.000001486 -0.000008589 40 1 0.000004223 -0.000003850 -0.000000903 41 1 0.000004529 0.000000909 0.000000881 42 1 0.000000250 -0.000030183 -0.000004172 43 1 -0.000004777 -0.000008846 0.000000515 44 1 -0.000004457 0.000000783 0.000009391 45 1 0.000002579 0.000005673 -0.000002308 46 1 0.000000772 0.000007005 -0.000005563 47 1 -0.000004715 0.000000874 0.000000076 48 1 -0.000001538 0.000003452 0.000006412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043779 RMS 0.000013384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064278 RMS 0.000010569 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.94D-07 DEPred=-2.85D-07 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.45D-02 DXMaxT set to 1.73D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00185 0.00403 0.00475 0.00685 0.00827 Eigenvalues --- 0.00946 0.01136 0.01317 0.01549 0.01711 Eigenvalues --- 0.01742 0.01810 0.01845 0.01955 0.02038 Eigenvalues --- 0.02113 0.02120 0.02148 0.02183 0.02190 Eigenvalues --- 0.02222 0.02225 0.02228 0.02242 0.02256 Eigenvalues --- 0.02261 0.02284 0.02288 0.02312 0.02315 Eigenvalues --- 0.02329 0.02396 0.02453 0.02527 0.02564 Eigenvalues --- 0.02770 0.03220 0.03980 0.04730 0.04908 Eigenvalues --- 0.05284 0.05550 0.05678 0.05762 0.05854 Eigenvalues --- 0.06200 0.06927 0.07958 0.09274 0.12700 Eigenvalues --- 0.15289 0.15735 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16024 0.16063 0.16526 0.16786 Eigenvalues --- 0.17972 0.19077 0.19396 0.21998 0.22419 Eigenvalues --- 0.22727 0.22916 0.23139 0.23601 0.24043 Eigenvalues --- 0.24093 0.24536 0.24780 0.24946 0.24995 Eigenvalues --- 0.24998 0.25179 0.25297 0.25402 0.26441 Eigenvalues --- 0.27511 0.28391 0.29529 0.29736 0.30253 Eigenvalues --- 0.32011 0.32745 0.33131 0.34037 0.34945 Eigenvalues --- 0.34962 0.34978 0.35149 0.35259 0.35834 Eigenvalues --- 0.35884 0.35934 0.35952 0.35991 0.36043 Eigenvalues --- 0.36143 0.36250 0.36273 0.36367 0.36468 Eigenvalues --- 0.36586 0.39792 0.41323 0.42135 0.42890 Eigenvalues --- 0.43489 0.44477 0.45178 0.46079 0.46487 Eigenvalues --- 0.47133 0.47342 0.48007 0.48182 0.48263 Eigenvalues --- 0.48777 0.48945 0.49507 0.49953 0.52747 Eigenvalues --- 0.53408 0.53760 0.55787 0.57147 0.60225 Eigenvalues --- 0.62224 0.65961 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.29879440D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82500 0.28021 0.10965 -0.16796 -0.05498 RFO-DIIS coefs: -0.13378 0.02964 0.07530 0.03404 0.00290 Iteration 1 RMS(Cart)= 0.00281525 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29752 0.00000 0.00018 -0.00011 0.00007 3.29759 R2 3.23490 -0.00002 0.00005 -0.00007 -0.00003 3.23487 R3 2.55748 0.00001 0.00008 -0.00003 0.00005 2.55753 R4 2.52955 0.00003 -0.00014 0.00012 -0.00002 2.52953 R5 2.65436 -0.00001 -0.00005 0.00004 -0.00001 2.65435 R6 1.83604 -0.00000 -0.00003 0.00001 -0.00002 1.83602 R7 2.55096 -0.00001 -0.00001 -0.00000 -0.00002 2.55094 R8 2.72922 0.00001 -0.00019 0.00012 -0.00007 2.72915 R9 2.53229 -0.00002 0.00009 -0.00010 -0.00001 2.53229 R10 2.44498 0.00001 -0.00008 0.00007 -0.00001 2.44497 R11 2.59858 0.00002 0.00004 -0.00000 0.00004 2.59862 R12 2.49547 -0.00000 -0.00001 0.00001 0.00000 2.49547 R13 2.49333 0.00001 -0.00009 0.00009 0.00000 2.49333 R14 2.55404 0.00002 0.00004 0.00001 0.00005 2.55409 R15 2.19048 0.00001 0.00000 0.00001 0.00001 2.19048 R16 2.93655 -0.00000 0.00015 -0.00010 0.00004 2.93659 R17 2.91663 -0.00001 -0.00008 0.00004 -0.00004 2.91659 R18 2.88443 0.00001 0.00009 -0.00007 0.00002 2.88445 R19 2.88385 -0.00001 0.00005 -0.00007 -0.00002 2.88383 R20 2.83405 -0.00000 0.00002 -0.00002 -0.00000 2.83405 R21 2.06146 -0.00002 0.00007 -0.00005 0.00001 2.06148 R22 2.05734 -0.00000 0.00001 -0.00002 -0.00001 2.05733 R23 2.05178 -0.00001 -0.00007 0.00003 -0.00004 2.05174 R24 2.62590 0.00003 -0.00007 0.00005 -0.00002 2.62588 R25 2.63065 0.00000 0.00012 -0.00007 0.00005 2.63070 R26 2.05390 0.00000 0.00001 0.00001 0.00002 2.05391 R27 2.05747 0.00000 -0.00003 0.00003 -0.00000 2.05746 R28 2.05700 0.00000 -0.00001 0.00001 0.00000 2.05701 R29 2.60803 0.00002 -0.00003 0.00005 0.00002 2.60805 R30 2.62276 -0.00001 -0.00007 0.00002 -0.00005 2.62272 R31 2.04033 0.00000 -0.00001 0.00001 0.00001 2.04034 R32 2.58587 -0.00000 -0.00003 0.00002 -0.00001 2.58585 R33 2.77137 -0.00001 0.00002 -0.00004 -0.00002 2.77136 R34 2.61445 -0.00003 0.00004 -0.00007 -0.00003 2.61441 R35 2.03871 -0.00000 0.00001 -0.00001 0.00000 2.03871 R36 2.61204 0.00000 0.00006 -0.00002 0.00004 2.61207 R37 2.04012 -0.00000 0.00002 -0.00002 0.00000 2.04012 R38 2.03557 0.00000 -0.00001 0.00001 0.00000 2.03557 R39 2.03377 -0.00000 0.00002 -0.00002 0.00000 2.03377 R40 2.64253 0.00000 -0.00001 0.00001 -0.00000 2.64253 R41 2.64242 -0.00002 0.00010 -0.00010 -0.00000 2.64242 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61018 0.00001 -0.00002 0.00004 0.00002 2.61020 R44 2.04271 -0.00000 0.00000 -0.00001 -0.00001 2.04270 R45 2.61177 0.00001 -0.00006 0.00006 0.00000 2.61177 R46 2.04060 0.00000 -0.00002 0.00002 0.00000 2.04060 R47 2.64291 -0.00001 0.00005 -0.00006 -0.00001 2.64290 R48 2.04153 -0.00000 0.00001 -0.00002 -0.00001 2.04152 R49 2.64073 -0.00000 0.00002 -0.00001 0.00001 2.64074 R50 2.04172 -0.00001 0.00002 -0.00003 -0.00001 2.04171 R51 2.69734 0.00000 -0.00004 0.00004 -0.00000 2.69734 A1 1.55884 0.00000 -0.00004 0.00002 -0.00002 1.55882 A2 1.86658 -0.00000 -0.00011 0.00008 -0.00003 1.86655 A3 2.09244 -0.00000 -0.00014 0.00007 -0.00007 2.09237 A4 1.91175 0.00002 0.00004 -0.00000 0.00004 1.91179 A5 2.26967 -0.00002 0.00011 -0.00007 0.00003 2.26970 A6 1.95527 -0.00001 0.00006 -0.00005 0.00000 1.95527 A7 1.78940 -0.00002 -0.00003 0.00001 -0.00002 1.78939 A8 1.79077 -0.00002 0.00006 -0.00007 -0.00000 1.79077 A9 1.87175 -0.00001 0.00027 -0.00017 0.00010 1.87185 A10 1.89754 -0.00000 0.00005 -0.00014 -0.00009 1.89745 A11 1.93038 -0.00002 -0.00007 -0.00014 -0.00021 1.93017 A12 1.92130 0.00000 -0.00039 0.00028 -0.00011 1.92119 A13 1.91055 0.00002 -0.00019 0.00016 -0.00003 1.91052 A14 1.93141 0.00000 0.00032 0.00001 0.00033 1.93174 A15 1.93689 0.00000 0.00015 -0.00004 0.00011 1.93700 A16 1.94663 -0.00000 -0.00009 0.00005 -0.00004 1.94660 A17 1.85438 0.00000 -0.00017 0.00005 -0.00012 1.85426 A18 1.92204 -0.00000 0.00002 -0.00005 -0.00003 1.92201 A19 1.91642 0.00000 0.00008 -0.00000 0.00008 1.91650 A20 1.88553 -0.00000 0.00001 -0.00001 -0.00000 1.88553 A21 1.92945 -0.00001 -0.00000 -0.00000 -0.00001 1.92944 A22 1.90285 0.00000 0.00003 -0.00006 -0.00003 1.90282 A23 1.88137 0.00000 0.00017 -0.00002 0.00014 1.88151 A24 1.88826 0.00000 -0.00008 -0.00004 -0.00012 1.88814 A25 1.95339 0.00000 -0.00006 0.00015 0.00008 1.95347 A26 1.90805 -0.00001 -0.00005 -0.00003 -0.00007 1.90797 A27 2.13980 0.00006 0.00022 -0.00001 0.00021 2.14001 A28 2.10983 -0.00005 -0.00016 -0.00000 -0.00017 2.10967 A29 2.03355 -0.00001 -0.00006 0.00001 -0.00005 2.03351 A30 1.91322 0.00000 -0.00008 0.00005 -0.00003 1.91319 A31 1.93022 0.00000 0.00005 0.00000 0.00005 1.93027 A32 1.92264 0.00000 -0.00001 0.00002 0.00001 1.92265 A33 1.90276 -0.00000 0.00004 -0.00005 -0.00001 1.90275 A34 1.89862 -0.00000 0.00002 -0.00002 -0.00000 1.89862 A35 1.89591 -0.00000 -0.00001 0.00000 -0.00001 1.89590 A36 1.98655 -0.00000 -0.00003 0.00003 -0.00000 1.98655 A37 2.11872 -0.00001 0.00007 -0.00007 -0.00000 2.11872 A38 2.17788 0.00001 -0.00003 0.00004 0.00001 2.17788 A39 2.07509 0.00004 0.00002 0.00002 0.00004 2.07513 A40 2.04796 -0.00004 -0.00005 -0.00003 -0.00008 2.04788 A41 2.16012 -0.00000 0.00003 0.00001 0.00003 2.16015 A42 2.12902 0.00001 0.00004 -0.00002 0.00002 2.12904 A43 2.05690 0.00000 -0.00018 0.00013 -0.00005 2.05686 A44 2.09724 -0.00001 0.00014 -0.00011 0.00003 2.09727 A45 1.99962 -0.00000 -0.00002 0.00001 -0.00002 1.99960 A46 2.07276 0.00001 0.00001 0.00000 0.00001 2.07277 A47 2.21079 -0.00000 0.00001 -0.00000 0.00001 2.21079 A48 2.04463 -0.00000 0.00006 -0.00006 0.00000 2.04463 A49 2.11429 -0.00000 -0.00001 -0.00000 -0.00001 2.11427 A50 2.12426 0.00000 -0.00005 0.00006 0.00001 2.12428 A51 2.06801 0.00000 0.00002 -0.00001 0.00001 2.06802 A52 2.12330 -0.00000 0.00004 -0.00005 -0.00000 2.12330 A53 2.09188 0.00000 -0.00007 0.00006 -0.00001 2.09187 A54 1.92731 0.00000 -0.00007 0.00005 -0.00002 1.92729 A55 2.14079 -0.00002 -0.00015 -0.00004 -0.00018 2.14061 A56 2.21507 0.00002 0.00022 -0.00001 0.00020 2.21528 A57 1.92448 0.00001 0.00004 -0.00000 0.00004 1.92451 A58 2.10883 -0.00001 0.00004 -0.00006 -0.00002 2.10881 A59 2.24988 0.00000 -0.00008 0.00006 -0.00002 2.24986 A60 2.06784 0.00000 0.00005 -0.00002 0.00003 2.06787 A61 2.08430 -0.00001 0.00004 -0.00005 -0.00001 2.08429 A62 2.13104 0.00001 -0.00009 0.00007 -0.00002 2.13102 A63 2.12609 0.00000 -0.00004 0.00004 -0.00000 2.12609 A64 2.08169 0.00001 -0.00001 0.00001 -0.00000 2.08169 A65 2.07541 -0.00001 0.00005 -0.00005 0.00000 2.07541 A66 2.00530 0.00001 -0.00002 0.00002 -0.00000 2.00530 A67 2.12275 -0.00000 -0.00001 0.00003 0.00002 2.12277 A68 2.15513 -0.00001 0.00002 -0.00004 -0.00002 2.15510 A69 2.10832 0.00000 -0.00003 0.00003 0.00000 2.10832 A70 2.09850 0.00000 0.00000 -0.00000 0.00000 2.09850 A71 2.07633 -0.00001 0.00003 -0.00003 -0.00000 2.07633 A72 2.10753 0.00001 -0.00004 0.00005 0.00001 2.10753 A73 2.07143 0.00000 -0.00002 0.00002 -0.00000 2.07143 A74 2.10423 -0.00001 0.00006 -0.00006 -0.00001 2.10422 A75 2.09122 -0.00000 -0.00001 -0.00000 -0.00001 2.09121 A76 2.10149 -0.00000 0.00001 -0.00001 -0.00000 2.10149 A77 2.09046 0.00000 -0.00000 0.00001 0.00001 2.09047 A78 2.09182 -0.00000 -0.00000 -0.00001 -0.00001 2.09181 A79 2.10126 0.00000 0.00001 -0.00001 0.00001 2.10126 A80 2.09011 0.00000 -0.00001 0.00001 0.00000 2.09011 A81 2.09207 0.00000 0.00003 -0.00002 0.00001 2.09208 A82 2.09422 -0.00000 -0.00004 0.00002 -0.00002 2.09420 A83 2.09689 0.00000 0.00001 -0.00000 0.00001 2.09690 A84 3.14077 0.00001 -0.00003 0.00016 0.00013 3.14090 A85 3.14190 -0.00001 -0.00017 -0.00044 -0.00061 3.14129 D1 0.00552 -0.00000 0.00005 -0.00009 -0.00004 0.00548 D2 -3.12736 0.00000 0.00007 -0.00001 0.00006 -3.12730 D3 -0.00523 0.00000 -0.00003 0.00010 0.00007 -0.00516 D4 3.13430 0.00000 -0.00005 0.00006 0.00001 3.13431 D5 -2.87201 0.00000 -0.00010 -0.00022 -0.00032 -2.87232 D6 -0.79508 -0.00000 -0.00039 -0.00005 -0.00044 -0.79552 D7 1.32891 -0.00001 -0.00000 -0.00022 -0.00022 1.32869 D8 3.02516 0.00000 0.00025 -0.00015 0.00010 3.02526 D9 0.01564 0.00000 0.00015 -0.00008 0.00007 0.01571 D10 -1.01531 -0.00000 -0.00082 0.00014 -0.00068 -1.01599 D11 1.05830 -0.00000 -0.00090 0.00005 -0.00085 1.05745 D12 3.12778 -0.00001 -0.00085 -0.00002 -0.00087 3.12691 D13 1.96346 -0.00000 -0.00071 0.00006 -0.00065 1.96281 D14 -2.24612 0.00000 -0.00079 -0.00003 -0.00082 -2.24694 D15 -0.17664 -0.00000 -0.00073 -0.00011 -0.00084 -0.17748 D16 -0.02219 -0.00000 -0.00016 0.00011 -0.00005 -0.02223 D17 3.12446 -0.00001 -0.00040 -0.00016 -0.00056 3.12390 D18 -3.01409 -0.00000 -0.00025 0.00018 -0.00007 -3.01416 D19 0.13256 -0.00001 -0.00049 -0.00009 -0.00058 0.13198 D20 -0.00413 0.00000 -0.00006 0.00006 -0.00001 -0.00413 D21 3.12841 -0.00000 -0.00008 -0.00003 -0.00011 3.12830 D22 -0.00007 0.00000 0.00004 0.00002 0.00006 -0.00000 D23 -3.13625 0.00000 0.00035 -0.00013 0.00021 -3.13603 D24 -0.00454 -0.00000 -0.00010 0.00002 -0.00007 -0.00462 D25 3.13142 -0.00000 -0.00001 -0.00003 -0.00004 3.13138 D26 0.01791 -0.00000 0.00009 -0.00009 -0.00000 0.01791 D27 -3.12901 0.00001 0.00035 0.00019 0.00054 -3.12847 D28 -0.00818 0.00000 0.00001 0.00004 0.00005 -0.00813 D29 3.13916 0.00000 -0.00008 0.00009 0.00001 3.13917 D30 -0.90917 0.00001 0.00119 0.00000 0.00119 -0.90798 D31 1.24090 0.00001 0.00126 -0.00005 0.00120 1.24211 D32 -2.99165 0.00000 0.00112 -0.00001 0.00111 -2.99054 D33 -2.97072 0.00001 0.00119 0.00011 0.00130 -2.96942 D34 -0.82065 0.00001 0.00126 0.00005 0.00131 -0.81934 D35 1.22998 0.00001 0.00112 0.00010 0.00122 1.23120 D36 1.18579 -0.00001 0.00116 -0.00019 0.00098 1.18677 D37 -2.94733 -0.00001 0.00123 -0.00024 0.00099 -2.94633 D38 -0.89669 -0.00001 0.00109 -0.00020 0.00090 -0.89580 D39 1.28795 0.00000 0.00084 -0.00006 0.00078 1.28873 D40 -0.79449 0.00000 0.00086 0.00004 0.00090 -0.79360 D41 -2.89777 0.00000 0.00101 0.00000 0.00101 -2.89675 D42 -2.94965 -0.00001 0.00097 -0.00019 0.00079 -2.94887 D43 1.25108 -0.00001 0.00099 -0.00009 0.00090 1.25199 D44 -0.85219 -0.00001 0.00114 -0.00012 0.00102 -0.85117 D45 -0.83541 0.00002 0.00069 0.00020 0.00089 -0.83453 D46 -2.91786 0.00002 0.00071 0.00030 0.00101 -2.91686 D47 1.26205 0.00002 0.00086 0.00027 0.00112 1.26317 D48 -3.03530 0.00002 0.00148 0.00037 0.00184 -3.03345 D49 0.10812 0.00001 0.00195 0.00010 0.00205 0.11017 D50 1.18921 0.00003 0.00130 0.00057 0.00186 1.19107 D51 -1.95056 0.00002 0.00177 0.00030 0.00207 -1.94849 D52 -0.93138 0.00001 0.00171 0.00011 0.00181 -0.92957 D53 2.21204 0.00000 0.00218 -0.00016 0.00202 2.21405 D54 1.12876 -0.00000 0.00031 -0.00039 -0.00008 1.12868 D55 -0.96973 -0.00000 0.00028 -0.00036 -0.00007 -0.96981 D56 -3.06578 -0.00001 0.00028 -0.00038 -0.00010 -3.06588 D57 -1.03539 -0.00000 0.00030 -0.00039 -0.00009 -1.03548 D58 -3.13389 -0.00000 0.00028 -0.00036 -0.00008 -3.13397 D59 1.05325 -0.00000 0.00027 -0.00038 -0.00011 1.05314 D60 -3.10953 0.00000 0.00023 -0.00034 -0.00011 -3.10964 D61 1.07515 0.00000 0.00021 -0.00031 -0.00011 1.07505 D62 -1.02089 0.00000 0.00020 -0.00033 -0.00013 -1.02102 D63 1.85228 0.00000 0.00145 0.00025 0.00170 1.85397 D64 -1.27961 0.00001 0.00146 0.00034 0.00181 -1.27780 D65 -2.27241 0.00000 0.00159 0.00020 0.00179 -2.27062 D66 0.87889 0.00001 0.00160 0.00030 0.00190 0.88079 D67 -0.17946 0.00000 0.00170 0.00017 0.00186 -0.17760 D68 2.97184 0.00001 0.00171 0.00026 0.00198 2.97381 D69 0.00629 0.00001 0.00037 0.00007 0.00043 0.00672 D70 3.14010 -0.00000 0.00036 -0.00013 0.00023 3.14033 D71 -3.13706 0.00002 -0.00009 0.00032 0.00023 -3.13682 D72 -0.00324 0.00001 -0.00009 0.00013 0.00004 -0.00321 D73 3.14105 0.00000 -0.00045 0.00017 -0.00028 3.14077 D74 0.00638 0.00000 -0.00070 0.00037 -0.00033 0.00605 D75 0.00117 -0.00001 -0.00001 -0.00008 -0.00009 0.00109 D76 -3.13349 -0.00000 -0.00026 0.00012 -0.00014 -3.13363 D77 3.13672 -0.00001 0.00014 -0.00028 -0.00014 3.13658 D78 -0.00164 -0.00001 0.00011 -0.00022 -0.00010 -0.00175 D79 0.00280 -0.00000 0.00014 -0.00009 0.00006 0.00285 D80 -3.13557 0.00000 0.00012 -0.00003 0.00009 -3.13547 D81 0.00116 0.00000 0.00004 -0.00000 0.00004 0.00120 D82 -3.14105 0.00000 -0.00002 0.00009 0.00007 -3.14098 D83 3.13567 -0.00000 0.00030 -0.00020 0.00009 3.13577 D84 -0.00653 -0.00000 0.00023 -0.00011 0.00012 -0.00641 D85 0.00420 -0.00000 -0.00000 -0.00009 -0.00009 0.00411 D86 -3.13511 -0.00000 0.00002 -0.00005 -0.00003 -3.13514 D87 3.13988 -0.00000 -0.00033 0.00008 -0.00026 3.13962 D88 0.00056 -0.00000 -0.00031 0.00012 -0.00019 0.00037 D89 -3.02922 -0.00001 0.00052 -0.00053 -0.00001 -3.02923 D90 0.11252 -0.00001 0.00070 -0.00063 0.00007 0.11259 D91 0.11851 -0.00001 0.00086 -0.00070 0.00016 0.11867 D92 -3.02293 -0.00001 0.00104 -0.00081 0.00024 -3.02270 D93 3.14144 0.00000 -0.00006 0.00004 -0.00002 3.14142 D94 -0.00023 -0.00000 -0.00010 -0.00000 -0.00010 -0.00033 D95 -0.00340 -0.00000 -0.00003 -0.00002 -0.00006 -0.00346 D96 3.13812 -0.00001 -0.00008 -0.00006 -0.00014 3.13798 D97 3.13985 -0.00000 -0.00003 0.00000 -0.00002 3.13983 D98 -0.00166 0.00000 0.00001 0.00004 0.00006 -0.00161 D99 -0.00114 -0.00000 0.00004 -0.00009 -0.00005 -0.00119 D100 3.14053 0.00000 0.00008 -0.00005 0.00003 3.14056 D101 -3.13734 -0.00000 0.00024 -0.00014 0.00010 -3.13724 D102 0.01328 -0.00000 0.00025 -0.00017 0.00008 0.01335 D103 0.00410 -0.00000 0.00007 -0.00004 0.00003 0.00413 D104 -3.12847 -0.00000 0.00007 -0.00007 0.00000 -3.12847 D105 3.13833 0.00000 -0.00023 0.00013 -0.00010 3.13823 D106 -0.00112 0.00000 -0.00017 0.00011 -0.00006 -0.00118 D107 -0.00312 0.00000 -0.00006 0.00003 -0.00003 -0.00315 D108 3.14062 0.00000 0.00001 0.00001 0.00001 3.14064 D109 -0.00243 0.00000 -0.00002 0.00001 -0.00002 -0.00244 D110 -3.13959 -0.00000 -0.00003 0.00001 -0.00002 -3.13960 D111 3.13025 0.00000 -0.00003 0.00003 0.00001 3.13026 D112 -0.00691 0.00000 -0.00003 0.00004 0.00001 -0.00690 D113 0.00048 0.00000 0.00001 0.00001 0.00002 0.00050 D114 -3.14009 -0.00000 0.00004 -0.00003 0.00002 -3.14007 D115 3.13989 -0.00000 -0.00006 0.00003 -0.00003 3.13986 D116 -0.00069 -0.00000 -0.00003 -0.00000 -0.00003 -0.00071 D117 -0.00027 0.00000 -0.00003 0.00003 0.00000 -0.00027 D118 -3.13988 0.00000 -0.00005 0.00004 -0.00001 -3.13989 D119 3.13691 0.00000 -0.00003 0.00003 0.00001 3.13692 D120 -0.00269 0.00000 -0.00005 0.00004 -0.00001 -0.00270 D121 0.00124 -0.00000 0.00004 -0.00004 -0.00000 0.00124 D122 3.14084 -0.00000 0.00006 -0.00005 0.00001 3.14085 D123 -3.14137 -0.00000 0.00000 -0.00001 -0.00000 -3.14137 D124 -0.00177 -0.00000 0.00003 -0.00001 0.00001 -0.00176 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.013041 0.000006 NO RMS Displacement 0.002816 0.000004 NO Predicted change in Energy=-1.236085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735819 -1.588999 2.606051 2 9 0 -3.553255 -0.919500 1.743758 3 9 0 -6.929538 -0.949311 -1.487760 4 8 0 -0.781650 0.294191 -1.226320 5 7 0 -2.161923 1.986180 0.794631 6 7 0 1.557437 -1.052901 0.243792 7 7 0 -1.951163 2.721794 -0.317430 8 7 0 -3.768999 3.465304 0.785246 9 7 0 8.635860 0.817596 -1.739912 10 6 0 -1.499610 -0.194038 -0.122178 11 6 0 -0.867664 -1.557943 0.271839 12 6 0 -1.361186 0.809981 1.041802 13 6 0 -2.967927 -0.399657 -0.484965 14 6 0 -0.773224 -2.485743 -0.936104 15 6 0 0.486070 -1.378719 0.891857 16 6 0 -3.928638 -0.755281 0.453882 17 6 0 -3.409418 -0.238196 -1.795298 18 6 0 2.648902 -0.944110 1.073159 19 6 0 -5.261954 -0.945811 0.152712 20 6 0 -4.738547 -0.420260 -2.150943 21 6 0 -3.255531 2.433155 1.427015 22 6 0 2.388482 -1.197334 2.392441 23 6 0 -5.642546 -0.770991 -1.165859 24 6 0 3.943031 -0.573276 0.491395 25 6 0 -2.939813 3.596171 -0.274022 26 6 0 5.118701 -0.572921 1.248512 27 6 0 4.007267 -0.209135 -0.857137 28 6 0 6.325699 -0.214934 0.680288 29 6 0 5.210032 0.149646 -1.435761 30 6 0 6.378247 0.149569 -0.668916 31 6 0 7.623929 0.518139 -1.260369 32 1 0 -1.527813 -1.994551 1.022580 33 1 0 -0.315026 1.102046 1.115915 34 1 0 -1.682480 0.382196 1.986574 35 1 0 -0.089724 -2.063406 -1.668070 36 1 0 -1.751084 -2.615161 -1.397023 37 1 0 -0.400684 -3.461989 -0.631080 38 1 0 -1.004780 1.235598 -1.315378 39 1 0 -2.679413 0.030750 -2.543974 40 1 0 -5.973441 -1.216409 0.917212 41 1 0 -5.075047 -0.294189 -3.168970 42 1 0 -3.626449 1.985092 2.333643 43 1 0 3.062465 -1.173490 3.231152 44 1 0 -3.058038 4.352936 -1.031052 45 1 0 5.095683 -0.862423 2.289719 46 1 0 3.097329 -0.211550 -1.438567 47 1 0 7.230451 -0.218652 1.270638 48 1 0 5.252758 0.431354 -2.477942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425826 0.000000 3 F 8.713564 4.673637 0.000000 4 O 4.531687 4.239835 6.277833 0.000000 5 N 4.945711 3.358515 6.046203 2.975268 0.000000 6 N 2.557875 5.327932 8.662433 3.073632 4.834571 7 N 5.860849 4.480426 6.295308 2.843782 1.349899 8 N 7.011041 4.493528 5.885948 4.798605 2.184168 9 N 9.332189 12.795624 15.667392 9.446016 11.152651 10 C 3.792927 2.868007 5.649723 1.404623 2.456125 11 C 2.832079 3.128347 6.341367 2.383753 3.809097 12 C 3.549564 2.879064 6.363988 2.397139 1.444202 13 C 4.968566 2.362213 4.123358 2.410569 2.824752 14 C 3.953255 4.166935 6.369078 2.795055 4.992196 15 C 1.745009 4.153645 7.799886 2.982015 4.282974 16 C 5.204237 1.353388 3.579528 3.718603 3.279176 17 C 6.195122 3.606907 3.604374 2.740865 3.634807 18 C 2.534863 6.238354 9.914880 4.311574 5.639877 19 C 6.511978 2.334903 2.339229 4.848965 4.314953 20 C 7.345995 4.101567 2.349500 4.125822 4.594165 21 C 5.787808 3.380719 5.782328 4.211346 1.340028 22 C 1.711819 5.983496 10.096681 5.036845 5.778749 23 C 7.455199 3.585117 1.338569 4.976604 4.853890 24 C 3.973622 7.608061 11.057632 5.101534 6.626706 25 C 6.977900 4.983877 6.168669 4.058030 2.083076 26 C 4.699466 8.692997 12.360781 6.456842 7.730620 27 C 4.959846 8.026878 10.979948 4.829426 6.753270 28 C 6.069874 9.960979 13.451433 7.376230 8.769134 29 C 6.275166 9.383369 12.189322 5.997083 7.917906 30 C 6.751668 10.276120 13.378161 7.183017 8.857179 31 C 8.175286 11.662806 14.629031 8.408631 10.106487 32 H 2.792111 2.403799 6.047559 3.294336 4.037360 33 H 3.250615 3.868716 7.398578 2.521196 2.072667 34 H 3.180807 2.291980 6.432381 3.337952 2.055081 35 H 4.378893 4.994511 6.932299 2.496431 5.172818 36 H 4.823101 3.998449 5.440559 3.071363 5.113167 37 H 3.908805 4.694977 7.047935 3.822085 5.900606 38 H 5.136696 4.527415 6.317144 0.971579 2.520812 39 H 6.388283 4.477859 4.487725 2.325322 3.903561 40 H 6.928576 2.574613 2.601798 5.816471 4.979886 41 H 8.294189 5.180903 2.587430 4.749036 5.421854 42 H 5.646035 2.964790 5.841596 4.860593 2.124476 43 H 2.444724 6.785617 11.052534 6.066330 6.573764 44 H 7.932746 5.978578 6.581103 4.657626 3.120525 45 H 4.431296 8.666340 12.604873 6.945741 7.938682 46 H 4.881909 7.406662 10.054092 3.917562 6.121840 47 H 6.770629 10.816808 14.444650 8.407827 9.659428 48 H 7.094473 9.858672 12.300205 6.164369 8.252558 6 7 8 9 10 6 N 0.000000 7 N 5.183972 0.000000 8 N 7.005588 2.252383 0.000000 9 N 7.585375 10.850553 12.933187 0.000000 10 C 3.196422 2.957043 4.400492 10.313497 0.000000 11 C 2.477291 4.453915 5.823602 10.000365 1.553975 12 C 3.553239 2.418805 3.593623 10.376845 1.543394 13 C 4.629982 3.287146 4.146453 11.734755 1.526384 14 C 2.979458 5.374825 6.881328 10.004450 2.538114 15 C 1.293820 4.921045 6.448375 8.841328 2.524809 16 C 5.498157 4.073743 4.236581 12.851198 2.558713 17 C 5.430588 3.615542 4.528181 12.091588 2.539419 18 C 1.375129 6.044269 7.792001 6.845483 4.381962 19 C 6.820840 4.963234 4.699675 14.136509 3.846552 20 C 6.765679 4.582989 4.965767 13.437857 3.828548 21 C 6.059477 2.197220 1.319412 12.411472 3.519290 22 C 2.308287 6.444803 7.889096 7.756675 4.737845 23 C 7.342094 5.152250 5.026249 14.377970 4.311156 24 C 2.445896 6.800972 8.710447 5.379210 5.490231 25 C 6.489011 1.320548 1.351564 11.994395 4.057454 26 C 3.731279 7.955520 9.773080 4.820231 6.769371 27 C 2.815254 6.662171 8.756098 4.822586 5.555726 28 C 4.860971 8.838906 10.745143 3.501476 7.866375 29 C 4.196245 7.690860 9.825959 3.503564 6.845650 30 C 5.051651 8.724618 10.773824 2.586524 7.904279 31 C 6.444610 9.870544 11.944419 1.159155 9.221803 32 H 3.318430 4.921257 5.906713 10.901366 2.133802 33 H 2.985048 2.712012 4.198126 9.399735 2.148476 34 H 3.948905 3.294593 3.911816 10.979272 2.193700 35 H 2.718359 5.309174 7.079722 9.189187 2.805726 36 H 4.009893 5.448729 6.768038 10.944862 2.747782 37 H 3.225421 6.382909 7.831916 10.059994 3.485128 38 H 3.772691 2.024925 4.126150 9.659032 1.926771 39 H 5.186216 3.567852 4.905820 11.371062 2.703250 40 H 7.562694 5.763029 5.176429 14.987633 4.705394 41 H 7.497495 5.194812 5.610291 13.829940 4.698587 42 H 6.361569 3.221413 2.146830 12.973863 3.911919 43 H 3.347233 7.273386 8.612187 7.729077 5.746014 44 H 7.221558 2.096438 2.142965 12.237171 4.891802 45 H 4.091611 8.324775 9.978740 5.620787 7.054210 46 H 2.430940 5.945480 8.100065 5.641390 4.781740 47 H 5.825244 9.770886 11.610126 3.480287 8.840504 48 H 4.823510 7.861960 10.062075 3.484143 7.178803 11 12 13 14 15 11 C 0.000000 12 C 2.538399 0.000000 13 C 2.515051 2.525046 0.000000 14 C 1.526059 3.888394 3.061373 0.000000 15 C 1.499713 2.867969 3.845036 2.480476 0.000000 16 C 3.169695 3.063904 1.389556 3.857874 4.479972 17 C 3.532039 3.652817 1.392106 3.569202 4.867897 18 C 3.658571 4.377056 5.854310 4.257313 2.213503 19 C 4.438320 4.369128 2.442842 4.868841 5.811500 20 C 4.706159 4.807670 2.431256 4.633125 6.121593 21 C 4.792202 2.524208 3.429752 5.995142 5.368087 22 C 3.902497 4.462459 6.132444 4.768186 2.429779 23 C 5.048343 5.069841 2.784797 5.167539 6.493340 24 C 4.915340 5.509180 6.981745 5.285674 3.572070 25 C 5.581815 3.462126 4.001491 6.490157 6.151868 26 C 6.144975 6.629033 8.272153 6.568577 4.715695 27 C 5.182550 5.784882 6.987714 5.295496 4.101918 28 C 7.329050 7.763333 9.368213 7.626533 5.958223 29 C 6.539889 7.053741 8.251349 6.557003 5.483568 30 C 7.503589 7.953711 9.364105 7.626257 6.284061 31 C 8.874961 9.279949 10.659785 8.924160 7.692800 32 H 1.090887 2.809543 2.624940 2.155717 2.109991 33 H 2.844892 1.088690 3.443227 4.158480 2.616515 34 H 2.714476 1.085736 2.893470 4.194504 3.000306 35 H 2.150333 4.149262 3.528719 1.086883 2.711745 36 H 2.164080 4.222734 2.687195 1.088763 3.431125 37 H 2.158408 4.687304 3.998745 1.088522 2.728678 38 H 3.215887 2.421668 2.686558 3.747779 3.732181 39 H 3.706100 3.899066 2.123208 3.542815 4.879736 40 H 5.157723 5.039313 3.415596 5.664648 6.461600 41 H 5.580171 5.722111 3.413936 5.319237 6.970835 42 H 4.941157 2.860273 3.750364 6.230610 5.505160 43 H 4.934699 5.319407 7.125585 5.813823 3.486005 44 H 6.436905 4.441685 4.784712 7.210889 7.007863 45 H 6.333806 6.785675 8.540189 6.890948 4.844492 46 H 4.523210 5.203279 6.142644 4.517256 3.689421 47 H 8.268662 8.656019 10.349967 8.606289 6.853896 48 H 6.998440 7.501747 8.499541 6.870166 6.111728 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609326 6.740149 0.000000 19 C 1.380123 2.779811 7.964225 0.000000 20 C 2.748328 1.387882 8.077355 2.420121 0.000000 21 C 3.400909 4.188448 6.811274 4.131221 4.810727 22 C 6.622645 7.216145 1.368374 7.975515 8.487681 23 C 2.358239 2.380530 8.590185 1.383489 1.382251 24 C 7.873862 7.707124 1.466539 9.218744 9.076077 25 C 4.521367 4.151769 7.325488 5.118988 4.784349 26 C 9.083998 9.061216 2.503684 10.444991 10.428084 27 C 8.061987 7.475842 2.472122 9.353126 8.843517 28 C 10.271059 10.044978 3.768936 11.622660 11.422591 29 C 9.375763 8.635659 3.748382 10.648276 9.990521 30 C 10.407272 9.859893 4.258987 11.720462 11.229614 31 C 11.748279 11.072170 5.686336 13.045534 12.429986 32 H 2.761009 3.816498 4.307079 3.974965 4.781052 33 H 4.116569 4.454961 3.601867 5.439998 5.705903 34 H 2.947579 4.203541 4.621069 4.235480 5.206009 35 H 4.577241 3.790508 4.033266 5.596091 4.954256 36 H 3.409801 2.925518 5.315457 4.185047 3.782978 37 H 4.577103 4.560781 4.306289 5.529686 5.511729 38 H 3.955101 2.860888 4.879101 5.003735 4.169059 39 H 3.341489 1.079701 6.513443 3.859443 2.144275 40 H 2.146749 3.858604 8.628051 1.078841 3.401822 41 H 3.827782 2.159728 8.836144 3.390150 1.079585 42 H 3.336835 4.694494 7.039111 4.002691 5.209031 43 H 7.534165 8.247742 2.209204 8.878321 9.507371 44 H 5.390441 4.667551 8.065703 5.859630 5.182824 45 H 9.209785 9.455885 2.733757 10.576124 10.799401 46 H 7.296658 6.516573 2.654524 8.541014 7.870959 47 H 11.201800 11.072812 4.642830 12.563387 12.450092 48 H 9.710907 8.714792 4.613272 10.925937 10.032864 21 22 23 24 25 21 C 0.000000 22 C 6.779924 0.000000 23 C 4.763128 8.794355 0.000000 24 C 7.857054 2.533781 9.729793 0.000000 25 C 2.084662 7.647120 5.212700 8.083545 0.000000 26 C 8.899220 3.025320 11.030542 1.398365 9.199950 27 C 8.058988 3.762547 9.671085 1.398308 7.942437 28 C 9.968447 4.404345 12.122555 2.416856 10.064042 29 C 9.223647 4.942735 10.894901 2.416990 8.924581 30 C 10.120147 5.206177 12.066228 2.792688 9.942899 31 C 11.368904 6.610278 13.329297 4.220057 11.047163 32 H 4.770027 4.224860 4.818444 5.677351 5.910254 33 H 3.242716 3.771686 6.090750 4.618200 3.878414 34 H 2.644622 4.385473 5.191320 5.898717 4.125629 35 H 6.310384 4.835219 5.723320 4.811122 6.488235 36 H 5.976959 5.788461 4.312526 6.337063 6.422994 37 H 6.865757 4.695721 5.916467 5.335960 7.509480 38 H 3.744428 5.584023 5.055455 5.569317 3.225070 39 H 4.676774 7.180526 3.364840 7.309930 4.234704 40 H 4.578892 8.491079 2.155707 9.946424 5.812303 41 H 5.645539 9.351429 2.135848 9.736626 5.298570 42 H 1.077179 6.805196 4.889495 8.199766 3.141173 43 H 7.495323 1.076223 9.760785 2.939714 8.429902 44 H 3.125165 8.496492 5.740425 8.694848 1.076924 45 H 9.019305 2.729771 11.280910 2.155500 9.540494 46 H 7.454183 4.018813 8.762006 2.137946 7.232011 47 H 10.817224 5.065661 13.113186 3.397073 10.971468 48 H 9.573237 5.880249 11.039694 3.397297 9.054918 26 27 28 29 30 26 C 0.000000 27 C 2.408606 0.000000 28 C 1.381259 2.781876 0.000000 29 C 2.781324 1.382090 2.419771 0.000000 30 C 2.405198 2.405336 1.398562 1.397418 0.000000 31 C 3.709591 3.711033 2.447233 2.448152 1.427370 32 H 6.800604 6.112132 8.059891 7.485958 8.364460 33 H 5.687572 4.928930 6.784057 6.159901 6.992334 34 H 6.907463 6.388238 8.135962 7.698907 8.490056 35 H 6.152698 4.569603 7.077379 5.747955 6.908706 36 H 7.639603 6.264108 8.678175 7.490180 8.617418 37 H 6.507164 5.482900 7.583355 6.720978 7.681061 38 H 6.880501 5.236207 7.734510 6.310125 7.490425 39 H 8.692408 6.900338 9.568086 7.967786 9.250469 40 H 11.115729 10.187122 12.342120 11.509677 12.527805 41 H 11.113250 9.372312 12.033290 10.439533 11.731374 42 H 9.175979 8.559751 10.325645 9.780628 10.605586 43 H 2.918844 4.305431 4.251403 5.304979 5.287289 44 H 9.814252 8.411972 10.575852 9.283987 10.336484 45 H 1.080951 3.393249 2.126605 3.862196 3.379737 46 H 3.381853 1.079840 3.861597 2.143359 3.389277 47 H 2.141374 3.862179 1.080325 3.397400 2.150280 48 H 3.861735 2.142074 3.397544 1.080429 2.149117 31 32 33 34 35 31 C 0.000000 32 H 9.761140 0.000000 33 H 8.307508 3.326932 0.000000 34 H 9.857503 2.569462 1.773742 0.000000 35 H 8.144387 3.051629 4.221543 4.676993 0.000000 36 H 9.885703 2.507884 4.711130 4.520795 1.771445 37 H 8.979523 2.481609 4.887713 4.824196 1.768637 38 H 8.658660 4.021626 2.530768 3.477134 3.441678 39 H 10.394424 4.260086 4.486958 4.652231 3.443717 40 H 13.879445 4.514445 6.118200 4.702278 6.482222 41 H 12.867269 5.748321 6.554961 6.208594 5.498752 42 H 11.901256 4.686227 3.637053 2.543374 6.701677 43 H 6.621354 5.159707 4.589088 5.146225 5.893269 44 H 11.351770 6.844676 4.764648 5.173490 7.098318 45 H 4.571773 6.837985 5.874753 6.898149 6.632865 46 H 4.588498 5.534281 4.460390 5.910219 3.693149 47 H 2.665274 8.939940 7.661749 8.961803 8.100869 48 H 2.666921 8.007172 6.660770 8.248141 5.951624 36 37 38 39 40 36 H 0.000000 37 H 1.768436 0.000000 38 H 3.923262 4.785449 0.000000 39 H 3.029544 4.588136 2.401146 0.000000 40 H 5.014029 6.204470 5.973641 4.938201 0.000000 41 H 4.424414 6.190760 4.726851 2.497051 4.284214 42 H 6.212664 6.990410 4.555244 5.339240 4.214767 43 H 6.831447 5.669873 6.558744 8.232341 9.327580 44 H 7.099045 8.264052 3.743595 4.594952 6.581255 45 H 7.971347 6.745284 7.390133 9.198612 11.159506 46 H 5.411670 4.842879 4.351633 5.886542 9.425407 47 H 9.670969 8.507055 8.753362 10.621623 13.246251 48 H 7.713847 7.108475 6.415227 7.942555 11.843552 41 42 43 44 45 41 H 0.000000 42 H 6.129626 0.000000 43 H 10.390083 7.451425 0.000000 44 H 5.498616 4.153427 9.282689 0.000000 45 H 11.556985 9.175285 2.262086 10.232822 0.000000 46 H 8.353972 8.016483 4.767895 7.673926 4.279856 47 H 13.082090 11.129184 4.703981 11.491309 2.451571 48 H 10.376294 10.217914 6.321919 9.302775 4.942583 46 47 48 46 H 0.000000 47 H 4.941917 0.000000 48 H 2.477801 4.287847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892304 0.0624297 0.0605007 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3501914540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3103574643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000133 0.000355 0.000247 Rot= 1.000000 -0.000088 0.000005 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2781 2554. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107160 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007509 -0.000000154 -0.000016801 2 9 0.000000777 -0.000009741 -0.000007057 3 9 -0.000031020 -0.000004621 -0.000012157 4 8 0.000015474 0.000013463 -0.000002739 5 7 -0.000036667 0.000034028 -0.000011679 6 7 0.000008778 0.000020684 -0.000009526 7 7 0.000017665 -0.000005520 -0.000003146 8 7 -0.000027071 0.000022516 0.000007994 9 7 0.000002670 -0.000007868 -0.000000651 10 6 -0.000018156 -0.000026834 0.000024675 11 6 -0.000001854 0.000008173 -0.000017453 12 6 0.000012574 -0.000015281 0.000003401 13 6 0.000005408 0.000000772 -0.000020573 14 6 0.000001123 0.000009751 0.000011509 15 6 -0.000005162 -0.000015013 0.000018276 16 6 0.000010191 -0.000002153 0.000002161 17 6 0.000013554 0.000001894 0.000016224 18 6 0.000007240 0.000004269 -0.000005191 19 6 -0.000029521 -0.000006379 -0.000014345 20 6 -0.000014924 0.000002065 -0.000008475 21 6 0.000030734 -0.000018258 0.000001122 22 6 -0.000006886 -0.000013373 -0.000000377 23 6 0.000052174 0.000004667 0.000026561 24 6 -0.000013696 -0.000001902 -0.000015125 25 6 0.000008276 -0.000026775 0.000017498 26 6 -0.000003341 0.000007197 0.000000314 27 6 -0.000000936 -0.000013207 0.000029422 28 6 0.000005887 0.000000998 -0.000009816 29 6 0.000013015 0.000008189 -0.000012048 30 6 -0.000005670 -0.000012229 0.000011239 31 6 -0.000000037 0.000032969 0.000001266 32 1 0.000001519 0.000002808 -0.000002506 33 1 -0.000000718 -0.000003201 -0.000000726 34 1 -0.000000782 0.000005493 0.000008778 35 1 -0.000001770 0.000000857 -0.000004540 36 1 -0.000003525 -0.000000020 -0.000008284 37 1 0.000002806 -0.000000613 -0.000004774 38 1 -0.000004922 -0.000002332 0.000003118 39 1 -0.000005431 0.000000076 -0.000006689 40 1 0.000004626 -0.000003421 -0.000001238 41 1 0.000003791 0.000002636 0.000001269 42 1 -0.000003703 -0.000002515 0.000001578 43 1 -0.000004461 -0.000006941 0.000000140 44 1 -0.000003841 0.000000045 0.000009057 45 1 0.000002630 0.000004582 0.000000333 46 1 -0.000000041 0.000006313 -0.000004917 47 1 -0.000002696 0.000000124 0.000000854 48 1 -0.000001592 0.000003779 0.000004043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052174 RMS 0.000012647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033302 RMS 0.000006436 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.42D-07 DEPred=-1.24D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.34D-03 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00211 0.00392 0.00421 0.00562 0.00777 Eigenvalues --- 0.00853 0.01139 0.01317 0.01557 0.01701 Eigenvalues --- 0.01751 0.01825 0.01845 0.02022 0.02065 Eigenvalues --- 0.02109 0.02122 0.02180 0.02189 0.02217 Eigenvalues --- 0.02225 0.02228 0.02237 0.02254 0.02258 Eigenvalues --- 0.02261 0.02285 0.02287 0.02314 0.02322 Eigenvalues --- 0.02334 0.02430 0.02526 0.02560 0.02693 Eigenvalues --- 0.02854 0.03383 0.03991 0.04813 0.04949 Eigenvalues --- 0.05227 0.05541 0.05678 0.05767 0.05871 Eigenvalues --- 0.06296 0.06898 0.07999 0.09264 0.12901 Eigenvalues --- 0.15340 0.15637 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16007 0.16044 0.16121 0.16562 0.16977 Eigenvalues --- 0.17932 0.18878 0.19550 0.22005 0.22379 Eigenvalues --- 0.22570 0.23097 0.23333 0.23586 0.24048 Eigenvalues --- 0.24211 0.24573 0.24796 0.24967 0.24988 Eigenvalues --- 0.25015 0.25169 0.25286 0.25554 0.26866 Eigenvalues --- 0.27768 0.28593 0.29658 0.29900 0.30303 Eigenvalues --- 0.32431 0.33259 0.33294 0.33927 0.34946 Eigenvalues --- 0.34960 0.34976 0.35126 0.35264 0.35847 Eigenvalues --- 0.35916 0.35928 0.35941 0.35998 0.36053 Eigenvalues --- 0.36152 0.36195 0.36367 0.36408 0.36472 Eigenvalues --- 0.36590 0.39728 0.41433 0.42139 0.42880 Eigenvalues --- 0.43475 0.44491 0.45211 0.46129 0.46493 Eigenvalues --- 0.47292 0.47647 0.48035 0.48161 0.48225 Eigenvalues --- 0.48779 0.48983 0.49460 0.50193 0.52658 Eigenvalues --- 0.53335 0.53615 0.55899 0.56548 0.60571 Eigenvalues --- 0.62573 0.66144 1.28643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.30955232D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51756 0.28939 -0.36998 -0.36385 -0.04868 RFO-DIIS coefs: -0.08679 0.09956 -0.02563 -0.01649 0.00491 Iteration 1 RMS(Cart)= 0.00237612 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 -0.00002 0.00028 -0.00016 0.00012 3.29771 R2 3.23487 -0.00001 -0.00004 -0.00002 -0.00006 3.23481 R3 2.55753 -0.00000 0.00005 -0.00003 0.00002 2.55755 R4 2.52953 0.00003 -0.00008 0.00009 0.00001 2.52954 R5 2.65435 0.00001 -0.00010 0.00006 -0.00004 2.65431 R6 1.83602 -0.00000 -0.00001 0.00000 -0.00000 1.83601 R7 2.55094 -0.00001 -0.00004 0.00001 -0.00003 2.55091 R8 2.72915 0.00002 -0.00005 0.00007 0.00002 2.72916 R9 2.53229 -0.00001 0.00001 -0.00004 -0.00003 2.53226 R10 2.44497 0.00002 -0.00007 0.00005 -0.00002 2.44494 R11 2.59862 0.00000 0.00008 -0.00002 0.00006 2.59868 R12 2.49547 -0.00000 0.00000 -0.00001 -0.00001 2.49546 R13 2.49333 0.00001 0.00001 0.00001 0.00002 2.49335 R14 2.55409 0.00001 0.00005 -0.00001 0.00004 2.55413 R15 2.19048 0.00000 0.00002 -0.00001 0.00001 2.19050 R16 2.93659 -0.00002 0.00013 -0.00009 0.00004 2.93663 R17 2.91659 0.00001 -0.00005 0.00002 -0.00003 2.91656 R18 2.88445 -0.00000 -0.00003 0.00004 0.00001 2.88446 R19 2.88383 -0.00001 -0.00002 -0.00001 -0.00003 2.88381 R20 2.83405 -0.00000 -0.00003 0.00001 -0.00001 2.83403 R21 2.06148 -0.00000 0.00002 -0.00005 -0.00002 2.06145 R22 2.05733 -0.00000 -0.00001 0.00001 -0.00001 2.05732 R23 2.05174 0.00000 0.00001 0.00000 0.00001 2.05175 R24 2.62588 0.00000 -0.00013 0.00010 -0.00004 2.62584 R25 2.63070 -0.00001 0.00009 -0.00005 0.00004 2.63074 R26 2.05391 -0.00000 0.00001 -0.00001 -0.00000 2.05391 R27 2.05746 0.00001 -0.00003 0.00003 -0.00001 2.05746 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60805 0.00001 0.00001 0.00002 0.00004 2.60809 R30 2.62272 0.00000 -0.00007 0.00004 -0.00003 2.62268 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58585 0.00001 -0.00003 0.00002 -0.00001 2.58584 R33 2.77136 -0.00000 -0.00002 0.00000 -0.00002 2.77134 R34 2.61441 -0.00002 -0.00001 -0.00003 -0.00004 2.61437 R35 2.03871 -0.00000 0.00001 -0.00001 -0.00000 2.03871 R36 2.61207 -0.00000 0.00008 -0.00005 0.00004 2.61211 R37 2.04012 -0.00000 0.00001 -0.00001 -0.00000 2.04012 R38 2.03557 -0.00000 -0.00001 0.00001 -0.00000 2.03557 R39 2.03377 -0.00000 -0.00000 -0.00000 -0.00000 2.03376 R40 2.64253 0.00000 0.00002 0.00000 0.00002 2.64255 R41 2.64242 -0.00002 0.00002 -0.00003 -0.00001 2.64241 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61020 0.00000 0.00002 -0.00001 0.00001 2.61022 R44 2.04270 -0.00000 -0.00003 0.00001 -0.00002 2.04268 R45 2.61177 0.00001 -0.00002 0.00003 0.00001 2.61178 R46 2.04060 0.00000 -0.00002 0.00001 -0.00001 2.04059 R47 2.64290 -0.00001 0.00000 -0.00001 -0.00001 2.64289 R48 2.04152 -0.00000 -0.00001 0.00000 -0.00001 2.04151 R49 2.64074 -0.00000 0.00002 -0.00002 0.00000 2.64074 R50 2.04171 -0.00000 -0.00001 -0.00000 -0.00001 2.04170 R51 2.69734 0.00001 -0.00004 0.00003 -0.00001 2.69733 A1 1.55882 0.00000 -0.00006 0.00004 -0.00002 1.55880 A2 1.86655 -0.00001 0.00006 -0.00002 0.00004 1.86659 A3 2.09237 -0.00001 -0.00002 -0.00001 -0.00003 2.09234 A4 1.91179 0.00001 -0.00006 0.00009 0.00003 1.91182 A5 2.26970 -0.00000 0.00018 -0.00011 0.00007 2.26977 A6 1.95527 -0.00001 0.00004 -0.00002 0.00002 1.95530 A7 1.78939 -0.00002 0.00012 -0.00013 -0.00001 1.78938 A8 1.79077 -0.00002 0.00005 -0.00007 -0.00002 1.79075 A9 1.87185 0.00000 0.00005 -0.00011 -0.00006 1.87179 A10 1.89745 -0.00002 0.00020 -0.00024 -0.00005 1.89740 A11 1.93017 0.00000 0.00010 -0.00006 0.00004 1.93021 A12 1.92119 0.00001 -0.00000 0.00010 0.00010 1.92129 A13 1.91052 -0.00001 -0.00023 0.00022 -0.00001 1.91051 A14 1.93174 0.00001 -0.00010 0.00008 -0.00002 1.93172 A15 1.93700 -0.00000 0.00004 -0.00001 0.00002 1.93702 A16 1.94660 0.00000 -0.00000 0.00000 -0.00000 1.94660 A17 1.85426 -0.00000 -0.00015 0.00011 -0.00004 1.85422 A18 1.92201 0.00000 -0.00015 0.00010 -0.00005 1.92196 A19 1.91650 -0.00000 0.00010 -0.00007 0.00003 1.91652 A20 1.88553 -0.00000 0.00017 -0.00013 0.00004 1.88557 A21 1.92944 -0.00000 -0.00000 -0.00005 -0.00005 1.92939 A22 1.90282 -0.00000 -0.00005 -0.00002 -0.00007 1.90275 A23 1.88151 -0.00000 0.00007 -0.00004 0.00003 1.88154 A24 1.88814 -0.00001 0.00016 -0.00008 0.00007 1.88821 A25 1.95347 0.00001 -0.00010 0.00016 0.00006 1.95353 A26 1.90797 -0.00000 -0.00007 0.00003 -0.00004 1.90793 A27 2.14001 -0.00000 -0.00001 0.00003 0.00002 2.14003 A28 2.10967 0.00001 0.00002 -0.00002 -0.00000 2.10966 A29 2.03351 -0.00000 -0.00001 -0.00001 -0.00002 2.03349 A30 1.91319 0.00000 0.00003 0.00001 0.00004 1.91323 A31 1.93027 0.00000 0.00000 0.00002 0.00003 1.93030 A32 1.92265 -0.00000 -0.00003 0.00001 -0.00002 1.92263 A33 1.90275 -0.00000 0.00004 -0.00004 -0.00000 1.90275 A34 1.89862 -0.00000 -0.00005 0.00000 -0.00005 1.89857 A35 1.89590 -0.00000 0.00000 -0.00001 -0.00000 1.89589 A36 1.98655 0.00000 -0.00003 0.00001 -0.00003 1.98652 A37 2.11872 -0.00001 0.00007 -0.00007 0.00001 2.11872 A38 2.17788 0.00000 -0.00004 0.00006 0.00002 2.17790 A39 2.07513 -0.00000 -0.00005 0.00007 0.00001 2.07515 A40 2.04788 -0.00000 0.00002 -0.00006 -0.00004 2.04783 A41 2.16015 0.00000 0.00004 -0.00001 0.00003 2.16018 A42 2.12904 -0.00000 -0.00001 0.00001 -0.00000 2.12904 A43 2.05686 0.00001 -0.00006 0.00009 0.00003 2.05689 A44 2.09727 -0.00001 0.00007 -0.00010 -0.00003 2.09724 A45 1.99960 -0.00000 -0.00004 0.00000 -0.00004 1.99956 A46 2.07277 0.00000 0.00004 -0.00000 0.00004 2.07281 A47 2.21079 0.00000 0.00000 -0.00000 0.00000 2.21080 A48 2.04463 -0.00001 0.00001 -0.00003 -0.00002 2.04461 A49 2.11427 0.00000 -0.00001 -0.00000 -0.00002 2.11425 A50 2.12428 0.00001 0.00000 0.00003 0.00004 2.12431 A51 2.06802 -0.00000 0.00003 -0.00002 0.00001 2.06803 A52 2.12330 -0.00000 -0.00001 -0.00001 -0.00002 2.12328 A53 2.09187 0.00000 -0.00002 0.00003 0.00001 2.09188 A54 1.92729 0.00000 0.00001 -0.00002 -0.00001 1.92728 A55 2.14061 0.00000 -0.00020 0.00012 -0.00007 2.14054 A56 2.21528 -0.00001 0.00019 -0.00011 0.00008 2.21536 A57 1.92451 0.00000 0.00009 -0.00003 0.00006 1.92457 A58 2.10881 -0.00001 -0.00009 -0.00000 -0.00009 2.10872 A59 2.24986 0.00000 -0.00000 0.00004 0.00003 2.24990 A60 2.06787 -0.00000 0.00004 -0.00002 0.00002 2.06790 A61 2.08429 -0.00001 0.00001 -0.00004 -0.00002 2.08427 A62 2.13102 0.00001 -0.00006 0.00006 -0.00000 2.13102 A63 2.12609 0.00000 0.00001 0.00000 0.00001 2.12609 A64 2.08169 0.00000 0.00002 0.00002 0.00004 2.08173 A65 2.07541 -0.00001 -0.00002 -0.00003 -0.00005 2.07536 A66 2.00530 0.00002 -0.00012 0.00012 0.00000 2.00530 A67 2.12277 -0.00001 0.00007 -0.00005 0.00002 2.12279 A68 2.15510 -0.00001 0.00005 -0.00007 -0.00002 2.15508 A69 2.10832 0.00000 0.00001 0.00001 0.00002 2.10834 A70 2.09850 0.00000 0.00003 0.00001 0.00004 2.09854 A71 2.07633 -0.00001 -0.00004 -0.00002 -0.00006 2.07627 A72 2.10753 0.00001 0.00003 0.00002 0.00005 2.10758 A73 2.07143 0.00000 0.00001 0.00002 0.00003 2.07146 A74 2.10422 -0.00001 -0.00004 -0.00004 -0.00008 2.10414 A75 2.09121 0.00000 -0.00002 0.00001 -0.00000 2.09121 A76 2.10149 -0.00000 -0.00000 -0.00002 -0.00002 2.10147 A77 2.09047 0.00000 0.00002 0.00001 0.00003 2.09050 A78 2.09181 -0.00000 -0.00002 -0.00000 -0.00002 2.09178 A79 2.10126 -0.00000 0.00001 -0.00001 -0.00000 2.10126 A80 2.09011 0.00000 0.00001 0.00001 0.00002 2.09014 A81 2.09208 -0.00000 0.00002 -0.00002 0.00001 2.09209 A82 2.09420 0.00000 -0.00004 0.00003 -0.00001 2.09419 A83 2.09690 -0.00000 0.00002 -0.00001 0.00000 2.09691 A84 3.14090 -0.00000 -0.00015 0.00012 -0.00004 3.14087 A85 3.14129 0.00002 -0.00009 0.00079 0.00070 3.14199 D1 0.00548 -0.00000 0.00004 -0.00002 0.00002 0.00550 D2 -3.12730 -0.00000 -0.00012 0.00013 0.00001 -3.12729 D3 -0.00516 0.00000 0.00001 -0.00002 -0.00002 -0.00518 D4 3.13431 0.00000 0.00039 -0.00005 0.00035 3.13466 D5 -2.87232 -0.00001 -0.00039 0.00022 -0.00017 -2.87250 D6 -0.79552 -0.00000 -0.00026 0.00014 -0.00011 -0.79564 D7 1.32869 0.00000 -0.00020 0.00005 -0.00015 1.32855 D8 3.02526 0.00000 0.00054 -0.00004 0.00051 3.02577 D9 0.01571 -0.00000 -0.00020 0.00018 -0.00003 0.01568 D10 -1.01599 0.00001 -0.00034 0.00049 0.00014 -1.01585 D11 1.05745 -0.00000 -0.00018 0.00034 0.00016 1.05761 D12 3.12691 -0.00001 -0.00026 0.00035 0.00009 3.12700 D13 1.96281 0.00001 0.00055 0.00024 0.00080 1.96361 D14 -2.24694 0.00000 0.00071 0.00010 0.00081 -2.24613 D15 -0.17748 -0.00000 0.00063 0.00010 0.00074 -0.17674 D16 -0.02223 0.00000 0.00023 -0.00021 0.00002 -0.02222 D17 3.12390 0.00000 -0.00039 0.00021 -0.00018 3.12373 D18 -3.01416 -0.00000 -0.00059 0.00002 -0.00058 -3.01473 D19 0.13198 -0.00000 -0.00121 0.00044 -0.00077 0.13121 D20 -0.00413 0.00000 -0.00008 0.00007 -0.00002 -0.00415 D21 3.12830 0.00000 0.00009 -0.00009 -0.00000 3.12830 D22 -0.00000 -0.00000 0.00009 -0.00009 0.00000 -0.00000 D23 -3.13603 -0.00000 -0.00015 -0.00008 -0.00023 -3.13626 D24 -0.00462 0.00000 0.00012 -0.00009 0.00003 -0.00459 D25 3.13138 0.00000 0.00006 -0.00004 0.00001 3.13140 D26 0.01791 0.00000 -0.00014 0.00014 -0.00000 0.01791 D27 -3.12847 0.00000 0.00050 -0.00030 0.00020 -3.12827 D28 -0.00813 -0.00000 0.00001 -0.00003 -0.00002 -0.00814 D29 3.13917 0.00000 0.00008 -0.00008 -0.00000 3.13917 D30 -0.90798 -0.00001 -0.00009 -0.00016 -0.00025 -0.90823 D31 1.24211 -0.00001 -0.00026 -0.00004 -0.00030 1.24180 D32 -2.99054 -0.00001 -0.00014 -0.00013 -0.00027 -2.99082 D33 -2.96942 0.00001 -0.00035 0.00014 -0.00021 -2.96963 D34 -0.81934 0.00001 -0.00052 0.00025 -0.00027 -0.81961 D35 1.23120 0.00001 -0.00040 0.00016 -0.00024 1.23096 D36 1.18677 -0.00001 -0.00007 -0.00017 -0.00024 1.18653 D37 -2.94633 -0.00001 -0.00024 -0.00005 -0.00030 -2.94663 D38 -0.89580 -0.00001 -0.00012 -0.00014 -0.00027 -0.89606 D39 1.28873 -0.00001 -0.00009 -0.00005 -0.00014 1.28860 D40 -0.79360 0.00000 -0.00012 0.00005 -0.00007 -0.79367 D41 -2.89675 -0.00000 -0.00007 -0.00003 -0.00010 -2.89685 D42 -2.94887 -0.00001 0.00009 -0.00026 -0.00018 -2.94905 D43 1.25199 -0.00000 0.00005 -0.00016 -0.00011 1.25188 D44 -0.85117 -0.00000 0.00010 -0.00024 -0.00014 -0.85131 D45 -0.83453 -0.00001 -0.00027 0.00013 -0.00014 -0.83467 D46 -2.91686 0.00000 -0.00030 0.00023 -0.00008 -2.91693 D47 1.26317 -0.00000 -0.00026 0.00015 -0.00010 1.26307 D48 -3.03345 -0.00000 -0.00086 0.00019 -0.00067 -3.03413 D49 0.11017 -0.00000 -0.00058 -0.00005 -0.00063 0.10954 D50 1.19107 -0.00000 -0.00084 0.00022 -0.00062 1.19045 D51 -1.94849 0.00000 -0.00056 -0.00002 -0.00058 -1.94906 D52 -0.92957 -0.00001 -0.00062 -0.00010 -0.00072 -0.93029 D53 2.21405 -0.00001 -0.00034 -0.00034 -0.00068 2.21338 D54 1.12868 0.00000 -0.00002 -0.00018 -0.00020 1.12849 D55 -0.96981 0.00000 -0.00009 -0.00015 -0.00024 -0.97005 D56 -3.06588 0.00000 -0.00008 -0.00016 -0.00024 -3.06612 D57 -1.03548 -0.00000 0.00006 -0.00024 -0.00017 -1.03565 D58 -3.13397 -0.00000 -0.00000 -0.00021 -0.00022 -3.13419 D59 1.05314 -0.00000 0.00000 -0.00022 -0.00022 1.05293 D60 -3.10964 -0.00000 -0.00012 -0.00009 -0.00021 -3.10986 D61 1.07505 -0.00000 -0.00019 -0.00007 -0.00026 1.07479 D62 -1.02102 -0.00000 -0.00018 -0.00008 -0.00026 -1.02128 D63 1.85397 0.00000 -0.00128 0.00019 -0.00109 1.85289 D64 -1.27780 0.00000 -0.00146 0.00036 -0.00110 -1.27890 D65 -2.27062 0.00000 -0.00134 0.00025 -0.00110 -2.27172 D66 0.88079 0.00000 -0.00153 0.00042 -0.00111 0.87968 D67 -0.17760 0.00000 -0.00121 0.00014 -0.00107 -0.17866 D68 2.97381 0.00000 -0.00139 0.00031 -0.00108 2.97273 D69 0.00672 -0.00000 0.00004 -0.00007 -0.00003 0.00669 D70 3.14033 0.00000 0.00014 -0.00013 0.00001 3.14034 D71 -3.13682 -0.00001 -0.00023 0.00017 -0.00007 -3.13689 D72 -0.00321 -0.00000 -0.00014 0.00010 -0.00003 -0.00324 D73 3.14077 0.00000 -0.00017 0.00019 0.00001 3.14078 D74 0.00605 0.00000 -0.00027 0.00029 0.00002 0.00607 D75 0.00109 0.00000 0.00010 -0.00004 0.00005 0.00114 D76 -3.13363 0.00000 -0.00000 0.00007 0.00006 -3.13357 D77 3.13658 0.00000 0.00020 -0.00016 0.00004 3.13662 D78 -0.00175 0.00000 0.00016 -0.00012 0.00003 -0.00171 D79 0.00285 -0.00000 0.00010 -0.00010 0.00000 0.00286 D80 -3.13547 -0.00000 0.00006 -0.00006 -0.00000 -3.13548 D81 0.00120 -0.00000 -0.00003 -0.00001 -0.00004 0.00116 D82 -3.14098 -0.00000 0.00003 0.00000 0.00003 -3.14095 D83 3.13577 -0.00000 0.00007 -0.00012 -0.00005 3.13571 D84 -0.00641 -0.00000 0.00013 -0.00011 0.00002 -0.00639 D85 0.00411 0.00000 -0.00005 0.00007 0.00002 0.00413 D86 -3.13514 -0.00000 -0.00048 0.00009 -0.00039 -3.13553 D87 3.13962 0.00000 0.00021 0.00006 0.00027 3.13989 D88 0.00037 0.00000 -0.00022 0.00008 -0.00013 0.00024 D89 -3.02923 -0.00001 -0.00215 -0.00043 -0.00257 -3.03180 D90 0.11259 -0.00001 -0.00224 -0.00038 -0.00262 0.10996 D91 0.11867 -0.00001 -0.00242 -0.00042 -0.00283 0.11583 D92 -3.02270 -0.00001 -0.00251 -0.00037 -0.00289 -3.02558 D93 3.14142 -0.00000 -0.00003 0.00003 0.00000 3.14142 D94 -0.00033 0.00000 -0.00003 0.00004 0.00001 -0.00032 D95 -0.00346 0.00000 0.00002 -0.00001 0.00001 -0.00345 D96 3.13798 0.00000 0.00002 -0.00000 0.00002 3.13799 D97 3.13983 0.00000 -0.00001 0.00002 0.00001 3.13984 D98 -0.00161 -0.00000 -0.00001 0.00002 0.00001 -0.00160 D99 -0.00119 0.00000 -0.00006 0.00001 -0.00006 -0.00125 D100 3.14056 -0.00000 -0.00006 0.00000 -0.00006 3.14050 D101 -3.13724 -0.00000 -0.00019 -0.00002 -0.00021 -3.13745 D102 0.01335 -0.00000 -0.00035 -0.00006 -0.00041 0.01295 D103 0.00413 -0.00000 -0.00009 -0.00007 -0.00016 0.00397 D104 -3.12847 -0.00000 -0.00025 -0.00010 -0.00035 -3.12882 D105 3.13823 0.00000 0.00018 0.00002 0.00019 3.13842 D106 -0.00118 0.00000 0.00017 0.00001 0.00019 -0.00099 D107 -0.00315 0.00000 0.00008 0.00006 0.00014 -0.00301 D108 3.14064 0.00000 0.00008 0.00006 0.00013 3.14077 D109 -0.00244 0.00000 0.00003 0.00004 0.00007 -0.00237 D110 -3.13960 -0.00000 -0.00003 -0.00000 -0.00003 -3.13963 D111 3.13026 0.00000 0.00019 0.00007 0.00027 3.13053 D112 -0.00690 0.00000 0.00013 0.00003 0.00016 -0.00673 D113 0.00050 -0.00000 -0.00001 -0.00002 -0.00004 0.00046 D114 -3.14007 -0.00000 -0.00006 0.00000 -0.00006 -3.14014 D115 3.13986 -0.00000 -0.00001 -0.00002 -0.00003 3.13983 D116 -0.00071 -0.00000 -0.00006 0.00000 -0.00006 -0.00077 D117 -0.00027 -0.00000 0.00004 -0.00000 0.00003 -0.00024 D118 -3.13989 -0.00000 0.00002 -0.00005 -0.00002 -3.13991 D119 3.13692 0.00000 0.00010 0.00004 0.00014 3.13706 D120 -0.00270 -0.00000 0.00008 -0.00000 0.00008 -0.00262 D121 0.00124 0.00000 -0.00005 -0.00000 -0.00005 0.00118 D122 3.14085 0.00000 -0.00003 0.00004 0.00000 3.14085 D123 -3.14137 -0.00000 0.00001 -0.00003 -0.00002 -3.14139 D124 -0.00176 0.00000 0.00002 0.00001 0.00003 -0.00172 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.015107 0.000006 NO RMS Displacement 0.002376 0.000004 NO Predicted change in Energy=-1.087572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735857 -1.587290 2.605989 2 9 0 -3.553413 -0.922363 1.742991 3 9 0 -6.929198 -0.950319 -1.489058 4 8 0 -0.781877 0.295775 -1.225432 5 7 0 -2.163310 1.986130 0.795803 6 7 0 1.557715 -1.052432 0.243505 7 7 0 -1.952503 2.722194 -0.315929 8 7 0 -3.770247 3.465397 0.787138 9 7 0 8.637263 0.813412 -1.740843 10 6 0 -1.499906 -0.193377 -0.121771 11 6 0 -0.867429 -1.557256 0.271561 12 6 0 -1.362224 0.810106 1.042737 13 6 0 -2.968054 -0.399452 -0.485003 14 6 0 -0.772608 -2.484417 -0.936823 15 6 0 0.486258 -1.377830 0.891609 16 6 0 -3.928684 -0.756781 0.453249 17 6 0 -3.409461 -0.236733 -1.795232 18 6 0 2.649140 -0.943306 1.072932 19 6 0 -5.261863 -0.947770 0.151672 20 6 0 -4.738416 -0.419160 -2.151270 21 6 0 -3.256833 2.432914 1.428438 22 6 0 2.388530 -1.195847 2.392302 23 6 0 -5.642361 -0.771610 -1.166724 24 6 0 3.943430 -0.573165 0.491107 25 6 0 -2.941073 3.596633 -0.272125 26 6 0 5.118511 -0.569638 1.249149 27 6 0 4.008518 -0.213010 -0.858447 28 6 0 6.325735 -0.212612 0.680782 29 6 0 5.211496 0.144801 -1.437241 30 6 0 6.379110 0.147789 -0.669486 31 6 0 7.625017 0.515376 -1.261066 32 1 0 -1.527418 -1.994453 1.022081 33 1 0 -0.316222 1.102591 1.117367 34 1 0 -1.683645 0.381786 1.987228 35 1 0 -0.089424 -2.061395 -1.668688 36 1 0 -1.750439 -2.614202 -1.397695 37 1 0 -0.399458 -3.460586 -0.632292 38 1 0 -1.005473 1.237103 -1.314137 39 1 0 -2.679527 0.033495 -2.543517 40 1 0 -5.973268 -1.219718 0.915769 41 1 0 -5.074822 -0.292132 -3.169208 42 1 0 -3.627779 1.984325 2.334792 43 1 0 3.062449 -1.171966 3.231061 44 1 0 -3.059270 4.353736 -1.028819 45 1 0 5.094881 -0.855712 2.291281 46 1 0 3.099066 -0.217720 -1.440617 47 1 0 7.229989 -0.213853 1.271895 48 1 0 5.254836 0.423359 -2.480236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425463 0.000000 3 F 8.713679 4.673633 0.000000 4 O 4.530920 4.239906 6.277882 0.000000 5 N 4.944822 3.359893 6.046239 2.975071 0.000000 6 N 2.557900 5.328133 8.662557 3.073944 4.835692 7 N 5.859738 4.481613 6.295322 2.843425 1.349881 8 N 7.010195 4.495899 5.887154 4.798676 2.184160 9 N 9.332232 12.796976 15.668084 9.447423 11.156264 10 C 3.792401 2.868039 5.649747 1.404601 2.456073 11 C 2.832134 3.127732 6.341387 2.383700 3.809162 12 C 3.548690 2.879776 6.363983 2.397067 1.444212 13 C 4.968314 2.362211 4.123377 2.410590 2.824726 14 C 3.953710 4.165848 6.368832 2.795148 4.992177 15 C 1.745071 4.153461 7.799956 2.981775 4.283178 16 C 5.204035 1.353397 3.579538 3.718634 3.279855 17 C 6.195031 3.606915 3.604372 2.740881 3.634209 18 C 2.534883 6.238676 9.915059 4.311575 5.640751 19 C 6.511935 2.334897 2.339232 4.849030 4.315519 20 C 7.345999 4.101551 2.349507 4.125834 4.593673 21 C 5.787075 3.383015 5.783106 4.211389 1.340013 22 C 1.711788 5.983568 10.096796 5.036310 5.778670 23 C 7.455223 3.585090 1.338576 4.976651 4.853909 24 C 3.973626 7.608666 11.057908 5.101969 6.628356 25 C 6.976848 4.985677 6.169347 4.057904 2.083053 26 C 4.699393 8.693133 12.360825 6.456553 7.730614 27 C 4.959967 8.028291 10.980661 4.831296 6.757530 28 C 6.069835 9.961405 13.451604 7.376331 8.769925 29 C 6.275284 9.384900 12.190095 5.999015 7.922420 30 C 6.751707 10.277173 13.378662 7.184060 8.859995 31 C 8.175320 11.663994 14.629608 8.409838 10.109658 32 H 2.792304 2.402862 6.047748 3.294281 4.037400 33 H 3.249357 3.869269 7.398604 2.521208 2.072626 34 H 3.180269 2.292703 6.432332 3.337929 2.055113 35 H 4.379353 4.993613 6.931757 2.496441 5.172733 36 H 4.823453 3.997117 5.440257 3.071767 5.113213 37 H 3.909558 4.693823 7.047907 3.822082 5.900622 38 H 5.135836 4.527839 6.317114 0.971577 2.520610 39 H 6.388209 4.477890 4.487703 2.325342 3.902605 40 H 6.928514 2.574571 2.601840 5.816528 4.980726 41 H 8.294234 5.180886 2.587436 4.749029 5.421134 42 H 5.645466 2.967253 5.842374 4.860612 2.124420 43 H 2.444635 6.785741 11.052676 6.065759 6.573629 44 H 7.931620 5.980328 6.581881 4.657490 3.120505 45 H 4.431178 8.665913 12.604697 6.944745 7.936867 46 H 4.882162 7.408601 10.055105 3.920676 6.127898 47 H 6.770516 10.816916 14.444646 8.407518 9.659226 48 H 7.094616 9.860622 12.301223 6.167067 8.258545 6 7 8 9 10 6 N 0.000000 7 N 5.184824 0.000000 8 N 7.006675 2.252399 0.000000 9 N 7.585448 10.854353 12.937157 0.000000 10 C 3.196944 2.956872 4.400817 10.314903 0.000000 11 C 2.477288 4.453787 5.824020 10.000450 1.553995 12 C 3.554414 2.418777 3.593672 10.379695 1.543377 13 C 4.630302 3.287035 4.147157 11.735909 1.526389 14 C 2.978953 5.374613 6.881727 10.003390 2.538137 15 C 1.293809 4.920965 6.448689 8.841393 2.524819 16 C 5.498361 4.074333 4.238321 12.852337 2.558717 17 C 5.430898 3.614735 4.528197 12.092531 2.539439 18 C 1.375161 6.044828 7.792745 6.845510 4.382270 19 C 6.820999 4.963784 4.701571 14.137506 3.846583 20 C 6.765888 4.582345 4.966022 13.438618 3.828549 21 C 6.060658 2.197220 1.319424 12.415178 3.519566 22 C 2.308278 6.444387 7.888871 7.756718 4.737662 23 C 7.342254 5.152239 5.027386 14.378789 4.311173 24 C 2.445944 6.802405 8.711970 5.379244 5.490880 25 C 6.489898 1.320543 1.351588 11.998388 4.057554 26 C 3.731445 7.955179 9.772665 4.820218 6.769375 27 C 2.815202 6.666597 8.760583 4.822598 5.557500 28 C 4.861124 8.839442 10.745600 3.501450 7.866710 29 C 4.196235 7.695659 9.830866 3.503583 6.847462 30 C 5.051726 8.727447 10.776721 2.586526 7.905396 31 C 6.444681 9.873815 11.947795 1.159160 9.223045 32 H 3.318377 4.921150 5.907236 10.901311 2.133782 33 H 2.986536 2.711985 4.197879 9.403079 2.148512 34 H 3.950186 3.294591 3.911877 10.982075 2.193730 35 H 2.718006 5.308836 7.079898 9.188297 2.805691 36 H 4.009556 5.448685 6.768651 10.943977 2.747934 37 H 3.224399 6.382695 7.832384 10.057747 3.485150 38 H 3.773347 2.024544 4.126091 9.661467 1.926778 39 H 5.186613 3.566485 4.905190 11.371996 2.703300 40 H 7.562779 5.763879 5.178818 14.988623 4.705404 41 H 7.497680 5.193865 5.610135 13.830536 4.698579 42 H 6.362760 3.221385 2.146883 12.977407 3.912152 43 H 3.347238 7.272919 8.611830 7.729173 5.745798 44 H 7.222327 2.096443 2.142973 12.241313 4.891890 45 H 4.091898 8.322534 9.976218 5.620718 7.053561 46 H 2.430798 5.952005 8.106523 5.641365 4.784401 47 H 5.825418 9.770348 11.609352 3.480270 8.840463 48 H 4.823425 7.868582 10.068855 3.484201 7.181174 11 12 13 14 15 11 C 0.000000 12 C 2.538491 0.000000 13 C 2.515060 2.525017 0.000000 14 C 1.526044 3.888468 3.061243 0.000000 15 C 1.499707 2.868238 3.845069 2.480411 0.000000 16 C 3.169394 3.064204 1.389536 3.857181 4.479908 17 C 3.532328 3.652550 1.392127 3.569586 4.868043 18 C 3.658605 4.377946 5.854555 4.257053 2.213538 19 C 4.438119 4.369360 2.442860 4.868215 5.811484 20 C 4.706369 4.807436 2.431258 4.633336 6.121713 21 C 4.792606 2.524246 3.430298 5.995497 5.368490 22 C 3.902490 4.462435 6.132383 4.768257 2.429781 23 C 5.048354 5.069824 2.784809 5.167306 6.493397 24 C 4.915383 5.510689 6.982233 5.285157 3.572104 25 C 5.581950 3.462133 4.001842 6.490242 6.151923 26 C 6.145124 6.629195 8.272169 6.568877 4.715801 27 C 5.182544 5.788449 6.989047 5.293826 4.101928 28 C 7.329197 7.764128 9.368483 7.626547 5.958328 29 C 6.539902 7.057387 8.252757 6.555357 5.483596 30 C 7.503670 7.956043 9.364987 7.625422 6.284126 31 C 8.875043 9.282504 10.660786 8.923229 7.692862 32 H 1.090875 2.809495 2.625026 2.155715 2.110008 33 H 2.844995 1.088686 3.443244 4.158679 2.616759 34 H 2.714702 1.085741 2.893435 4.194661 3.000851 35 H 2.150352 4.149381 3.528410 1.086883 2.711787 36 H 2.164083 4.222831 2.687138 1.088761 3.431084 37 H 2.158382 4.687371 3.998740 1.088524 2.728486 38 H 3.215888 2.421663 2.686540 3.747840 3.732084 39 H 3.706596 3.898671 2.123246 3.543683 4.879972 40 H 5.157376 5.039646 3.415598 5.663781 6.461506 41 H 5.580464 5.721782 3.413934 5.319652 6.970981 42 H 4.941584 2.860233 3.750850 6.230981 5.505648 43 H 4.934676 5.319314 7.125509 5.813901 3.485997 44 H 6.437000 4.441692 4.785065 7.210938 7.007828 45 H 6.334080 6.784395 8.539722 6.892080 4.844698 46 H 4.523162 5.208319 6.144605 4.514597 3.689431 47 H 8.268831 8.656046 10.349938 8.606710 6.854004 48 H 6.998381 7.506423 8.501405 6.867850 6.111706 16 17 18 19 20 16 C 0.000000 17 C 2.365525 0.000000 18 C 6.609582 6.740346 0.000000 19 C 1.380142 2.779821 7.964466 0.000000 20 C 2.748303 1.387863 8.077511 2.420118 0.000000 21 C 3.402430 4.188360 6.812178 4.132711 4.810792 22 C 6.622681 7.216096 1.368368 7.975618 8.487676 23 C 2.358224 2.380538 8.590374 1.383466 1.382270 24 C 7.874346 7.707498 1.466530 9.219163 9.076360 25 C 4.522583 4.151378 7.326030 5.120280 4.784164 26 C 9.084064 9.061202 2.503692 10.445076 10.428063 27 C 8.063213 7.476933 2.472138 9.354153 8.844361 28 C 10.271368 10.045161 3.768958 11.622945 11.422723 29 C 9.377083 8.636817 3.748415 10.649394 9.991428 30 C 10.408141 9.860592 4.259012 11.721212 11.230160 31 C 11.749267 11.072972 5.686357 13.046391 12.430619 32 H 2.760703 3.816925 4.307102 3.974826 4.781444 33 H 4.116819 4.454789 3.602921 5.440212 5.705743 34 H 2.947817 4.203333 4.622211 4.235638 5.205795 35 H 4.576521 3.790520 4.033155 5.595355 4.954083 36 H 3.408923 2.926218 5.315279 4.184213 3.783397 37 H 4.576505 4.561335 4.305628 5.529180 5.512179 38 H 3.955299 2.860560 4.879393 5.003911 4.168796 39 H 3.341487 1.079702 6.513643 3.859454 2.144242 40 H 2.146755 3.858613 8.628269 1.078840 3.401835 41 H 3.827757 2.159700 8.836253 3.390146 1.079584 42 H 3.338324 4.694450 7.040101 4.004176 5.209128 43 H 7.534226 8.247660 2.209214 8.878461 9.507349 44 H 5.391640 4.667164 8.066099 5.860967 5.182659 45 H 9.209391 9.455504 2.733806 10.575848 10.799100 46 H 7.298396 6.518208 2.654589 8.542453 7.872212 47 H 11.201827 11.072745 4.642829 12.563435 12.450016 48 H 9.712626 8.716363 4.613288 10.927392 10.034098 21 22 23 24 25 21 C 0.000000 22 C 6.779902 0.000000 23 C 4.763883 8.794421 0.000000 24 C 7.858682 2.533770 9.730116 0.000000 25 C 2.084672 7.646679 5.213330 8.084932 0.000000 26 C 8.899093 3.025183 11.030576 1.398377 9.199402 27 C 8.063255 3.762672 9.671945 1.398301 7.946947 28 C 9.969123 4.404275 12.122750 2.416889 10.064398 29 C 9.228227 4.942861 10.895834 2.417021 8.929559 30 C 10.122968 5.206211 12.066827 2.792720 9.945765 31 C 11.372117 6.610309 13.329987 4.220085 11.050539 32 H 4.770491 4.224917 4.818606 5.677338 5.910468 33 H 3.242486 3.771467 6.090768 4.620064 3.878244 34 H 2.644673 4.385843 5.191258 5.900363 4.125657 35 H 6.310585 4.835398 5.722815 4.810764 6.488110 36 H 5.977427 5.788512 4.312256 6.336682 6.423316 37 H 6.866189 4.695752 5.916438 5.334782 7.509585 38 H 3.744369 5.583564 5.055432 5.570243 3.224859 39 H 4.676208 7.180445 3.364839 7.310304 4.233626 40 H 4.580783 8.491194 2.155708 9.946822 5.813995 41 H 5.645290 9.351402 2.135870 9.736824 5.297969 42 H 1.077178 6.805349 4.890228 8.201410 3.141197 43 H 7.495194 1.076222 9.760866 2.939734 8.429361 44 H 3.125171 8.495908 5.741127 8.696110 1.076922 45 H 9.017244 2.729512 11.280658 2.155528 9.537871 46 H 7.460214 4.019063 8.763239 2.137954 7.238643 47 H 10.816807 5.065506 13.113174 3.397088 10.970611 48 H 9.579381 5.880405 11.040931 3.397311 9.061917 26 27 28 29 30 26 C 0.000000 27 C 2.408575 0.000000 28 C 1.381267 2.781856 0.000000 29 C 2.781324 1.382095 2.419771 0.000000 30 C 2.405197 2.405326 1.398556 1.397419 0.000000 31 C 3.709584 3.711027 2.447218 2.448152 1.427366 32 H 6.800737 6.111997 8.059991 7.485828 8.364435 33 H 5.687710 4.933358 6.784981 6.164337 6.995139 34 H 6.907916 6.391586 8.136970 7.702345 8.492403 35 H 6.153187 4.567948 7.077590 5.746357 6.908027 36 H 7.639928 6.262754 8.678265 7.488805 8.616754 37 H 6.507333 5.479794 7.582988 6.717854 7.679240 38 H 6.880257 5.239330 7.734855 6.313397 7.492279 39 H 8.692381 6.901461 9.568251 7.968970 9.251160 40 H 11.115814 10.188098 12.342405 11.510756 12.528541 41 H 11.113187 9.372990 12.033347 10.440256 11.731782 42 H 9.175998 8.563766 10.326409 9.784930 10.608316 43 H 2.918590 4.305661 4.251273 5.305216 5.287368 44 H 9.813504 8.416520 10.576038 9.289107 10.339348 45 H 1.080942 3.393235 2.126567 3.862189 3.379704 46 H 3.381841 1.079836 3.861574 2.143313 3.389237 47 H 2.141364 3.862154 1.080320 3.397405 2.150287 48 H 3.861728 2.142072 3.397546 1.080422 2.149128 31 32 33 34 35 31 C 0.000000 32 H 9.761100 0.000000 33 H 8.310539 3.326823 0.000000 34 H 9.860044 2.569519 1.773715 0.000000 35 H 8.143618 3.051646 4.221888 4.677221 0.000000 36 H 9.884943 2.507816 4.711376 4.520852 1.771441 37 H 8.977518 2.481690 4.887823 4.824401 1.768608 38 H 8.660778 4.021603 2.530883 3.477139 3.441648 39 H 10.395217 4.260683 4.486675 4.651961 3.444201 40 H 13.880293 4.514100 6.118490 4.702521 6.481315 41 H 12.867750 5.748815 6.554712 6.208307 5.498731 42 H 11.904345 4.686726 3.636755 2.543342 6.701914 43 H 6.621432 5.159743 4.588761 5.146520 5.893465 44 H 11.355216 6.844871 4.764490 5.173516 7.098120 45 H 4.571722 6.838307 5.873080 6.897265 6.634158 46 H 4.588453 5.534078 4.466621 5.914716 3.690207 47 H 2.665279 8.940084 7.661736 8.962107 8.101497 48 H 2.666947 8.006934 6.666392 8.252423 5.949263 36 37 38 39 40 36 H 0.000000 37 H 1.768434 0.000000 38 H 3.923584 4.785441 0.000000 39 H 3.030910 4.589128 2.400523 0.000000 40 H 5.012882 6.203655 5.973896 4.938211 0.000000 41 H 4.425132 6.191452 4.726463 2.496990 4.284233 42 H 6.213076 6.990901 4.555163 5.338804 4.216733 43 H 6.831494 5.669927 6.558233 8.232204 9.327756 44 H 7.099385 8.264106 3.743379 4.593800 6.583023 45 H 7.972404 6.746881 7.388723 9.198228 11.159232 46 H 5.409498 4.838309 4.356575 5.888263 9.426760 47 H 9.671425 8.507388 8.753037 10.621537 13.246304 48 H 7.711845 7.104292 6.419769 7.944187 11.844951 41 42 43 44 45 41 H 0.000000 42 H 6.129454 0.000000 43 H 10.390030 7.451484 0.000000 44 H 5.497981 4.153455 9.281993 0.000000 45 H 11.556705 9.173467 2.261412 10.229936 0.000000 46 H 8.354999 8.022042 4.768281 7.680683 4.279880 47 H 13.081968 11.128920 4.703690 11.490213 2.451493 48 H 10.377304 10.223598 6.322226 9.310146 4.942569 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.477727 4.287861 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624113 0.0604965 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2592080414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2193755986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000004 -0.000234 -0.000054 Rot= 1.000000 -0.000000 -0.000006 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2787 2598. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1593 1391. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107171 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008134 -0.000001301 -0.000036954 2 9 0.000002345 0.000002841 -0.000011395 3 9 -0.000026490 -0.000004628 -0.000009446 4 8 0.000020757 0.000005047 -0.000018365 5 7 -0.000021365 0.000024795 -0.000002654 6 7 0.000024285 0.000020523 -0.000002566 7 7 0.000014288 0.000009633 -0.000000658 8 7 -0.000016402 0.000008703 -0.000006607 9 7 -0.000013325 0.000012939 0.000009730 10 6 -0.000012328 -0.000041958 0.000019218 11 6 -0.000001370 0.000023231 -0.000013835 12 6 -0.000002189 -0.000017950 0.000007047 13 6 0.000007612 0.000001463 -0.000041895 14 6 0.000000270 0.000003108 0.000004650 15 6 0.000000711 -0.000015285 0.000040440 16 6 -0.000001633 -0.000004679 0.000025470 17 6 0.000024154 0.000005318 0.000028097 18 6 -0.000013543 0.000004550 -0.000013206 19 6 -0.000013789 -0.000004950 -0.000005052 20 6 -0.000028045 -0.000005394 -0.000003532 21 6 0.000027510 -0.000021603 -0.000009527 22 6 0.000003142 -0.000014447 0.000009078 23 6 0.000048687 0.000010061 0.000003288 24 6 -0.000002105 -0.000001495 -0.000013083 25 6 -0.000009627 -0.000018452 0.000033413 26 6 0.000004332 0.000007252 -0.000008325 27 6 -0.000002728 -0.000008419 0.000013250 28 6 -0.000012821 -0.000000073 -0.000003854 29 6 0.000012345 0.000005812 0.000006285 30 6 -0.000007231 0.000010913 0.000007325 31 6 0.000022831 -0.000009656 -0.000015494 32 1 0.000007531 -0.000004142 -0.000000076 33 1 0.000004223 -0.000007955 -0.000002472 34 1 -0.000009495 0.000002887 0.000005528 35 1 -0.000003100 0.000003489 -0.000002123 36 1 -0.000005585 0.000001875 -0.000007886 37 1 0.000000312 -0.000000297 -0.000004266 38 1 -0.000002862 0.000002803 0.000006048 39 1 -0.000004550 -0.000001281 -0.000004708 40 1 0.000004077 -0.000004090 -0.000002324 41 1 0.000001203 0.000004044 0.000001778 42 1 -0.000006235 0.000008845 0.000009138 43 1 -0.000001948 -0.000004071 -0.000001441 44 1 -0.000003466 -0.000000365 0.000007622 45 1 0.000001264 0.000000990 0.000004393 46 1 -0.000001661 0.000004183 -0.000001874 47 1 0.000000987 0.000001328 0.000001041 48 1 -0.000000840 0.000005859 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048687 RMS 0.000013360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033613 RMS 0.000006955 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.08D-07 DEPred=-1.09D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 6.76D-03 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00388 0.00409 0.00538 0.00801 Eigenvalues --- 0.00855 0.01150 0.01319 0.01567 0.01718 Eigenvalues --- 0.01758 0.01846 0.01861 0.02037 0.02106 Eigenvalues --- 0.02116 0.02179 0.02187 0.02209 0.02218 Eigenvalues --- 0.02225 0.02229 0.02243 0.02255 0.02260 Eigenvalues --- 0.02285 0.02287 0.02313 0.02320 0.02332 Eigenvalues --- 0.02416 0.02493 0.02530 0.02674 0.02732 Eigenvalues --- 0.03225 0.03461 0.04008 0.04851 0.05005 Eigenvalues --- 0.05244 0.05540 0.05680 0.05770 0.05972 Eigenvalues --- 0.06239 0.06940 0.08039 0.09269 0.12867 Eigenvalues --- 0.15360 0.15894 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16011 0.16040 0.16309 0.16643 0.17069 Eigenvalues --- 0.18339 0.18998 0.19840 0.22013 0.22424 Eigenvalues --- 0.22678 0.23149 0.23436 0.23704 0.24072 Eigenvalues --- 0.24330 0.24671 0.24944 0.24972 0.24996 Eigenvalues --- 0.25069 0.25179 0.25357 0.25607 0.27174 Eigenvalues --- 0.28327 0.29088 0.29659 0.30359 0.30442 Eigenvalues --- 0.31895 0.32753 0.33440 0.34267 0.34962 Eigenvalues --- 0.34980 0.35013 0.35129 0.35287 0.35872 Eigenvalues --- 0.35932 0.35961 0.35965 0.36003 0.36047 Eigenvalues --- 0.36148 0.36277 0.36382 0.36473 0.36508 Eigenvalues --- 0.37294 0.39800 0.41430 0.42140 0.42894 Eigenvalues --- 0.43493 0.44642 0.45398 0.46221 0.46545 Eigenvalues --- 0.47262 0.47831 0.48052 0.48223 0.48675 Eigenvalues --- 0.48806 0.49348 0.49729 0.50348 0.52913 Eigenvalues --- 0.53713 0.53857 0.55771 0.56600 0.60437 Eigenvalues --- 0.62507 0.65962 1.28976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.46427569D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27367 0.54515 -0.30725 -0.43516 -0.25205 RFO-DIIS coefs: 0.15649 0.01697 0.00218 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132220 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29771 -0.00003 0.00009 -0.00012 -0.00003 3.29768 R2 3.23481 -0.00000 -0.00009 0.00004 -0.00005 3.23476 R3 2.55755 -0.00001 0.00000 -0.00001 -0.00001 2.55754 R4 2.52954 0.00003 0.00005 0.00001 0.00006 2.52960 R5 2.65431 0.00002 -0.00001 0.00004 0.00003 2.65434 R6 1.83601 0.00000 -0.00001 0.00001 -0.00000 1.83601 R7 2.55091 -0.00000 -0.00003 0.00000 -0.00002 2.55088 R8 2.72916 0.00002 0.00003 0.00004 0.00007 2.72923 R9 2.53226 -0.00001 -0.00007 0.00003 -0.00004 2.53222 R10 2.44494 0.00002 0.00001 0.00000 0.00001 2.44496 R11 2.59868 -0.00001 0.00007 -0.00006 0.00001 2.59869 R12 2.49546 0.00000 -0.00000 0.00000 0.00000 2.49547 R13 2.49335 0.00000 0.00008 -0.00006 0.00003 2.49337 R14 2.55413 -0.00002 0.00007 -0.00006 0.00001 2.55414 R15 2.19050 -0.00001 0.00002 -0.00002 0.00000 2.19050 R16 2.93663 -0.00002 0.00003 -0.00010 -0.00007 2.93655 R17 2.91656 0.00001 -0.00004 0.00005 0.00001 2.91657 R18 2.88446 -0.00001 -0.00004 0.00002 -0.00002 2.88444 R19 2.88381 -0.00001 -0.00005 0.00001 -0.00004 2.88377 R20 2.83403 0.00000 -0.00002 0.00001 -0.00000 2.83403 R21 2.06145 -0.00000 -0.00003 0.00002 -0.00001 2.06144 R22 2.05732 0.00000 -0.00002 0.00002 -0.00000 2.05732 R23 2.05175 0.00000 0.00002 -0.00000 0.00001 2.05176 R24 2.62584 0.00001 -0.00005 0.00005 -0.00001 2.62584 R25 2.63074 -0.00002 0.00005 -0.00005 -0.00001 2.63073 R26 2.05391 -0.00000 0.00001 -0.00002 -0.00000 2.05391 R27 2.05746 0.00001 -0.00001 0.00002 0.00001 2.05747 R28 2.05701 0.00000 0.00001 -0.00000 0.00000 2.05702 R29 2.60809 0.00000 0.00004 -0.00001 0.00003 2.60812 R30 2.62268 0.00002 -0.00004 0.00004 0.00000 2.62268 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58584 0.00001 -0.00001 0.00002 0.00001 2.58585 R33 2.77134 0.00000 -0.00003 0.00002 -0.00001 2.77133 R34 2.61437 -0.00000 -0.00006 0.00002 -0.00004 2.61433 R35 2.03871 -0.00000 0.00000 -0.00001 -0.00001 2.03871 R36 2.61211 -0.00001 0.00005 -0.00005 0.00000 2.61211 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00001 2.04011 R38 2.03557 0.00000 -0.00001 0.00001 0.00000 2.03557 R39 2.03376 -0.00000 -0.00000 -0.00000 -0.00001 2.03376 R40 2.64255 -0.00000 0.00003 -0.00002 0.00002 2.64256 R41 2.64241 -0.00001 -0.00002 -0.00001 -0.00003 2.64237 R42 2.03509 -0.00000 0.00000 -0.00001 -0.00000 2.03508 R43 2.61022 -0.00001 0.00003 -0.00003 0.00000 2.61022 R44 2.04268 0.00000 -0.00003 0.00003 -0.00000 2.04268 R45 2.61178 0.00001 0.00002 0.00001 0.00002 2.61180 R46 2.04059 0.00000 -0.00001 0.00001 0.00000 2.04060 R47 2.64289 -0.00000 -0.00001 -0.00000 -0.00002 2.64287 R48 2.04151 0.00000 -0.00002 0.00001 -0.00001 2.04150 R49 2.64074 -0.00001 0.00002 -0.00003 -0.00001 2.64073 R50 2.04170 0.00000 -0.00002 0.00001 -0.00001 2.04169 R51 2.69733 0.00001 -0.00002 0.00004 0.00002 2.69735 A1 1.55880 0.00000 -0.00001 0.00001 0.00000 1.55880 A2 1.86659 -0.00001 0.00004 -0.00007 -0.00002 1.86657 A3 2.09234 0.00001 -0.00001 0.00004 0.00003 2.09237 A4 1.91182 0.00000 0.00001 0.00002 0.00003 1.91185 A5 2.26977 -0.00001 0.00005 -0.00007 -0.00001 2.26976 A6 1.95530 -0.00000 -0.00002 0.00001 -0.00001 1.95529 A7 1.78938 -0.00001 0.00005 -0.00009 -0.00005 1.78933 A8 1.79075 -0.00001 -0.00001 -0.00006 -0.00007 1.79068 A9 1.87179 -0.00001 -0.00003 -0.00004 -0.00007 1.87172 A10 1.89740 0.00000 -0.00002 -0.00000 -0.00002 1.89738 A11 1.93021 0.00000 -0.00001 0.00004 0.00003 1.93024 A12 1.92129 0.00001 0.00013 -0.00010 0.00003 1.92132 A13 1.91051 0.00000 -0.00003 0.00004 0.00001 1.91051 A14 1.93172 -0.00001 -0.00004 0.00005 0.00002 1.93173 A15 1.93702 -0.00001 0.00005 -0.00005 0.00000 1.93703 A16 1.94660 0.00000 0.00004 -0.00003 0.00001 1.94660 A17 1.85422 0.00001 -0.00010 0.00009 -0.00001 1.85422 A18 1.92196 0.00001 -0.00010 0.00013 0.00003 1.92199 A19 1.91652 -0.00000 0.00003 -0.00004 -0.00001 1.91652 A20 1.88557 -0.00001 0.00007 -0.00010 -0.00003 1.88554 A21 1.92939 0.00001 -0.00007 0.00011 0.00004 1.92943 A22 1.90275 0.00000 -0.00008 0.00008 -0.00000 1.90275 A23 1.88154 -0.00001 0.00006 -0.00012 -0.00007 1.88147 A24 1.88821 -0.00001 0.00008 -0.00010 -0.00002 1.88819 A25 1.95353 0.00000 0.00007 -0.00000 0.00007 1.95359 A26 1.90793 0.00000 -0.00006 0.00004 -0.00002 1.90791 A27 2.14003 -0.00002 -0.00003 -0.00002 -0.00004 2.13999 A28 2.10966 0.00002 0.00004 0.00001 0.00004 2.10971 A29 2.03349 0.00000 -0.00001 0.00001 0.00000 2.03349 A30 1.91323 -0.00000 0.00009 -0.00007 0.00002 1.91326 A31 1.93030 -0.00000 0.00002 0.00000 0.00002 1.93031 A32 1.92263 0.00000 -0.00002 0.00002 -0.00000 1.92263 A33 1.90275 -0.00000 -0.00003 0.00000 -0.00003 1.90272 A34 1.89857 0.00000 -0.00005 0.00004 -0.00001 1.89856 A35 1.89589 0.00000 -0.00001 0.00001 -0.00000 1.89589 A36 1.98652 0.00001 -0.00001 0.00002 0.00001 1.98653 A37 2.11872 -0.00001 -0.00001 -0.00004 -0.00005 2.11867 A38 2.17790 0.00001 0.00002 0.00002 0.00004 2.17794 A39 2.07515 -0.00001 -0.00003 0.00001 -0.00001 2.07513 A40 2.04783 0.00001 -0.00002 0.00001 -0.00001 2.04783 A41 2.16018 -0.00000 0.00004 -0.00002 0.00002 2.16020 A42 2.12904 -0.00000 -0.00001 0.00000 -0.00001 2.12903 A43 2.05689 0.00001 0.00007 -0.00001 0.00006 2.05695 A44 2.09724 -0.00001 -0.00006 0.00001 -0.00005 2.09719 A45 1.99956 -0.00000 -0.00002 -0.00000 -0.00002 1.99954 A46 2.07281 -0.00000 0.00006 -0.00005 0.00001 2.07282 A47 2.21080 0.00000 -0.00004 0.00005 0.00001 2.21081 A48 2.04461 -0.00001 -0.00004 0.00001 -0.00003 2.04458 A49 2.11425 0.00000 -0.00002 0.00000 -0.00002 2.11424 A50 2.12431 0.00001 0.00006 -0.00001 0.00005 2.12436 A51 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A52 2.12328 0.00000 -0.00004 0.00002 -0.00002 2.12326 A53 2.09188 0.00000 0.00004 -0.00002 0.00002 2.09190 A54 1.92728 0.00001 0.00000 0.00003 0.00003 1.92731 A55 2.14054 0.00001 -0.00015 0.00013 -0.00002 2.14052 A56 2.21536 -0.00002 0.00015 -0.00016 -0.00001 2.21534 A57 1.92457 -0.00000 0.00006 -0.00003 0.00002 1.92460 A58 2.10872 0.00000 -0.00010 0.00004 -0.00006 2.10865 A59 2.24990 0.00000 0.00004 -0.00000 0.00004 2.24994 A60 2.06790 -0.00000 0.00001 -0.00001 0.00000 2.06790 A61 2.08427 -0.00001 -0.00004 -0.00000 -0.00004 2.08423 A62 2.13102 0.00001 0.00002 0.00001 0.00003 2.13105 A63 2.12609 0.00000 -0.00001 0.00002 0.00001 2.12610 A64 2.08173 0.00000 0.00005 -0.00002 0.00003 2.08177 A65 2.07536 -0.00000 -0.00004 -0.00000 -0.00005 2.07531 A66 2.00530 0.00002 -0.00005 0.00011 0.00006 2.00536 A67 2.12279 -0.00001 0.00005 -0.00006 -0.00001 2.12278 A68 2.15508 -0.00001 -0.00000 -0.00006 -0.00006 2.15503 A69 2.10834 0.00000 0.00002 -0.00000 0.00002 2.10836 A70 2.09854 0.00000 0.00004 -0.00000 0.00003 2.09857 A71 2.07627 -0.00000 -0.00006 0.00000 -0.00005 2.07622 A72 2.10758 0.00000 0.00006 -0.00002 0.00004 2.10762 A73 2.07146 0.00000 0.00005 -0.00002 0.00003 2.07149 A74 2.10414 -0.00000 -0.00011 0.00005 -0.00006 2.10408 A75 2.09121 0.00000 -0.00003 0.00004 0.00001 2.09122 A76 2.10147 -0.00000 -0.00003 0.00001 -0.00002 2.10144 A77 2.09050 -0.00000 0.00006 -0.00004 0.00002 2.09052 A78 2.09178 0.00000 -0.00005 0.00004 -0.00001 2.09177 A79 2.10126 -0.00000 -0.00000 -0.00001 -0.00001 2.10125 A80 2.09014 -0.00000 0.00005 -0.00003 0.00002 2.09016 A81 2.09209 -0.00001 0.00004 -0.00005 -0.00001 2.09208 A82 2.09419 0.00001 -0.00002 0.00004 0.00001 2.09420 A83 2.09691 0.00000 -0.00002 0.00002 0.00000 2.09691 A84 3.14087 0.00000 0.00003 -0.00000 0.00003 3.14090 A85 3.14199 -0.00002 -0.00009 -0.00018 -0.00027 3.14172 D1 0.00550 -0.00000 -0.00001 -0.00004 -0.00006 0.00544 D2 -3.12729 -0.00000 -0.00012 0.00012 0.00001 -3.12729 D3 -0.00518 0.00000 0.00003 0.00002 0.00005 -0.00513 D4 3.13466 0.00000 0.00030 -0.00006 0.00024 3.13490 D5 -2.87250 -0.00000 -0.00043 0.00025 -0.00018 -2.87267 D6 -0.79564 0.00000 -0.00031 0.00011 -0.00019 -0.79583 D7 1.32855 -0.00000 -0.00037 0.00021 -0.00016 1.32838 D8 3.02577 -0.00001 0.00035 -0.00021 0.00014 3.02591 D9 0.01568 -0.00000 -0.00006 -0.00015 -0.00021 0.01547 D10 -1.01585 0.00000 -0.00018 0.00012 -0.00006 -1.01590 D11 1.05761 -0.00000 -0.00017 0.00011 -0.00006 1.05755 D12 3.12700 -0.00000 -0.00026 0.00014 -0.00012 3.12687 D13 1.96361 0.00000 0.00033 0.00005 0.00038 1.96399 D14 -2.24613 -0.00000 0.00033 0.00005 0.00038 -2.24575 D15 -0.17674 -0.00000 0.00025 0.00007 0.00031 -0.17642 D16 -0.02222 0.00001 0.00009 0.00013 0.00022 -0.02200 D17 3.12373 0.00001 -0.00037 0.00040 0.00003 3.12376 D18 -3.01473 0.00000 -0.00037 0.00019 -0.00019 -3.01492 D19 0.13121 0.00000 -0.00083 0.00045 -0.00038 0.13083 D20 -0.00415 0.00000 -0.00001 0.00005 0.00005 -0.00410 D21 3.12830 -0.00000 0.00010 -0.00012 -0.00002 3.12828 D22 -0.00000 -0.00000 0.00004 -0.00004 -0.00001 -0.00001 D23 -3.13626 -0.00000 -0.00017 -0.00001 -0.00018 -3.13644 D24 -0.00459 0.00000 0.00002 0.00012 0.00014 -0.00445 D25 3.13140 0.00000 0.00000 0.00008 0.00008 3.13147 D26 0.01791 -0.00000 -0.00007 -0.00005 -0.00012 0.01779 D27 -3.12827 -0.00000 0.00041 -0.00033 0.00008 -3.12819 D28 -0.00814 0.00000 0.00003 -0.00005 -0.00002 -0.00816 D29 3.13917 0.00000 0.00005 -0.00000 0.00005 3.13922 D30 -0.90823 -0.00001 -0.00011 -0.00017 -0.00029 -0.90851 D31 1.24180 0.00000 -0.00017 -0.00007 -0.00024 1.24156 D32 -2.99082 -0.00000 -0.00012 -0.00015 -0.00027 -2.99109 D33 -2.96963 -0.00001 -0.00014 -0.00009 -0.00023 -2.96987 D34 -0.81961 -0.00000 -0.00020 0.00001 -0.00019 -0.81980 D35 1.23096 -0.00000 -0.00015 -0.00007 -0.00022 1.23074 D36 1.18653 -0.00000 -0.00016 -0.00013 -0.00028 1.18625 D37 -2.94663 0.00000 -0.00021 -0.00002 -0.00024 -2.94686 D38 -0.89606 0.00000 -0.00017 -0.00010 -0.00027 -0.89633 D39 1.28860 0.00000 -0.00012 0.00016 0.00004 1.28864 D40 -0.79367 -0.00000 -0.00003 0.00006 0.00003 -0.79364 D41 -2.89685 0.00000 -0.00005 0.00008 0.00003 -2.89682 D42 -2.94905 -0.00000 -0.00009 0.00006 -0.00004 -2.94908 D43 1.25188 -0.00001 -0.00000 -0.00005 -0.00005 1.25183 D44 -0.85131 -0.00000 -0.00002 -0.00003 -0.00005 -0.85136 D45 -0.83467 0.00000 -0.00007 0.00008 0.00000 -0.83467 D46 -2.91693 -0.00000 0.00002 -0.00002 -0.00001 -2.91694 D47 1.26307 -0.00000 -0.00000 -0.00001 -0.00001 1.26306 D48 -3.03413 0.00000 0.00008 0.00001 0.00009 -3.03404 D49 0.10954 0.00000 0.00008 -0.00002 0.00006 0.10960 D50 1.19045 0.00001 0.00014 0.00001 0.00015 1.19060 D51 -1.94906 0.00001 0.00014 -0.00001 0.00012 -1.94894 D52 -0.93029 0.00000 0.00003 0.00007 0.00009 -0.93020 D53 2.21338 0.00000 0.00002 0.00004 0.00007 2.21344 D54 1.12849 -0.00000 -0.00022 0.00001 -0.00021 1.12827 D55 -0.97005 0.00000 -0.00026 0.00005 -0.00021 -0.97026 D56 -3.06612 0.00000 -0.00024 0.00003 -0.00022 -3.06634 D57 -1.03565 -0.00000 -0.00024 -0.00000 -0.00024 -1.03589 D58 -3.13419 -0.00000 -0.00027 0.00003 -0.00024 -3.13443 D59 1.05293 -0.00000 -0.00026 0.00001 -0.00025 1.05268 D60 -3.10986 -0.00000 -0.00029 0.00006 -0.00022 -3.11008 D61 1.07479 0.00000 -0.00032 0.00010 -0.00022 1.07457 D62 -1.02128 0.00000 -0.00031 0.00008 -0.00023 -1.02150 D63 1.85289 0.00001 -0.00027 0.00009 -0.00018 1.85270 D64 -1.27890 0.00001 -0.00038 0.00027 -0.00011 -1.27902 D65 -2.27172 0.00000 -0.00025 0.00009 -0.00015 -2.27187 D66 0.87968 0.00000 -0.00036 0.00027 -0.00008 0.87960 D67 -0.17866 0.00000 -0.00022 0.00006 -0.00016 -0.17883 D68 2.97273 0.00000 -0.00033 0.00024 -0.00009 2.97264 D69 0.00669 0.00000 0.00012 -0.00012 0.00000 0.00669 D70 3.14034 -0.00000 0.00001 -0.00002 -0.00000 3.14033 D71 -3.13689 0.00000 0.00013 -0.00010 0.00003 -3.13686 D72 -0.00324 0.00000 0.00002 0.00001 0.00002 -0.00322 D73 3.14078 0.00000 -0.00001 0.00005 0.00004 3.14082 D74 0.00607 0.00000 0.00004 0.00004 0.00008 0.00615 D75 0.00114 -0.00000 -0.00002 0.00003 0.00001 0.00115 D76 -3.13357 0.00000 0.00004 0.00002 0.00005 -3.13352 D77 3.13662 -0.00000 -0.00010 0.00005 -0.00004 3.13658 D78 -0.00171 -0.00000 -0.00008 0.00005 -0.00003 -0.00175 D79 0.00286 -0.00000 0.00001 -0.00005 -0.00004 0.00282 D80 -3.13548 -0.00000 0.00003 -0.00006 -0.00003 -3.13550 D81 0.00116 0.00000 -0.00001 -0.00002 -0.00003 0.00113 D82 -3.14095 -0.00000 0.00009 -0.00008 0.00001 -3.14093 D83 3.13571 -0.00000 -0.00006 -0.00001 -0.00007 3.13564 D84 -0.00639 -0.00000 0.00004 -0.00007 -0.00003 -0.00642 D85 0.00413 -0.00000 -0.00005 0.00001 -0.00004 0.00409 D86 -3.13553 -0.00000 -0.00034 0.00009 -0.00025 -3.13577 D87 3.13989 0.00000 0.00017 -0.00002 0.00015 3.14005 D88 0.00024 0.00000 -0.00012 0.00006 -0.00006 0.00018 D89 -3.03180 -0.00001 -0.00181 -0.00025 -0.00206 -3.03386 D90 0.10996 -0.00001 -0.00191 -0.00016 -0.00207 0.10789 D91 0.11583 -0.00001 -0.00204 -0.00022 -0.00226 0.11358 D92 -3.02558 -0.00001 -0.00214 -0.00013 -0.00227 -3.02785 D93 3.14142 0.00000 0.00001 -0.00001 0.00000 3.14142 D94 -0.00032 0.00000 -0.00004 0.00006 0.00002 -0.00030 D95 -0.00345 -0.00000 -0.00001 0.00000 -0.00001 -0.00346 D96 3.13799 -0.00000 -0.00006 0.00007 0.00001 3.13800 D97 3.13984 0.00000 -0.00001 0.00004 0.00003 3.13987 D98 -0.00160 0.00000 0.00004 -0.00003 0.00001 -0.00159 D99 -0.00125 0.00000 -0.00011 0.00010 -0.00001 -0.00126 D100 3.14050 0.00000 -0.00006 0.00003 -0.00003 3.14047 D101 -3.13745 -0.00000 -0.00019 0.00005 -0.00014 -3.13759 D102 0.01295 -0.00000 -0.00034 0.00003 -0.00030 0.01265 D103 0.00397 -0.00000 -0.00009 -0.00004 -0.00013 0.00384 D104 -3.12882 -0.00000 -0.00024 -0.00005 -0.00029 -3.12911 D105 3.13842 0.00000 0.00018 -0.00005 0.00013 3.13854 D106 -0.00099 0.00000 0.00017 -0.00004 0.00013 -0.00086 D107 -0.00301 0.00000 0.00008 0.00003 0.00011 -0.00289 D108 3.14077 0.00000 0.00007 0.00004 0.00011 3.14089 D109 -0.00237 0.00000 0.00003 0.00002 0.00005 -0.00232 D110 -3.13963 0.00000 -0.00002 0.00000 -0.00002 -3.13965 D111 3.13053 0.00000 0.00017 0.00004 0.00021 3.13074 D112 -0.00673 0.00000 0.00012 0.00001 0.00014 -0.00660 D113 0.00046 0.00000 -0.00001 -0.00001 -0.00002 0.00045 D114 -3.14014 -0.00000 -0.00006 0.00001 -0.00005 -3.14018 D115 3.13983 0.00000 -0.00000 -0.00002 -0.00002 3.13981 D116 -0.00077 -0.00000 -0.00005 0.00000 -0.00005 -0.00082 D117 -0.00024 0.00000 0.00004 0.00000 0.00004 -0.00019 D118 -3.13991 0.00000 0.00002 -0.00001 0.00001 -3.13990 D119 3.13706 0.00000 0.00009 0.00002 0.00011 3.13717 D120 -0.00262 0.00000 0.00007 0.00001 0.00008 -0.00254 D121 0.00118 -0.00000 -0.00005 -0.00001 -0.00006 0.00112 D122 3.14085 -0.00000 -0.00003 0.00000 -0.00003 3.14082 D123 -3.14139 -0.00000 -0.00001 -0.00003 -0.00003 -3.14143 D124 -0.00172 -0.00000 0.00001 -0.00002 -0.00000 -0.00173 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.008855 0.000006 NO RMS Displacement 0.001322 0.000004 NO Predicted change in Energy=-6.204904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735903 -1.587274 2.605706 2 9 0 -3.553605 -0.922684 1.742691 3 9 0 -6.929037 -0.950388 -1.489758 4 8 0 -0.781798 0.296328 -1.225040 5 7 0 -2.163745 1.986045 0.796486 6 7 0 1.557770 -1.052197 0.243274 7 7 0 -1.952862 2.722519 -0.314944 8 7 0 -3.770617 3.465411 0.788417 9 7 0 8.637669 0.812438 -1.741120 10 6 0 -1.499984 -0.193202 -0.121630 11 6 0 -0.867393 -1.557084 0.271351 12 6 0 -1.362567 0.809989 1.043171 13 6 0 -2.968045 -0.399348 -0.485135 14 6 0 -0.772638 -2.483987 -0.937212 15 6 0 0.486319 -1.377699 0.891351 16 6 0 -3.928750 -0.756930 0.452937 17 6 0 -3.409314 -0.236424 -1.795382 18 6 0 2.649196 -0.943136 1.072722 19 6 0 -5.261895 -0.948006 0.151187 20 6 0 -4.738220 -0.418886 -2.151590 21 6 0 -3.257141 2.432728 1.429371 22 6 0 2.388556 -1.195833 2.392061 23 6 0 -5.642231 -0.771613 -1.167203 24 6 0 3.943528 -0.573120 0.490923 25 6 0 -2.941453 3.596919 -0.270826 26 6 0 5.118207 -0.567327 1.249591 27 6 0 4.009139 -0.215422 -0.859241 28 6 0 6.325515 -0.210629 0.681194 29 6 0 5.212204 0.142065 -1.438084 30 6 0 6.379406 0.147216 -0.669724 31 6 0 7.625409 0.514445 -1.261346 32 1 0 -1.527282 -1.994474 1.021838 33 1 0 -0.316600 1.102547 1.118012 34 1 0 -1.684067 0.381447 1.987540 35 1 0 -0.089727 -2.060690 -1.669173 36 1 0 -1.750542 -2.613924 -1.397900 37 1 0 -0.399185 -3.460126 -0.632948 38 1 0 -1.005605 1.237618 -1.313607 39 1 0 -2.679357 0.033954 -2.543591 40 1 0 -5.973332 -1.220176 0.915170 41 1 0 -5.074512 -0.291709 -3.169543 42 1 0 -3.628074 1.983816 2.335571 43 1 0 3.062462 -1.172245 3.230835 44 1 0 -3.059673 4.354274 -1.027260 45 1 0 5.094215 -0.851219 2.292309 46 1 0 3.100025 -0.221754 -1.441925 47 1 0 7.229422 -0.210108 1.272834 48 1 0 5.255903 0.418674 -2.481578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425647 0.000000 3 F 8.713768 4.673653 0.000000 4 O 4.530561 4.239850 6.277971 0.000000 5 N 4.944679 3.359720 6.046284 2.975145 0.000000 6 N 2.557900 5.328337 8.662543 3.073767 4.835973 7 N 5.859520 4.481489 6.295454 2.843601 1.349868 8 N 7.010056 4.495900 5.887698 4.798972 2.184176 9 N 9.332278 12.797451 15.668218 9.447702 11.157390 10 C 3.792228 2.867960 5.649754 1.404615 2.456142 11 C 2.832081 3.127785 6.341380 2.383620 3.809207 12 C 3.548516 2.879607 6.363980 2.397064 1.444246 13 C 4.968269 2.362196 4.123392 2.410622 2.824810 14 C 3.953740 4.165733 6.368554 2.795189 4.992202 15 C 1.745058 4.153649 7.799985 2.981543 4.283294 16 C 5.204121 1.353393 3.579555 3.718638 3.279814 17 C 6.194933 3.606901 3.604386 2.740976 3.634362 18 C 2.534885 6.238911 9.915084 4.311346 5.640994 19 C 6.512058 2.334905 2.339246 4.849086 4.315506 20 C 7.345953 4.101531 2.349510 4.125930 4.593775 21 C 5.786932 3.383023 5.783563 4.211582 1.339993 22 C 1.711762 5.983775 10.096846 5.035981 5.778724 23 C 7.455249 3.585061 1.338608 4.976711 4.853928 24 C 3.973622 7.608950 11.057942 5.101880 6.628837 25 C 6.976621 4.985558 6.169653 4.058144 2.083003 26 C 4.699353 8.693086 12.360698 6.455986 7.729931 27 C 4.960031 8.029033 10.980957 4.832057 6.759615 28 C 6.069816 9.961466 13.451521 7.375950 8.769619 29 C 6.275358 9.385650 12.190400 5.999771 7.924531 30 C 6.751742 10.277604 13.378783 7.184251 8.860954 31 C 8.175365 11.664473 14.629757 8.410115 10.110778 32 H 2.792213 2.402987 6.047907 3.294234 4.037375 33 H 3.249020 3.869106 7.398602 2.521168 2.072654 34 H 3.180291 2.292571 6.432348 3.337964 2.055099 35 H 4.379540 4.993428 6.931170 2.496348 5.172726 36 H 4.823410 3.996829 5.439908 3.072119 5.113295 37 H 3.909588 4.693894 7.047828 3.822030 5.900656 38 H 5.135551 4.527711 6.317075 0.971576 2.520700 39 H 6.388086 4.477910 4.487679 2.325542 3.902900 40 H 6.928673 2.574563 2.601891 5.816554 4.980652 41 H 8.294149 5.180862 2.587431 4.749133 5.421265 42 H 5.645348 2.967287 5.842863 4.860746 2.124393 43 H 2.444567 6.785955 11.052749 6.065464 6.573742 44 H 7.931383 5.980208 6.582197 4.657763 3.120456 45 H 4.431126 8.665562 12.604461 6.943784 7.935083 46 H 4.882319 7.409715 10.055609 3.922245 6.131243 47 H 6.770444 10.816755 14.444441 8.406872 9.658239 48 H 7.094694 9.861598 12.301658 6.168282 8.261570 6 7 8 9 10 6 N 0.000000 7 N 5.185038 0.000000 8 N 7.006973 2.252449 0.000000 9 N 7.585490 10.855493 12.938407 0.000000 10 C 3.197012 2.957008 4.401069 10.315332 0.000000 11 C 2.477320 4.453873 5.824219 10.000544 1.553956 12 C 3.554706 2.418821 3.593726 10.380606 1.543385 13 C 4.630312 3.287190 4.147581 11.736205 1.526380 14 C 2.978988 5.374742 6.881934 10.003328 2.538091 15 C 1.293817 4.921030 6.448861 8.841443 2.524790 16 C 5.498458 4.074352 4.238599 12.852692 2.558676 17 C 5.430794 3.615009 4.528812 12.092677 2.539459 18 C 1.375169 6.044963 7.792953 6.845550 4.382302 19 C 6.821082 4.963842 4.701939 14.137816 3.846574 20 C 6.765792 4.582566 4.966656 13.438714 3.828556 21 C 6.060931 2.197216 1.319437 12.416273 3.519760 22 C 2.308272 6.444321 7.888871 7.756787 4.737579 23 C 7.342219 5.152353 5.027899 14.378948 4.311147 24 C 2.445953 6.802799 8.712420 5.379289 5.491028 25 C 6.490114 1.320543 1.351593 11.999631 4.057722 26 C 3.731553 7.954299 9.771737 4.820241 6.769097 27 C 2.815128 6.668824 8.762871 4.822602 5.558327 28 C 4.861215 8.838958 10.745075 3.501475 7.866592 29 C 4.196203 7.697945 9.833260 3.503575 6.848279 30 C 5.051766 8.728388 10.777735 2.586534 7.905763 31 C 6.444726 9.874945 11.949022 1.159161 9.223477 32 H 3.318371 4.921191 5.907401 10.901326 2.133739 33 H 2.986862 2.712015 4.197856 9.404134 2.148505 34 H 3.950608 3.294587 3.911831 10.983027 2.193788 35 H 2.718227 5.308888 7.080007 9.188443 2.805570 36 H 4.009660 5.448977 6.768974 10.944071 2.748007 37 H 3.224215 6.382800 7.832618 10.057215 3.485111 38 H 3.773331 2.024735 4.126362 9.662105 1.926776 39 H 5.186481 3.566937 4.905918 11.372118 2.703408 40 H 7.562880 5.763871 5.179069 14.988954 4.705366 41 H 7.497521 5.194131 5.610842 13.830525 4.698588 42 H 6.363023 3.221374 2.146888 12.978443 3.912290 43 H 3.347242 7.272909 8.611865 7.729310 5.745734 44 H 7.222531 2.096437 2.142942 12.242630 4.892068 45 H 4.092112 8.320497 9.973977 5.620710 7.052911 46 H 2.430656 5.955711 8.110199 5.641326 4.785821 47 H 5.825525 9.769118 11.607969 3.480328 8.840098 48 H 4.823326 7.871995 10.072415 3.484202 7.182323 11 12 13 14 15 11 C 0.000000 12 C 2.538491 0.000000 13 C 2.515027 2.525030 0.000000 14 C 1.526025 3.888472 3.061030 0.000000 15 C 1.499705 2.868346 3.845063 2.480421 0.000000 16 C 3.169405 3.064133 1.389532 3.856979 4.479999 17 C 3.532264 3.652607 1.392124 3.569322 4.867956 18 C 3.658624 4.378191 5.854573 4.257112 2.213544 19 C 4.438137 4.369318 2.442883 4.867985 5.811578 20 C 4.706319 4.807460 2.431249 4.633055 6.121651 21 C 4.792755 2.524251 3.430680 5.995628 5.368641 22 C 3.902450 4.462482 6.132358 4.768286 2.429756 23 C 5.048314 5.069787 2.784792 5.167016 6.493389 24 C 4.915421 5.511135 6.982315 5.285187 3.572112 25 C 5.582063 3.462145 4.002098 6.490397 6.151999 26 C 6.145240 6.628728 8.271938 6.569456 4.715870 27 C 5.182554 5.790152 6.989627 5.293190 4.101917 28 C 7.329314 7.763974 9.368362 7.627003 5.958392 29 C 6.539937 7.059062 8.253346 6.554797 5.483607 30 C 7.503757 7.956847 9.365236 7.625387 6.284171 31 C 8.875138 9.283418 10.661088 8.923164 7.692914 32 H 1.090869 2.809377 2.625108 2.155687 2.109982 33 H 2.844968 1.088686 3.443244 4.158743 2.616806 34 H 2.714805 1.085746 2.893504 4.194710 3.001133 35 H 2.150352 4.149425 3.527990 1.086883 2.711934 36 H 2.164085 4.222859 2.686968 1.088767 3.431104 37 H 2.158367 4.687362 3.998656 1.088527 2.728389 38 H 3.215828 2.421712 2.686484 3.747839 3.731965 39 H 3.706549 3.898849 2.123283 3.543453 4.879866 40 H 5.157385 5.039555 3.415606 5.663546 6.461615 41 H 5.580391 5.721821 3.413918 5.319352 6.970873 42 H 4.941694 2.860191 3.751199 6.231043 5.505795 43 H 4.934613 5.319399 7.125504 5.813886 3.485959 44 H 6.437129 4.441712 4.785313 7.211134 7.007898 45 H 6.334295 6.783066 8.539228 6.893164 4.844850 46 H 4.523144 5.211039 6.145605 4.513309 3.689424 47 H 8.268961 8.655380 10.349618 8.607426 6.854067 48 H 6.998356 7.508736 8.502251 6.866864 6.111673 16 17 18 19 20 16 C 0.000000 17 C 2.365519 0.000000 18 C 6.609703 6.740252 0.000000 19 C 1.380159 2.779845 7.964584 0.000000 20 C 2.748287 1.387865 8.077434 2.420122 0.000000 21 C 3.402705 4.188861 6.812376 4.133056 4.811297 22 C 6.622778 7.215985 1.368373 7.975734 8.487599 23 C 2.358196 2.380537 8.590369 1.383446 1.382270 24 C 7.874515 7.707453 1.466525 9.219315 9.076310 25 C 4.522675 4.151829 7.326157 5.120438 4.784594 26 C 9.083944 9.060903 2.503703 10.444995 10.427810 27 C 8.063816 7.477315 2.472144 9.354663 8.844651 28 C 10.271344 10.044948 3.768977 11.622939 11.422534 29 C 9.377697 8.637215 3.748442 10.649919 9.991731 30 C 10.408455 9.860696 4.259044 11.721489 11.230228 31 C 11.749628 11.073125 5.686397 13.046709 12.430727 32 H 2.760835 3.817003 4.307072 3.974979 4.781553 33 H 4.116747 4.454838 3.603167 5.440170 5.705767 34 H 2.947798 4.203420 4.622616 4.235622 5.205841 35 H 4.576160 3.789925 4.033437 5.594917 4.953456 36 H 3.408609 2.926093 5.315374 4.183844 3.783181 37 H 4.576488 4.561183 4.305482 5.529156 5.512045 38 H 3.955209 2.860545 4.879326 5.003856 4.168769 39 H 3.341506 1.079702 6.513517 3.859478 2.144212 40 H 2.146758 3.858633 8.628416 1.078837 3.401850 41 H 3.827736 2.159690 8.836109 3.390146 1.079581 42 H 3.338623 4.694901 7.040309 4.004557 5.209608 43 H 7.534337 8.247575 2.209238 8.878593 9.507296 44 H 5.391724 4.667629 8.066205 5.861117 5.183116 45 H 9.209021 9.455009 2.733854 10.575574 10.798700 46 H 7.299356 6.518945 2.654636 8.543252 7.872774 47 H 11.201609 11.072368 4.642827 12.563263 12.449687 48 H 9.713459 8.716995 4.613295 10.928099 10.034585 21 22 23 24 25 21 C 0.000000 22 C 6.779906 0.000000 23 C 4.764310 8.794422 0.000000 24 C 7.859099 2.533779 9.730137 0.000000 25 C 2.084627 7.646596 5.213613 8.085323 0.000000 26 C 8.898264 3.025103 11.030397 1.398385 9.198409 27 C 8.065313 3.762773 9.672287 1.398284 7.949271 28 C 9.968671 4.404242 12.122633 2.416913 10.063819 29 C 9.230343 4.942972 10.896190 2.417043 8.932001 30 C 10.123873 5.206265 12.066959 2.792756 9.946758 31 C 11.373199 6.610375 13.330157 4.220129 11.051758 32 H 4.770598 4.224822 4.818723 5.677312 5.910544 33 H 3.242392 3.771422 6.090733 4.620583 3.878223 34 H 2.644592 4.386081 5.191244 5.900922 4.125590 35 H 6.310648 4.835647 5.722236 4.811032 6.488163 36 H 5.977625 5.788516 4.311911 6.336795 6.423639 37 H 6.866353 4.695658 5.916339 5.334515 7.509737 38 H 3.744547 5.583367 5.055368 5.570370 3.225089 39 H 4.676791 7.180305 3.364818 7.310227 4.234250 40 H 4.581026 8.491346 2.155716 9.946998 5.814059 41 H 5.645830 9.351270 2.135879 9.736696 5.298483 42 H 1.077178 6.805380 4.890669 8.201817 3.141155 43 H 7.495230 1.076219 9.760887 2.939786 8.429326 44 H 3.125119 8.495801 5.741420 8.696489 1.076919 45 H 9.015216 2.729340 11.280329 2.155554 9.535594 46 H 7.463523 4.019263 8.763838 2.137957 7.242458 47 H 10.815594 5.065403 13.112914 3.397096 10.969186 48 H 9.582476 5.880533 11.041454 3.397314 9.065612 26 27 28 29 30 26 C 0.000000 27 C 2.408536 0.000000 28 C 1.381269 2.781827 0.000000 29 C 2.781307 1.382107 2.419751 0.000000 30 C 2.405196 2.405325 1.398547 1.397414 0.000000 31 C 3.709595 3.711038 2.447226 2.448155 1.427374 32 H 6.800819 6.111910 8.060060 7.485765 8.364445 33 H 5.687083 4.935442 6.784758 6.166346 6.996082 34 H 6.907653 6.393200 8.136983 7.703944 8.493263 35 H 6.154015 4.567462 7.078297 5.745956 6.908215 36 H 7.640516 6.262339 8.678777 7.488453 8.616856 37 H 6.507984 5.478379 7.583390 6.716525 7.678774 38 H 6.879599 5.240747 7.734467 6.314815 7.492794 39 H 8.692052 6.901826 9.568008 7.969352 9.251238 40 H 11.115767 10.188611 12.342430 11.511287 12.528838 41 H 11.112885 9.373155 12.033095 10.440433 11.731751 42 H 9.175245 8.565658 10.326011 9.786881 10.609174 43 H 2.918448 4.305860 4.251223 5.305432 5.287481 44 H 9.812437 8.418934 10.575392 9.291686 10.340377 45 H 1.080940 3.393214 2.126535 3.862172 3.379679 46 H 3.381825 1.079837 3.861547 2.143287 3.389214 47 H 2.141349 3.862123 1.080317 3.397391 2.150287 48 H 3.861707 2.142072 3.397531 1.080417 2.149131 31 32 33 34 35 31 C 0.000000 32 H 9.761114 0.000000 33 H 8.311601 3.326640 0.000000 34 H 9.860998 2.569468 1.773705 0.000000 35 H 8.143769 3.051637 4.222077 4.677339 0.000000 36 H 9.885029 2.507728 4.711492 4.520827 1.771430 37 H 8.976982 2.481745 4.887808 4.824476 1.768600 38 H 8.661415 4.021551 2.530957 3.477199 3.441525 39 H 10.395347 4.260760 4.486852 4.652150 3.443591 40 H 13.880630 4.514230 6.118398 4.702443 6.480902 41 H 12.867754 5.748906 6.554754 6.208362 5.498043 42 H 11.905366 4.686791 3.636612 2.543202 6.701933 43 H 6.621563 5.159600 4.588764 5.146773 5.893700 44 H 11.356499 6.844971 4.764490 5.173458 7.098196 45 H 4.571701 6.838519 5.871379 6.896191 6.635467 46 H 4.588431 5.533953 4.469942 5.917146 3.688882 47 H 2.665305 8.940180 7.660906 8.961642 8.102469 48 H 2.666964 8.006797 6.669147 8.254549 5.948362 36 37 38 39 40 36 H 0.000000 37 H 1.768439 0.000000 38 H 3.923827 4.785378 0.000000 39 H 3.030934 4.588936 2.400649 0.000000 40 H 5.012462 6.203641 5.973819 4.938232 0.000000 41 H 4.424949 6.191273 4.726451 2.496926 4.284251 42 H 6.213143 6.991018 4.555289 5.339311 4.217030 43 H 6.831445 5.669763 6.558091 8.232095 9.327924 44 H 7.099788 8.264292 3.743626 4.594460 6.583080 45 H 7.973423 6.748405 7.387400 9.197711 11.158998 46 H 5.408551 4.835905 4.359178 5.888999 9.427542 47 H 9.672172 8.508247 8.752214 10.621137 13.246164 48 H 7.711115 7.102292 6.421940 7.944823 11.845651 41 42 43 44 45 41 H 0.000000 42 H 6.129965 0.000000 43 H 10.389924 7.451542 0.000000 44 H 5.498555 4.153407 9.281935 0.000000 45 H 11.556292 9.171566 2.260953 10.227540 0.000000 46 H 8.355394 8.025045 4.768599 7.684651 4.279898 47 H 13.081596 11.127800 4.703513 11.488667 2.451420 48 H 10.377640 10.226419 6.322489 9.314118 4.942547 46 47 48 46 H 0.000000 47 H 4.941859 0.000000 48 H 2.477667 4.287860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892299 0.0624045 0.0604964 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2261417418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1863102473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000017 -0.000045 -0.000025 Rot= 1.000000 -0.000034 -0.000002 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3461 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2651 3. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107178 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013683 -0.000007022 -0.000034235 2 9 0.000000403 -0.000001678 -0.000009333 3 9 -0.000005347 -0.000001605 -0.000001589 4 8 0.000003308 0.000013436 -0.000017165 5 7 0.000018387 0.000008499 0.000015875 6 7 0.000019899 0.000007583 0.000004987 7 7 -0.000009518 -0.000001719 -0.000010066 8 7 0.000012679 -0.000008550 -0.000007591 9 7 -0.000011760 0.000002679 0.000008394 10 6 -0.000008056 -0.000024337 0.000010878 11 6 0.000000424 0.000019099 -0.000003305 12 6 -0.000009189 -0.000003719 0.000011772 13 6 0.000005705 0.000007823 -0.000036639 14 6 0.000000916 -0.000007279 -0.000004875 15 6 0.000005273 -0.000005412 0.000032900 16 6 -0.000013189 -0.000005148 0.000025649 17 6 0.000018698 0.000003142 0.000019932 18 6 -0.000021306 0.000002590 -0.000011743 19 6 0.000009381 -0.000001621 0.000006780 20 6 -0.000020502 -0.000007730 0.000002081 21 6 -0.000005554 -0.000034150 -0.000007387 22 6 0.000010874 -0.000008412 0.000011082 23 6 0.000015469 0.000007060 -0.000020068 24 6 0.000008328 -0.000001452 -0.000003437 25 6 -0.000012617 0.000012442 0.000021145 26 6 0.000007806 0.000007386 -0.000008316 27 6 -0.000001903 0.000000854 -0.000010048 28 6 -0.000019672 -0.000004263 0.000004866 29 6 0.000004559 0.000000601 0.000016459 30 6 0.000001700 0.000006352 -0.000004788 31 6 0.000014116 0.000008607 -0.000009511 32 1 0.000003436 -0.000007880 0.000003201 33 1 0.000003953 -0.000005601 -0.000004221 34 1 -0.000006286 -0.000002389 -0.000001468 35 1 -0.000001393 0.000004619 -0.000001133 36 1 -0.000001464 0.000002764 -0.000003941 37 1 -0.000001133 0.000000803 -0.000004866 38 1 0.000000544 0.000002136 0.000004559 39 1 0.000000366 0.000002160 0.000000062 40 1 0.000000783 -0.000004036 -0.000002761 41 1 -0.000001591 0.000004262 0.000000610 42 1 -0.000005562 0.000010519 0.000010331 43 1 0.000001273 -0.000002817 -0.000002507 44 1 -0.000001163 0.000001127 0.000004292 45 1 0.000000039 -0.000000738 0.000004301 46 1 -0.000000661 0.000003084 0.000002227 47 1 0.000003276 0.000001460 0.000000741 48 1 -0.000000047 0.000006471 -0.000002131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036639 RMS 0.000010543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027989 RMS 0.000004987 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.13D-08 DEPred=-6.20D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.65D-03 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00129 0.00326 0.00409 0.00526 0.00803 Eigenvalues --- 0.00814 0.01145 0.01324 0.01568 0.01755 Eigenvalues --- 0.01787 0.01847 0.01877 0.02033 0.02105 Eigenvalues --- 0.02117 0.02179 0.02187 0.02197 0.02222 Eigenvalues --- 0.02226 0.02230 0.02242 0.02255 0.02260 Eigenvalues --- 0.02285 0.02292 0.02314 0.02318 0.02332 Eigenvalues --- 0.02419 0.02527 0.02531 0.02663 0.02876 Eigenvalues --- 0.03468 0.03583 0.04070 0.04884 0.05056 Eigenvalues --- 0.05525 0.05616 0.05683 0.05767 0.05973 Eigenvalues --- 0.06270 0.07098 0.08122 0.09404 0.12770 Eigenvalues --- 0.15424 0.15954 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16013 0.16036 0.16471 0.16611 0.17000 Eigenvalues --- 0.18500 0.19023 0.19832 0.22035 0.22444 Eigenvalues --- 0.22709 0.23201 0.23688 0.23955 0.24058 Eigenvalues --- 0.24361 0.24666 0.24925 0.24975 0.25005 Eigenvalues --- 0.25056 0.25183 0.25336 0.25426 0.27236 Eigenvalues --- 0.28349 0.28914 0.29449 0.29884 0.31037 Eigenvalues --- 0.32194 0.32903 0.33812 0.34437 0.34963 Eigenvalues --- 0.34985 0.34998 0.35276 0.35338 0.35871 Eigenvalues --- 0.35934 0.35963 0.36005 0.36011 0.36044 Eigenvalues --- 0.36145 0.36352 0.36389 0.36476 0.36784 Eigenvalues --- 0.37290 0.40051 0.41350 0.42141 0.42903 Eigenvalues --- 0.43527 0.44757 0.45259 0.46162 0.46579 Eigenvalues --- 0.47243 0.47704 0.48035 0.48247 0.48504 Eigenvalues --- 0.48853 0.49569 0.50380 0.51261 0.53217 Eigenvalues --- 0.53763 0.55009 0.55983 0.57833 0.60570 Eigenvalues --- 0.62540 0.66053 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.17343078D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.69845 -0.57902 0.09407 -0.13974 -0.07375 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113697 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29768 -0.00003 0.00002 -0.00008 -0.00007 3.29761 R2 3.23476 0.00001 -0.00005 0.00003 -0.00003 3.23474 R3 2.55754 -0.00001 0.00000 -0.00002 -0.00001 2.55753 R4 2.52960 0.00001 0.00004 0.00000 0.00005 2.52965 R5 2.65434 0.00002 0.00001 0.00003 0.00004 2.65438 R6 1.83601 0.00000 -0.00000 -0.00000 -0.00000 1.83601 R7 2.55088 0.00001 -0.00003 0.00002 -0.00000 2.55088 R8 2.72923 -0.00000 0.00004 -0.00001 0.00003 2.72926 R9 2.53222 -0.00000 -0.00004 0.00000 -0.00003 2.53219 R10 2.44496 0.00001 0.00001 0.00001 0.00002 2.44498 R11 2.59869 -0.00002 0.00003 -0.00004 -0.00001 2.59868 R12 2.49547 0.00000 -0.00000 0.00001 0.00001 2.49547 R13 2.49337 -0.00000 0.00003 -0.00000 0.00003 2.49340 R14 2.55414 -0.00002 0.00002 -0.00003 -0.00001 2.55413 R15 2.19050 -0.00001 0.00000 -0.00001 -0.00000 2.19049 R16 2.93655 -0.00000 -0.00004 -0.00002 -0.00006 2.93649 R17 2.91657 -0.00000 -0.00000 -0.00001 -0.00001 2.91657 R18 2.88444 -0.00001 -0.00001 -0.00003 -0.00004 2.88440 R19 2.88377 0.00000 -0.00003 0.00001 -0.00002 2.88375 R20 2.83403 0.00001 -0.00001 0.00001 0.00001 2.83404 R21 2.06144 0.00000 -0.00001 0.00002 0.00001 2.06145 R22 2.05732 0.00000 -0.00000 0.00001 0.00000 2.05732 R23 2.05176 -0.00000 0.00001 -0.00000 0.00000 2.05176 R24 2.62584 0.00001 -0.00002 0.00003 0.00001 2.62585 R25 2.63073 -0.00002 0.00001 -0.00004 -0.00003 2.63071 R26 2.05391 -0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05747 0.00000 0.00001 -0.00000 0.00001 2.05748 R28 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R29 2.60812 -0.00001 0.00003 -0.00002 0.00001 2.60813 R30 2.62268 0.00001 -0.00001 0.00003 0.00002 2.62270 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58585 0.00001 0.00000 0.00002 0.00002 2.58587 R33 2.77133 0.00001 -0.00001 0.00002 0.00000 2.77134 R34 2.61433 0.00001 -0.00004 0.00003 -0.00001 2.61432 R35 2.03871 -0.00000 -0.00000 -0.00000 -0.00001 2.03870 R36 2.61211 -0.00001 0.00001 -0.00003 -0.00001 2.61210 R37 2.04011 -0.00000 -0.00001 -0.00000 -0.00001 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03376 -0.00000 -0.00000 -0.00000 -0.00001 2.03375 R40 2.64256 -0.00000 0.00002 -0.00000 0.00001 2.64258 R41 2.64237 0.00000 -0.00003 0.00000 -0.00002 2.64235 R42 2.03508 0.00000 -0.00000 0.00001 0.00000 2.03508 R43 2.61022 -0.00001 0.00001 -0.00002 -0.00001 2.61021 R44 2.04268 0.00000 -0.00001 0.00001 0.00000 2.04268 R45 2.61180 -0.00000 0.00002 -0.00000 0.00002 2.61182 R46 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R47 2.64287 0.00000 -0.00002 0.00001 -0.00001 2.64286 R48 2.04150 0.00000 -0.00001 0.00001 0.00000 2.04150 R49 2.64073 -0.00001 -0.00000 -0.00001 -0.00001 2.64072 R50 2.04169 0.00000 -0.00001 0.00001 -0.00000 2.04169 R51 2.69735 0.00000 0.00001 0.00001 0.00001 2.69736 A1 1.55880 0.00000 -0.00000 0.00001 0.00001 1.55881 A2 1.86657 -0.00000 -0.00001 -0.00003 -0.00003 1.86654 A3 2.09237 0.00001 0.00001 0.00003 0.00004 2.09241 A4 1.91185 -0.00000 0.00003 -0.00003 -0.00000 1.91185 A5 2.26976 -0.00001 0.00001 -0.00004 -0.00003 2.26973 A6 1.95529 0.00000 -0.00000 -0.00001 -0.00001 1.95528 A7 1.78933 0.00000 -0.00003 0.00002 -0.00000 1.78933 A8 1.79068 0.00001 -0.00005 0.00003 -0.00002 1.79066 A9 1.87172 0.00000 -0.00005 0.00004 -0.00000 1.87172 A10 1.89738 -0.00000 -0.00003 0.00000 -0.00003 1.89735 A11 1.93024 -0.00000 0.00000 -0.00006 -0.00005 1.93019 A12 1.92132 0.00000 0.00003 0.00001 0.00004 1.92136 A13 1.91051 0.00000 -0.00000 0.00003 0.00003 1.91054 A14 1.93173 -0.00000 0.00004 -0.00003 0.00001 1.93175 A15 1.93703 -0.00001 0.00002 -0.00003 -0.00001 1.93701 A16 1.94660 0.00001 0.00000 0.00005 0.00005 1.94665 A17 1.85422 0.00001 -0.00003 0.00004 0.00001 1.85422 A18 1.92199 0.00001 0.00000 0.00003 0.00003 1.92201 A19 1.91652 -0.00000 0.00001 -0.00004 -0.00003 1.91649 A20 1.88554 -0.00001 -0.00000 -0.00004 -0.00004 1.88550 A21 1.92943 -0.00001 0.00002 -0.00005 -0.00003 1.92940 A22 1.90275 0.00001 -0.00002 0.00004 0.00002 1.90277 A23 1.88147 -0.00000 -0.00002 -0.00001 -0.00003 1.88145 A24 1.88819 -0.00000 -0.00001 -0.00002 -0.00003 1.88817 A25 1.95359 0.00000 0.00007 -0.00002 0.00005 1.95364 A26 1.90791 0.00000 -0.00004 0.00005 0.00002 1.90792 A27 2.13999 -0.00001 -0.00000 -0.00003 -0.00003 2.13996 A28 2.10971 0.00000 0.00001 0.00000 0.00001 2.10972 A29 2.03349 0.00001 -0.00001 0.00003 0.00002 2.03351 A30 1.91326 -0.00000 0.00003 -0.00001 0.00001 1.91327 A31 1.93031 -0.00000 0.00002 -0.00003 -0.00001 1.93030 A32 1.92263 0.00000 -0.00000 0.00002 0.00001 1.92264 A33 1.90272 0.00000 -0.00002 -0.00000 -0.00002 1.90270 A34 1.89856 0.00000 -0.00002 0.00003 0.00000 1.89856 A35 1.89589 0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98653 0.00000 0.00000 0.00002 0.00002 1.98655 A37 2.11867 -0.00001 -0.00003 -0.00003 -0.00006 2.11861 A38 2.17794 0.00001 0.00003 0.00001 0.00005 2.17799 A39 2.07513 -0.00000 -0.00000 0.00000 0.00000 2.07513 A40 2.04783 0.00001 -0.00002 0.00002 0.00001 2.04783 A41 2.16020 -0.00001 0.00002 -0.00003 -0.00001 2.16019 A42 2.12903 -0.00000 -0.00001 -0.00000 -0.00001 2.12902 A43 2.05695 0.00000 0.00005 -0.00001 0.00004 2.05699 A44 2.09719 0.00000 -0.00004 0.00001 -0.00003 2.09716 A45 1.99954 0.00000 -0.00003 0.00001 -0.00001 1.99953 A46 2.07282 -0.00000 0.00002 -0.00002 0.00000 2.07282 A47 2.21081 0.00000 0.00001 0.00000 0.00001 2.21082 A48 2.04458 0.00000 -0.00003 0.00001 -0.00002 2.04456 A49 2.11424 0.00000 -0.00002 0.00000 -0.00001 2.11423 A50 2.12436 -0.00000 0.00005 -0.00001 0.00003 2.12440 A51 2.06802 -0.00000 0.00000 -0.00001 -0.00001 2.06801 A52 2.12326 0.00000 -0.00002 0.00001 -0.00000 2.12326 A53 2.09190 -0.00000 0.00002 -0.00000 0.00001 2.09191 A54 1.92731 -0.00000 0.00002 -0.00000 0.00002 1.92733 A55 2.14052 0.00002 -0.00006 0.00008 0.00003 2.14055 A56 2.21534 -0.00001 0.00004 -0.00008 -0.00004 2.21530 A57 1.92460 -0.00001 0.00003 -0.00003 0.00000 1.92460 A58 2.10865 0.00001 -0.00007 0.00003 -0.00004 2.10861 A59 2.24994 0.00000 0.00003 0.00000 0.00004 2.24997 A60 2.06790 -0.00000 0.00001 -0.00002 -0.00001 2.06790 A61 2.08423 0.00000 -0.00003 0.00001 -0.00002 2.08421 A62 2.13105 0.00000 0.00002 0.00001 0.00003 2.13108 A63 2.12610 0.00000 0.00001 0.00000 0.00001 2.12611 A64 2.08177 0.00000 0.00003 -0.00001 0.00003 2.08179 A65 2.07531 -0.00000 -0.00004 0.00001 -0.00004 2.07528 A66 2.00536 -0.00000 0.00004 -0.00003 0.00001 2.00537 A67 2.12278 0.00000 0.00001 0.00000 0.00001 2.12279 A68 2.15503 0.00000 -0.00004 0.00002 -0.00002 2.15501 A69 2.10836 0.00000 0.00002 -0.00000 0.00002 2.10838 A70 2.09857 0.00000 0.00003 -0.00000 0.00003 2.09860 A71 2.07622 -0.00000 -0.00005 0.00000 -0.00004 2.07617 A72 2.10762 -0.00000 0.00004 -0.00002 0.00002 2.10764 A73 2.07149 -0.00000 0.00003 -0.00001 0.00002 2.07150 A74 2.10408 0.00000 -0.00006 0.00003 -0.00004 2.10404 A75 2.09122 0.00000 0.00000 0.00001 0.00001 2.09123 A76 2.10144 -0.00000 -0.00002 0.00001 -0.00001 2.10143 A77 2.09052 -0.00000 0.00002 -0.00002 0.00000 2.09052 A78 2.09177 0.00001 -0.00001 0.00002 0.00001 2.09178 A79 2.10125 -0.00000 -0.00001 -0.00001 -0.00002 2.10123 A80 2.09016 -0.00000 0.00002 -0.00001 0.00001 2.09017 A81 2.09208 -0.00001 -0.00000 -0.00002 -0.00002 2.09205 A82 2.09420 0.00001 0.00000 0.00002 0.00002 2.09422 A83 2.09691 0.00000 -0.00000 0.00000 0.00000 2.09691 A84 3.14090 -0.00000 -0.00001 -0.00008 -0.00009 3.14081 A85 3.14172 -0.00000 -0.00022 0.00034 0.00012 3.14184 D1 0.00544 0.00000 -0.00004 0.00008 0.00004 0.00548 D2 -3.12729 0.00000 -0.00000 -0.00002 -0.00002 -3.12731 D3 -0.00513 -0.00000 0.00004 -0.00004 0.00000 -0.00513 D4 3.13490 -0.00000 0.00024 -0.00006 0.00018 3.13508 D5 -2.87267 0.00000 -0.00022 0.00004 -0.00018 -2.87286 D6 -0.79583 0.00000 -0.00023 0.00007 -0.00015 -0.79598 D7 1.32838 -0.00000 -0.00019 0.00000 -0.00019 1.32820 D8 3.02591 -0.00000 0.00021 -0.00006 0.00015 3.02606 D9 0.01547 0.00001 -0.00015 0.00027 0.00012 0.01559 D10 -1.01590 0.00001 -0.00012 0.00021 0.00009 -1.01581 D11 1.05755 -0.00000 -0.00013 0.00018 0.00005 1.05760 D12 3.12687 0.00001 -0.00020 0.00026 0.00007 3.12694 D13 1.96399 -0.00000 0.00033 -0.00019 0.00014 1.96412 D14 -2.24575 -0.00001 0.00032 -0.00022 0.00010 -2.24565 D15 -0.17642 -0.00000 0.00025 -0.00014 0.00011 -0.17631 D16 -0.02200 -0.00000 0.00016 -0.00024 -0.00007 -0.02207 D17 3.12376 0.00000 -0.00010 0.00004 -0.00006 3.12369 D18 -3.01492 0.00000 -0.00025 0.00013 -0.00012 -3.01504 D19 0.13083 0.00001 -0.00051 0.00040 -0.00011 0.13073 D20 -0.00410 -0.00000 0.00003 -0.00010 -0.00007 -0.00418 D21 3.12828 -0.00000 -0.00002 0.00001 -0.00001 3.12827 D22 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00007 D23 -3.13644 0.00000 -0.00015 0.00004 -0.00010 -3.13655 D24 -0.00445 -0.00001 0.00010 -0.00022 -0.00013 -0.00458 D25 3.13147 -0.00000 0.00005 -0.00006 -0.00001 3.13147 D26 0.01779 0.00000 -0.00010 0.00009 -0.00000 0.01778 D27 -3.12819 -0.00001 0.00018 -0.00020 -0.00002 -3.12821 D28 -0.00816 0.00000 -0.00000 0.00009 0.00009 -0.00807 D29 3.13922 -0.00000 0.00004 -0.00008 -0.00004 3.13918 D30 -0.90851 -0.00000 -0.00009 -0.00005 -0.00014 -0.90865 D31 1.24156 0.00000 -0.00008 -0.00000 -0.00008 1.24148 D32 -2.99109 0.00000 -0.00010 -0.00000 -0.00010 -2.99119 D33 -2.96987 -0.00000 -0.00005 -0.00008 -0.00013 -2.96999 D34 -0.81980 0.00000 -0.00003 -0.00004 -0.00007 -0.81986 D35 1.23074 -0.00000 -0.00006 -0.00004 -0.00009 1.23065 D36 1.18625 -0.00000 -0.00012 -0.00007 -0.00019 1.18606 D37 -2.94686 0.00000 -0.00010 -0.00003 -0.00013 -2.94699 D38 -0.89633 0.00000 -0.00013 -0.00003 -0.00015 -0.89648 D39 1.28864 -0.00000 0.00008 -0.00010 -0.00001 1.28862 D40 -0.79364 -0.00000 0.00010 -0.00011 -0.00000 -0.79364 D41 -2.89682 -0.00001 0.00011 -0.00015 -0.00004 -2.89686 D42 -2.94908 0.00000 0.00003 -0.00004 -0.00001 -2.94910 D43 1.25183 0.00000 0.00005 -0.00005 -0.00000 1.25183 D44 -0.85136 -0.00000 0.00006 -0.00009 -0.00004 -0.85139 D45 -0.83467 0.00000 0.00007 -0.00001 0.00006 -0.83461 D46 -2.91694 0.00000 0.00009 -0.00002 0.00007 -2.91687 D47 1.26306 0.00000 0.00010 -0.00006 0.00004 1.26310 D48 -3.03404 0.00001 0.00017 -0.00001 0.00016 -3.03388 D49 0.10960 0.00000 0.00019 -0.00004 0.00014 0.10974 D50 1.19060 0.00000 0.00023 -0.00005 0.00018 1.19078 D51 -1.94894 -0.00000 0.00024 -0.00008 0.00016 -1.94878 D52 -0.93020 0.00000 0.00017 -0.00007 0.00010 -0.93009 D53 2.21344 -0.00000 0.00018 -0.00010 0.00008 2.21353 D54 1.12827 0.00000 -0.00020 0.00004 -0.00016 1.12812 D55 -0.97026 0.00000 -0.00021 0.00007 -0.00014 -0.97039 D56 -3.06634 0.00000 -0.00021 0.00008 -0.00014 -3.06647 D57 -1.03589 -0.00000 -0.00022 -0.00001 -0.00023 -1.03612 D58 -3.13443 -0.00000 -0.00022 0.00002 -0.00021 -3.13463 D59 1.05268 -0.00000 -0.00023 0.00002 -0.00021 1.05248 D60 -3.11008 0.00000 -0.00022 0.00005 -0.00017 -3.11025 D61 1.07457 0.00000 -0.00022 0.00008 -0.00015 1.07442 D62 -1.02150 0.00000 -0.00023 0.00008 -0.00015 -1.02165 D63 1.85270 0.00001 -0.00013 0.00028 0.00015 1.85285 D64 -1.27902 0.00001 -0.00008 0.00016 0.00007 -1.27894 D65 -2.27187 0.00000 -0.00010 0.00028 0.00018 -2.27169 D66 0.87960 0.00000 -0.00006 0.00016 0.00011 0.87971 D67 -0.17883 0.00000 -0.00009 0.00023 0.00014 -0.17869 D68 2.97264 -0.00000 -0.00004 0.00011 0.00006 2.97270 D69 0.00669 -0.00000 0.00006 -0.00007 -0.00002 0.00668 D70 3.14033 -0.00000 0.00003 -0.00002 0.00000 3.14034 D71 -3.13686 0.00000 0.00005 -0.00004 0.00000 -3.13686 D72 -0.00322 0.00000 0.00001 0.00001 0.00002 -0.00320 D73 3.14082 0.00000 -0.00001 0.00001 0.00001 3.14083 D74 0.00615 0.00000 0.00002 0.00000 0.00002 0.00618 D75 0.00115 -0.00000 0.00000 -0.00002 -0.00001 0.00114 D76 -3.13352 -0.00000 0.00003 -0.00003 0.00001 -3.13351 D77 3.13658 -0.00000 -0.00005 0.00005 -0.00000 3.13657 D78 -0.00175 -0.00000 -0.00004 0.00003 -0.00001 -0.00175 D79 0.00282 -0.00000 -0.00002 -0.00001 -0.00002 0.00280 D80 -3.13550 -0.00000 -0.00000 -0.00002 -0.00003 -3.13553 D81 0.00113 0.00000 -0.00002 0.00002 0.00000 0.00113 D82 -3.14093 -0.00000 0.00003 -0.00004 -0.00001 -3.14094 D83 3.13564 0.00000 -0.00005 0.00003 -0.00002 3.13563 D84 -0.00642 -0.00000 0.00000 -0.00003 -0.00003 -0.00645 D85 0.00409 -0.00000 -0.00004 -0.00001 -0.00005 0.00405 D86 -3.13577 -0.00000 -0.00026 0.00001 -0.00025 -3.13602 D87 3.14005 0.00000 0.00013 0.00002 0.00015 3.14020 D88 0.00018 0.00000 -0.00009 0.00004 -0.00005 0.00013 D89 -3.03386 -0.00001 -0.00193 -0.00011 -0.00204 -3.03590 D90 0.10789 -0.00000 -0.00195 -0.00009 -0.00204 0.10585 D91 0.11358 -0.00001 -0.00210 -0.00014 -0.00224 0.11134 D92 -3.02785 -0.00001 -0.00212 -0.00012 -0.00224 -3.03010 D93 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00030 0.00000 -0.00000 0.00001 0.00001 -0.00029 D95 -0.00346 0.00000 -0.00001 0.00002 0.00001 -0.00345 D96 3.13800 0.00000 -0.00001 0.00003 0.00002 3.13801 D97 3.13987 -0.00000 0.00002 -0.00001 0.00001 3.13988 D98 -0.00159 -0.00000 0.00002 -0.00002 -0.00000 -0.00159 D99 -0.00126 0.00000 -0.00003 0.00005 0.00002 -0.00124 D100 3.14047 0.00000 -0.00003 0.00004 0.00001 3.14048 D101 -3.13759 0.00000 -0.00013 0.00001 -0.00012 -3.13771 D102 0.01265 -0.00000 -0.00028 0.00001 -0.00028 0.01237 D103 0.00384 -0.00000 -0.00011 -0.00000 -0.00012 0.00372 D104 -3.12911 -0.00000 -0.00027 -0.00001 -0.00027 -3.12938 D105 3.13854 -0.00000 0.00012 -0.00002 0.00010 3.13864 D106 -0.00086 -0.00000 0.00012 -0.00001 0.00011 -0.00075 D107 -0.00289 0.00000 0.00010 -0.00000 0.00010 -0.00280 D108 3.14089 0.00000 0.00010 0.00000 0.00011 3.14099 D109 -0.00232 0.00000 0.00005 0.00001 0.00006 -0.00226 D110 -3.13965 -0.00000 -0.00002 -0.00000 -0.00002 -3.13968 D111 3.13074 0.00000 0.00020 0.00001 0.00021 3.13095 D112 -0.00660 0.00000 0.00013 0.00000 0.00013 -0.00647 D113 0.00045 -0.00000 -0.00001 -0.00000 -0.00002 0.00043 D114 -3.14018 0.00000 -0.00004 0.00001 -0.00004 -3.14022 D115 3.13981 -0.00000 -0.00002 -0.00001 -0.00003 3.13978 D116 -0.00082 -0.00000 -0.00005 0.00000 -0.00004 -0.00086 D117 -0.00019 -0.00000 0.00004 -0.00002 0.00002 -0.00017 D118 -3.13990 -0.00000 0.00001 -0.00002 -0.00001 -3.13991 D119 3.13717 0.00000 0.00011 -0.00000 0.00010 3.13727 D120 -0.00254 0.00000 0.00007 -0.00001 0.00007 -0.00247 D121 0.00112 -0.00000 -0.00005 0.00001 -0.00004 0.00108 D122 3.14082 0.00000 -0.00002 0.00002 -0.00001 3.14082 D123 -3.14143 -0.00000 -0.00003 0.00000 -0.00003 -3.14145 D124 -0.00173 -0.00000 0.00000 0.00000 0.00001 -0.00172 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.007534 0.000006 NO RMS Displacement 0.001137 0.000004 NO Predicted change in Energy=-3.503963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.736013 -1.587934 2.605319 2 9 0 -3.553702 -0.922725 1.742584 3 9 0 -6.928971 -0.950150 -1.490055 4 8 0 -0.781844 0.296733 -1.224850 5 7 0 -2.163947 1.985941 0.796926 6 7 0 1.557822 -1.052049 0.243063 7 7 0 -1.953195 2.722584 -0.314415 8 7 0 -3.770845 3.465296 0.789254 9 7 0 8.638013 0.811896 -1.741103 10 6 0 -1.500022 -0.193091 -0.121540 11 6 0 -0.867369 -1.557000 0.271125 12 6 0 -1.362681 0.809890 1.043445 13 6 0 -2.968036 -0.399200 -0.485168 14 6 0 -0.772746 -2.483673 -0.937609 15 6 0 0.486387 -1.377759 0.891080 16 6 0 -3.928788 -0.756856 0.452836 17 6 0 -3.409221 -0.236151 -1.795413 18 6 0 2.649256 -0.943209 1.072524 19 6 0 -5.261921 -0.947917 0.150999 20 6 0 -4.738117 -0.418581 -2.151707 21 6 0 -3.257297 2.432476 1.429959 22 6 0 2.388641 -1.196389 2.391786 23 6 0 -5.642163 -0.771396 -1.167394 24 6 0 3.943603 -0.573131 0.490794 25 6 0 -2.941742 3.597024 -0.270001 26 6 0 5.117903 -0.565232 1.250042 27 6 0 4.009666 -0.217533 -0.859891 28 6 0 6.325255 -0.208657 0.681669 29 6 0 5.212785 0.139836 -1.438715 30 6 0 6.379602 0.147009 -0.669801 31 6 0 7.625655 0.514120 -1.261407 32 1 0 -1.527178 -1.994558 1.021592 33 1 0 -0.316727 1.102487 1.118327 34 1 0 -1.684180 0.381208 1.987752 35 1 0 -0.090058 -2.060162 -1.669656 36 1 0 -1.750736 -2.613644 -1.398113 37 1 0 -0.399109 -3.459824 -0.633607 38 1 0 -1.005851 1.237986 -1.313284 39 1 0 -2.679245 0.034280 -2.543585 40 1 0 -5.973382 -1.220170 0.914926 41 1 0 -5.074357 -0.291299 -3.169662 42 1 0 -3.628185 1.983402 2.336097 43 1 0 3.062566 -1.173263 3.230554 44 1 0 -3.060047 4.354517 -1.026285 45 1 0 5.093591 -0.847232 2.293267 46 1 0 3.100862 -0.225375 -1.443038 47 1 0 7.228842 -0.206492 1.273793 48 1 0 5.256799 0.414782 -2.482634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425886 0.000000 3 F 8.713830 4.673666 0.000000 4 O 4.530570 4.239805 6.277915 0.000000 5 N 4.944961 3.359468 6.046186 2.975099 0.000000 6 N 2.557889 5.328505 8.662548 3.073763 4.836084 7 N 5.859800 4.481199 6.295192 2.843538 1.349866 8 N 7.010350 4.495633 5.887714 4.799014 2.184187 9 N 9.332319 12.797770 15.668402 9.448048 11.158061 10 C 3.792255 2.867914 5.649731 1.404635 2.456126 11 C 2.832005 3.127919 6.341375 2.383607 3.809201 12 C 3.548736 2.879466 6.363957 2.397054 1.444262 13 C 4.968318 2.362195 4.123390 2.410579 2.824752 14 C 3.953611 4.165778 6.368359 2.795219 4.992144 15 C 1.745022 4.153846 7.800013 2.981526 4.283411 16 C 5.204253 1.353386 3.579565 3.718594 3.279634 17 C 6.194895 3.606894 3.604397 2.740916 3.634367 18 C 2.534883 6.239077 9.915104 4.311360 5.641170 19 C 6.512182 2.334907 2.339256 4.849042 4.315343 20 C 7.345937 4.101525 2.349508 4.125874 4.593748 21 C 5.787201 3.382745 5.783583 4.211565 1.339977 22 C 1.711749 5.983962 10.096892 5.036015 5.779002 23 C 7.455282 3.585044 1.338633 4.976636 4.853807 24 C 3.973623 7.609125 11.057974 5.101956 6.629083 25 C 6.976901 4.985291 6.169547 4.058180 2.083000 26 C 4.699326 8.692936 12.360561 6.455625 7.729110 27 C 4.960090 8.029615 10.981239 4.832829 6.761201 28 C 6.069799 9.961386 13.451420 7.375709 8.769042 29 C 6.275420 9.386213 12.190691 6.000494 7.926057 30 C 6.751781 10.277863 13.378890 7.184484 8.861444 31 C 8.175412 11.664755 14.629884 8.410388 10.111345 32 H 2.792054 2.403218 6.048019 3.294244 4.037366 33 H 3.249273 3.869003 7.398564 2.521122 2.072682 34 H 3.180605 2.292479 6.432378 3.337987 2.055093 35 H 4.379589 4.993393 6.930737 2.496272 5.172619 36 H 4.823222 3.996733 5.439649 3.072306 5.113230 37 H 3.909362 4.694103 7.047770 3.822012 5.900629 38 H 5.135695 4.527532 6.316846 0.971574 2.520637 39 H 6.388019 4.477922 4.487672 2.325527 3.903015 40 H 6.928828 2.574556 2.601922 5.816503 4.980448 41 H 8.294098 5.180854 2.587423 4.749077 5.421266 42 H 5.645631 2.967048 5.842975 4.860746 2.124393 43 H 2.444528 6.786149 11.052816 6.065559 6.574158 44 H 7.931668 5.979935 6.582032 4.657816 3.120457 45 H 4.431084 8.665139 12.604211 6.943093 7.933333 46 H 4.882446 7.410648 10.056096 3.923724 6.133969 47 H 6.770389 10.816469 14.444222 8.406399 9.657052 48 H 7.094762 9.862369 12.302083 6.169373 8.263869 6 7 8 9 10 6 N 0.000000 7 N 5.185159 0.000000 8 N 7.007098 2.252457 0.000000 9 N 7.585533 10.856328 12.939204 0.000000 10 C 3.197054 2.956979 4.401134 10.315655 0.000000 11 C 2.477361 4.453842 5.824267 10.000651 1.553925 12 C 3.554823 2.418861 3.593751 10.381117 1.543381 13 C 4.630326 3.287034 4.147649 11.736460 1.526359 14 C 2.979107 5.374657 6.881925 10.003438 2.538043 15 C 1.293825 4.921137 6.448998 8.841492 2.524809 16 C 5.498548 4.074082 4.238478 12.852970 2.558641 17 C 5.430708 3.614896 4.529016 12.092857 2.539438 18 C 1.375165 6.045179 7.793129 6.845590 4.382347 19 C 6.821159 4.963552 4.701821 14.138075 3.846547 20 C 6.765727 4.582396 4.966827 13.438881 3.828536 21 C 6.061024 2.197199 1.319451 12.416937 3.519768 22 C 2.308268 6.444642 7.889151 7.756844 4.737628 23 C 7.342202 5.152082 5.027908 14.379130 4.311100 24 C 2.445953 6.803112 8.712674 5.379326 5.491124 25 C 6.490239 1.320547 1.351586 12.000492 4.057779 26 C 3.731645 7.953470 9.770739 4.820229 6.768800 27 C 2.815043 6.670648 8.764660 4.822640 5.558994 28 C 4.861286 8.838387 10.744335 3.501458 7.866406 29 C 4.196156 7.699734 9.835047 3.503611 6.848910 30 C 5.051795 8.728997 10.778286 2.586539 7.905994 31 C 6.444759 9.875650 11.949681 1.159159 9.223742 32 H 3.318381 4.921162 5.907456 10.901366 2.133723 33 H 2.986980 2.712101 4.197867 9.404688 2.148483 34 H 3.950790 3.294598 3.911798 10.983512 2.193820 35 H 2.718510 5.308730 7.079910 9.188746 2.805462 36 H 4.009812 5.448919 6.768968 10.944317 2.748013 37 H 3.224206 6.382729 7.832651 10.057023 3.485077 38 H 3.773446 2.024656 4.126351 9.662747 1.926769 39 H 5.186353 3.566977 4.906249 11.372290 2.703436 40 H 7.562982 5.763548 5.178856 14.989217 4.705327 41 H 7.497414 5.193994 5.611075 13.830651 4.698570 42 H 6.363129 3.221365 2.146878 12.979045 3.912311 43 H 3.347245 7.273395 8.612298 7.729414 5.745822 44 H 7.222667 2.096447 2.142926 12.243600 4.892135 45 H 4.092304 8.318701 9.971870 5.620656 7.052299 46 H 2.430494 5.958837 8.113233 5.641349 4.787017 47 H 5.825619 9.767890 11.606460 3.480299 8.839694 48 H 4.823220 7.874715 10.075180 3.484276 7.183237 11 12 13 14 15 11 C 0.000000 12 C 2.538500 0.000000 13 C 2.515011 2.525020 0.000000 14 C 1.526013 3.888464 3.060886 0.000000 15 C 1.499710 2.868462 3.845085 2.480437 0.000000 16 C 3.169469 3.064053 1.389538 3.856920 4.480106 17 C 3.532171 3.652622 1.392110 3.569059 4.867882 18 C 3.658638 4.378337 5.854598 4.257201 2.213539 19 C 4.438186 4.369258 2.442889 4.867885 5.811672 20 C 4.706252 4.807464 2.431238 4.632797 6.121603 21 C 4.792762 2.524232 3.430711 5.995572 5.368748 22 C 3.902416 4.462690 6.132403 4.768264 2.429729 23 C 5.048283 5.069738 2.784765 5.166809 6.493390 24 C 4.915456 5.511336 6.982372 5.285306 3.572114 25 C 5.582097 3.462180 4.002099 6.490387 6.152126 26 C 6.145354 6.628093 8.271695 6.570083 4.715930 27 C 5.182552 5.791407 6.990118 5.292721 4.101892 28 C 7.329421 7.763548 9.368194 7.627541 5.958441 29 C 6.539961 7.060230 8.253826 6.554425 5.483601 30 C 7.503838 7.957234 9.365403 7.625503 6.284206 31 C 8.875227 9.283857 10.661284 8.923270 7.692954 32 H 1.090874 2.809354 2.625180 2.155660 2.109958 33 H 2.844965 1.088687 3.443211 4.158770 2.616916 34 H 2.714892 1.085746 2.893554 4.194757 3.001336 35 H 2.150352 4.149420 3.527685 1.086884 2.712071 36 H 2.164068 4.222840 2.686828 1.088770 3.431114 37 H 2.158366 4.687369 3.998604 1.088528 2.728327 38 H 3.215816 2.421728 2.686322 3.747827 3.732039 39 H 3.706435 3.898936 2.123296 3.543160 4.879755 40 H 5.157450 5.039467 3.415605 5.663474 6.461735 41 H 5.580300 5.721837 3.413903 5.319061 6.970788 42 H 4.941726 2.860172 3.751283 6.231006 5.505922 43 H 4.934558 5.319694 7.125582 5.813809 3.485922 44 H 6.437169 4.441758 4.785301 7.211134 7.008029 45 H 6.334499 6.781708 8.538751 6.894231 4.844989 46 H 4.523101 5.213213 6.146483 4.512229 3.689387 47 H 8.269090 8.654499 10.349270 8.608209 6.854125 48 H 6.998325 7.510450 8.502961 6.866116 6.111626 16 17 18 19 20 16 C 0.000000 17 C 2.365525 0.000000 18 C 6.609796 6.740188 0.000000 19 C 1.380164 2.779861 7.964668 0.000000 20 C 2.748289 1.387873 8.077387 2.420129 0.000000 21 C 3.402574 4.188994 6.812516 4.132954 4.811412 22 C 6.622887 7.215948 1.368383 7.975836 8.487580 23 C 2.358179 2.380530 8.590365 1.383439 1.382263 24 C 7.874627 7.707420 1.466528 9.219414 9.076286 25 C 4.522502 4.151945 7.326346 5.120250 4.784649 26 C 9.083770 9.060626 2.503718 10.444860 10.427586 27 C 8.064315 7.477662 2.472155 9.355089 8.844938 28 C 10.271236 10.044736 3.768992 11.622855 11.422359 29 C 9.378187 8.637568 3.748465 10.650346 9.992029 30 C 10.408660 9.860775 4.259079 11.721674 11.230300 31 C 11.749858 11.073236 5.686439 13.046917 12.430826 32 H 2.761000 3.817015 4.307032 3.975135 4.781597 33 H 4.116676 4.454812 3.603335 5.440112 5.705740 34 H 2.947782 4.203479 4.622812 4.235618 5.205892 35 H 4.575961 3.789416 4.033729 5.594643 4.952940 36 H 3.408458 2.925900 5.315480 4.183636 3.782942 37 H 4.576573 4.560990 4.305433 5.529215 5.511876 38 H 3.955014 2.860370 4.879497 5.003642 4.168571 39 H 3.341526 1.079704 6.513420 3.859496 2.144203 40 H 2.146753 3.858646 8.628523 1.078834 3.401862 41 H 3.827735 2.159694 8.836023 3.390150 1.079578 42 H 3.338569 4.695075 7.040449 4.004544 5.209785 43 H 7.534463 8.247578 2.209263 8.878711 9.507310 44 H 5.391535 4.667731 8.066414 5.860892 5.183142 45 H 9.208620 9.454552 2.733899 10.575258 10.798335 46 H 7.300191 6.519622 2.654673 8.543955 7.873318 47 H 11.201320 11.072005 4.642830 12.563022 12.449383 48 H 9.714151 8.717562 4.613303 10.928698 10.035056 21 22 23 24 25 21 C 0.000000 22 C 6.780147 0.000000 23 C 4.764307 8.794441 0.000000 24 C 7.859305 2.533797 9.730150 0.000000 25 C 2.084613 7.646889 5.213510 8.085604 0.000000 26 C 8.897337 3.025030 11.030210 1.398392 9.197434 27 C 8.066890 3.762882 9.672596 1.398272 7.951157 28 C 9.967990 4.404207 12.122491 2.416927 10.063107 29 C 9.231889 4.943078 10.896506 2.417054 8.933888 30 C 10.124336 5.206323 12.067059 2.792789 9.947357 31 C 11.373750 6.610444 13.330280 4.220169 11.052469 32 H 4.770609 4.224706 4.818806 5.677293 5.910584 33 H 3.242366 3.771677 6.090667 4.620813 3.878257 34 H 2.644528 4.386335 5.191249 5.901152 4.125577 35 H 6.310532 4.835841 5.721805 4.811365 6.488058 36 H 5.977545 5.788471 4.311648 6.336968 6.423670 37 H 6.866348 4.695496 5.916264 5.334456 7.509747 38 H 3.744489 5.583574 5.055125 5.570631 3.225086 39 H 4.677022 7.180244 3.364803 7.310166 4.234529 40 H 4.580851 8.491473 2.155728 9.947117 5.813798 41 H 5.645986 9.351215 2.135877 9.736630 5.298597 42 H 1.077178 6.805613 4.890753 8.202011 3.141135 43 H 7.495610 1.076216 9.760929 2.939842 8.429783 44 H 3.125105 8.496115 5.741274 8.696802 1.076920 45 H 9.013275 2.729170 11.279998 2.155577 9.533538 46 H 7.466222 4.019453 8.764394 2.137956 7.245676 47 H 10.814233 5.065308 13.112638 3.397102 10.967717 48 H 9.584847 5.880660 11.041931 3.397312 9.068544 26 27 28 29 30 26 C 0.000000 27 C 2.408506 0.000000 28 C 1.381264 2.781805 0.000000 29 C 2.781284 1.382116 2.419725 0.000000 30 C 2.405196 2.405332 1.398543 1.397406 0.000000 31 C 3.709608 3.711052 2.447242 2.448156 1.427380 32 H 6.800902 6.111828 8.060130 7.485710 8.364466 33 H 5.686286 4.936951 6.784224 6.167712 6.996511 34 H 6.907120 6.394329 8.136636 7.705003 8.493646 35 H 6.154861 4.567137 7.079057 5.745735 6.908533 36 H 7.641134 6.262049 8.679348 7.488253 8.617079 37 H 6.508780 5.477313 7.584003 6.715587 7.678638 38 H 6.879142 5.242090 7.734191 6.316098 7.493278 39 H 8.691751 6.902156 9.567774 7.969694 9.251297 40 H 11.115658 10.189038 12.342367 11.511714 12.529036 41 H 11.112649 9.373364 12.032901 10.440658 11.731777 42 H 9.174372 8.567101 10.325367 9.788293 10.609598 43 H 2.918312 4.306061 4.251167 5.305634 5.287591 44 H 9.811446 8.420936 10.574666 9.293728 10.341044 45 H 1.080941 3.393203 2.126504 3.862150 3.379661 46 H 3.381810 1.079836 3.861524 2.143273 3.389204 47 H 2.141336 3.862101 1.080317 3.397371 2.150286 48 H 3.861682 2.142068 3.397512 1.080416 2.149129 31 32 33 34 35 31 C 0.000000 32 H 9.761142 0.000000 33 H 8.312084 3.326596 0.000000 34 H 9.861426 2.569510 1.773716 0.000000 35 H 8.144067 3.051628 4.222153 4.677408 0.000000 36 H 9.885257 2.507633 4.711526 4.520802 1.771420 37 H 8.976814 2.481778 4.887815 4.824567 1.768604 38 H 8.661960 4.021538 2.531004 3.477216 3.441432 39 H 10.395441 4.260744 4.486887 4.652260 3.443012 40 H 13.880849 4.514397 6.118320 4.702405 6.480674 41 H 12.867806 5.748928 6.554733 6.208419 5.497465 42 H 11.905870 4.686824 3.636581 2.543132 6.701850 43 H 6.621688 5.159436 4.589135 5.147090 5.893868 44 H 11.357295 6.845017 4.764543 5.173453 7.098089 45 H 4.571688 6.838721 5.869705 6.894969 6.636730 46 H 4.588419 5.533820 4.472553 5.919028 3.687787 47 H 2.665330 8.940283 7.659844 8.960864 8.103474 48 H 2.666972 8.006676 6.671136 8.256068 5.947703 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923914 4.785343 0.000000 39 H 3.030798 4.588660 2.400583 0.000000 40 H 5.012250 6.203750 5.973593 4.938247 0.000000 41 H 4.424717 6.191047 4.726266 2.496905 4.284263 42 H 6.213048 6.991049 4.555246 5.339556 4.216936 43 H 6.831335 5.669505 6.558399 8.232086 9.328058 44 H 7.099846 8.264303 3.743643 4.594742 6.582778 45 H 7.974417 6.749962 7.386375 9.197238 11.158709 46 H 5.407758 4.833905 4.361576 5.889674 9.428229 47 H 9.672967 8.509288 8.751551 10.620759 13.245944 48 H 7.710583 7.100758 6.423848 7.945394 11.846242 41 42 43 44 45 41 H 0.000000 42 H 6.130176 0.000000 43 H 10.389905 7.451894 0.000000 44 H 5.498647 4.153382 9.282425 0.000000 45 H 11.555943 9.169717 2.260502 10.225431 0.000000 46 H 8.355823 8.027492 4.768902 7.688036 4.279913 47 H 13.081291 11.126507 4.703341 11.487140 2.451361 48 H 10.378021 10.228571 6.322742 9.317317 4.942524 46 47 48 46 H 0.000000 47 H 4.941837 0.000000 48 H 2.477625 4.287853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892306 0.0624004 0.0604958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2117077166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1718765178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000025 -0.000065 -0.000007 Rot= 1.000000 -0.000041 -0.000002 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1507 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3323 2782. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107182 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013925 -0.000003486 -0.000022912 2 9 0.000001628 -0.000004067 -0.000005917 3 9 0.000010782 0.000000587 0.000004004 4 8 0.000003603 0.000006071 -0.000007840 5 7 0.000022233 -0.000003900 0.000012528 6 7 0.000008651 0.000006543 0.000008929 7 7 0.000001363 0.000013004 -0.000001077 8 7 0.000024306 -0.000018101 0.000000896 9 7 -0.000009996 0.000008268 0.000004371 10 6 -0.000000386 -0.000009078 -0.000005459 11 6 0.000001239 0.000012198 0.000004016 12 6 -0.000011454 0.000001751 0.000006222 13 6 -0.000001250 0.000004098 -0.000019167 14 6 0.000001310 -0.000012746 -0.000012242 15 6 0.000003568 -0.000005070 0.000017027 16 6 -0.000018975 -0.000007738 0.000015738 17 6 0.000006756 0.000001728 0.000005654 18 6 -0.000017766 -0.000002057 -0.000006545 19 6 0.000021519 0.000000125 0.000011930 20 6 -0.000009936 -0.000005560 0.000005932 21 6 -0.000022386 -0.000018787 0.000003609 22 6 0.000013556 -0.000004409 0.000007500 23 6 -0.000012277 0.000002984 -0.000029609 24 6 0.000013004 -0.000001465 0.000004387 25 6 -0.000020938 0.000004358 0.000005496 26 6 0.000007253 0.000004805 -0.000005889 27 6 -0.000000045 0.000006582 -0.000022331 28 6 -0.000016519 -0.000004025 0.000010378 29 6 -0.000003127 -0.000000556 0.000017859 30 6 0.000002681 0.000011649 -0.000013352 31 6 0.000010768 -0.000002511 0.000000218 32 1 0.000001434 -0.000005489 0.000001991 33 1 0.000002725 -0.000003391 -0.000002859 34 1 -0.000003601 -0.000005152 -0.000003421 35 1 -0.000000241 0.000004358 0.000000063 36 1 0.000001092 0.000002188 -0.000002934 37 1 -0.000001372 0.000001519 -0.000004893 38 1 0.000003056 0.000006052 0.000002602 39 1 0.000001402 0.000002777 0.000003859 40 1 -0.000002172 -0.000003801 -0.000003272 41 1 -0.000002750 0.000003671 -0.000000675 42 1 -0.000002853 0.000009269 0.000010483 43 1 0.000003117 -0.000002603 -0.000002952 44 1 0.000001202 0.000000370 0.000003670 45 1 -0.000000504 -0.000001862 0.000002499 46 1 0.000000243 0.000002456 0.000004013 47 1 0.000003481 0.000001612 0.000000409 48 1 0.000000503 0.000006829 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029609 RMS 0.000009070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018743 RMS 0.000004452 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.60D-08 DEPred=-3.50D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.45D-03 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00115 0.00288 0.00415 0.00557 0.00808 Eigenvalues --- 0.00849 0.01141 0.01328 0.01575 0.01738 Eigenvalues --- 0.01770 0.01848 0.01907 0.02034 0.02105 Eigenvalues --- 0.02117 0.02179 0.02187 0.02197 0.02222 Eigenvalues --- 0.02225 0.02230 0.02242 0.02255 0.02260 Eigenvalues --- 0.02286 0.02292 0.02314 0.02319 0.02331 Eigenvalues --- 0.02424 0.02528 0.02606 0.02672 0.02920 Eigenvalues --- 0.03553 0.03956 0.04048 0.04898 0.05179 Eigenvalues --- 0.05570 0.05588 0.05679 0.05763 0.05965 Eigenvalues --- 0.06320 0.07292 0.08198 0.09425 0.12781 Eigenvalues --- 0.15464 0.15961 0.15989 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16030 0.16056 0.16282 0.16648 0.16994 Eigenvalues --- 0.18360 0.19011 0.19984 0.22050 0.22441 Eigenvalues --- 0.22876 0.23073 0.23689 0.23935 0.24137 Eigenvalues --- 0.24413 0.24670 0.24973 0.24990 0.25042 Eigenvalues --- 0.25046 0.25167 0.25388 0.25478 0.27294 Eigenvalues --- 0.28514 0.28811 0.29603 0.30009 0.31316 Eigenvalues --- 0.32315 0.32956 0.34042 0.34478 0.34963 Eigenvalues --- 0.34979 0.34995 0.35282 0.35460 0.35862 Eigenvalues --- 0.35934 0.35962 0.36005 0.36015 0.36048 Eigenvalues --- 0.36146 0.36371 0.36383 0.36479 0.36924 Eigenvalues --- 0.37288 0.40230 0.41377 0.42147 0.42901 Eigenvalues --- 0.43546 0.44734 0.45259 0.46119 0.46730 Eigenvalues --- 0.47250 0.47614 0.48026 0.48250 0.48446 Eigenvalues --- 0.48867 0.49570 0.50726 0.51427 0.53150 Eigenvalues --- 0.53617 0.54373 0.56287 0.59403 0.61052 Eigenvalues --- 0.62614 0.66209 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.45973795D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46836 -0.45406 -0.01430 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057836 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29761 -0.00002 -0.00003 -0.00005 -0.00008 3.29754 R2 3.23474 0.00001 -0.00001 0.00002 0.00001 3.23475 R3 2.55753 -0.00000 -0.00001 -0.00001 -0.00001 2.55752 R4 2.52965 -0.00001 0.00002 -0.00001 0.00001 2.52966 R5 2.65438 0.00001 0.00002 0.00002 0.00004 2.65441 R6 1.83601 0.00000 -0.00000 0.00000 0.00000 1.83601 R7 2.55088 0.00001 -0.00000 0.00002 0.00002 2.55089 R8 2.72926 -0.00001 0.00002 -0.00001 0.00000 2.72926 R9 2.53219 0.00001 -0.00002 0.00001 -0.00000 2.53219 R10 2.44498 0.00000 0.00001 0.00001 0.00001 2.44499 R11 2.59868 -0.00001 -0.00000 -0.00001 -0.00002 2.59867 R12 2.49547 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49340 -0.00001 0.00001 -0.00001 0.00000 2.49340 R14 2.55413 -0.00001 -0.00001 -0.00001 -0.00002 2.55411 R15 2.19049 -0.00001 -0.00000 -0.00000 -0.00001 2.19049 R16 2.93649 0.00000 -0.00003 0.00000 -0.00003 2.93647 R17 2.91657 0.00000 -0.00000 0.00001 0.00001 2.91657 R18 2.88440 0.00001 -0.00002 0.00002 0.00001 2.88441 R19 2.88375 0.00001 -0.00001 0.00002 0.00001 2.88376 R20 2.83404 0.00001 0.00000 0.00001 0.00001 2.83405 R21 2.06145 0.00000 0.00000 0.00000 0.00001 2.06146 R22 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62585 0.00001 0.00000 0.00003 0.00003 2.62588 R25 2.63071 -0.00001 -0.00001 -0.00001 -0.00002 2.63068 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R29 2.60813 -0.00001 0.00001 -0.00002 -0.00001 2.60812 R30 2.62270 0.00001 0.00001 0.00001 0.00002 2.62272 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58587 0.00000 0.00001 0.00001 0.00001 2.58588 R33 2.77134 0.00001 0.00000 0.00002 0.00002 2.77135 R34 2.61432 0.00001 -0.00001 0.00002 0.00001 2.61433 R35 2.03870 0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61210 -0.00001 -0.00001 -0.00002 -0.00002 2.61207 R37 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04010 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00001 -0.00000 0.00000 2.64258 R41 2.64235 0.00001 -0.00001 0.00001 0.00000 2.64235 R42 2.03508 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61021 -0.00001 -0.00000 -0.00001 -0.00001 2.61020 R44 2.04268 0.00000 0.00000 0.00000 0.00001 2.04269 R45 2.61182 -0.00001 0.00001 -0.00001 0.00000 2.61182 R46 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R47 2.64286 0.00001 -0.00000 0.00001 0.00001 2.64287 R48 2.04150 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64072 -0.00000 -0.00001 -0.00000 -0.00001 2.64071 R50 2.04169 0.00000 -0.00000 0.00001 0.00001 2.04170 R51 2.69736 -0.00000 0.00001 -0.00000 0.00000 2.69736 A1 1.55881 0.00000 0.00000 0.00001 0.00002 1.55883 A2 1.86654 0.00000 -0.00002 0.00001 -0.00001 1.86653 A3 2.09241 0.00001 0.00002 -0.00000 0.00002 2.09243 A4 1.91185 -0.00000 -0.00000 0.00001 0.00001 1.91186 A5 2.26973 -0.00000 -0.00002 -0.00003 -0.00004 2.26969 A6 1.95528 0.00000 -0.00001 0.00000 -0.00000 1.95527 A7 1.78933 0.00000 -0.00000 -0.00000 -0.00000 1.78932 A8 1.79066 0.00002 -0.00001 0.00003 0.00002 1.79068 A9 1.87172 0.00000 -0.00000 0.00001 0.00001 1.87172 A10 1.89735 -0.00000 -0.00001 -0.00004 -0.00005 1.89730 A11 1.93019 0.00000 -0.00002 0.00002 -0.00000 1.93019 A12 1.92136 -0.00001 0.00002 -0.00004 -0.00002 1.92134 A13 1.91054 0.00000 0.00001 0.00002 0.00003 1.91058 A14 1.93175 0.00000 0.00001 0.00002 0.00002 1.93177 A15 1.93701 -0.00000 -0.00001 0.00001 0.00001 1.93702 A16 1.94665 -0.00000 0.00002 0.00000 0.00002 1.94667 A17 1.85422 0.00000 0.00000 0.00001 0.00001 1.85423 A18 1.92201 0.00000 0.00001 0.00001 0.00003 1.92204 A19 1.91649 -0.00000 -0.00001 -0.00001 -0.00002 1.91647 A20 1.88550 -0.00000 -0.00002 -0.00003 -0.00005 1.88545 A21 1.92940 0.00000 -0.00001 0.00001 -0.00000 1.92940 A22 1.90277 0.00000 0.00001 0.00000 0.00001 1.90278 A23 1.88145 -0.00000 -0.00001 0.00001 -0.00001 1.88144 A24 1.88817 -0.00000 -0.00001 -0.00004 -0.00005 1.88812 A25 1.95364 -0.00000 0.00002 -0.00001 0.00002 1.95366 A26 1.90792 0.00000 0.00001 0.00002 0.00003 1.90796 A27 2.13996 -0.00001 -0.00001 -0.00001 -0.00002 2.13994 A28 2.10972 0.00000 0.00001 0.00001 0.00001 2.10973 A29 2.03351 0.00000 0.00001 -0.00000 0.00001 2.03351 A30 1.91327 -0.00000 0.00001 -0.00002 -0.00001 1.91326 A31 1.93030 -0.00000 -0.00001 -0.00001 -0.00001 1.93029 A32 1.92264 0.00000 0.00001 0.00001 0.00002 1.92266 A33 1.90270 0.00000 -0.00001 -0.00000 -0.00001 1.90269 A34 1.89856 0.00000 0.00000 0.00002 0.00002 1.89858 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00001 -0.00000 0.00001 1.98655 A37 2.11861 -0.00000 -0.00003 -0.00001 -0.00004 2.11858 A38 2.17799 0.00000 0.00002 0.00001 0.00003 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04783 0.00000 0.00000 0.00001 0.00001 2.04784 A41 2.16019 -0.00000 -0.00000 -0.00001 -0.00001 2.16018 A42 2.12902 0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05699 -0.00000 0.00002 -0.00001 0.00000 2.05699 A44 2.09716 0.00000 -0.00001 0.00001 -0.00000 2.09715 A45 1.99953 0.00000 -0.00001 0.00001 0.00000 1.99953 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.21082 0.00000 0.00001 -0.00000 0.00000 2.21083 A48 2.04456 0.00000 -0.00001 0.00001 -0.00000 2.04456 A49 2.11423 0.00000 -0.00001 0.00001 0.00000 2.11423 A50 2.12440 -0.00000 0.00002 -0.00002 -0.00000 2.12439 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00001 2.06801 A52 2.12326 0.00000 -0.00000 0.00001 0.00001 2.12327 A53 2.09191 -0.00000 0.00001 -0.00001 -0.00000 2.09191 A54 1.92733 -0.00001 0.00001 -0.00003 -0.00002 1.92731 A55 2.14055 0.00002 0.00001 0.00006 0.00007 2.14062 A56 2.21530 -0.00001 -0.00002 -0.00003 -0.00005 2.21525 A57 1.92460 -0.00001 0.00000 -0.00002 -0.00002 1.92457 A58 2.10861 0.00001 -0.00002 0.00003 0.00001 2.10862 A59 2.24997 0.00000 0.00002 -0.00000 0.00002 2.24999 A60 2.06790 -0.00000 -0.00000 -0.00001 -0.00001 2.06788 A61 2.08421 0.00000 -0.00001 0.00001 0.00000 2.08421 A62 2.13108 -0.00000 0.00001 -0.00000 0.00001 2.13109 A63 2.12611 -0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08179 -0.00000 0.00001 -0.00001 0.00001 2.08180 A65 2.07528 0.00000 -0.00002 0.00001 -0.00001 2.07527 A66 2.00537 -0.00001 0.00001 -0.00001 -0.00001 2.00537 A67 2.12279 -0.00000 0.00000 -0.00001 -0.00001 2.12278 A68 2.15501 0.00001 -0.00001 0.00002 0.00001 2.15502 A69 2.10838 -0.00000 0.00001 -0.00000 0.00001 2.10839 A70 2.09860 -0.00000 0.00001 -0.00000 0.00001 2.09861 A71 2.07617 0.00000 -0.00002 0.00000 -0.00002 2.07616 A72 2.10764 -0.00000 0.00001 -0.00001 -0.00000 2.10764 A73 2.07150 -0.00000 0.00001 -0.00001 -0.00000 2.07150 A74 2.10404 0.00001 -0.00002 0.00002 0.00000 2.10405 A75 2.09123 0.00000 0.00001 0.00000 0.00001 2.09124 A76 2.10143 0.00000 -0.00001 0.00001 0.00000 2.10143 A77 2.09052 -0.00000 0.00000 -0.00001 -0.00001 2.09051 A78 2.09178 0.00000 0.00000 0.00001 0.00002 2.09180 A79 2.10123 -0.00000 -0.00001 -0.00000 -0.00001 2.10122 A80 2.09017 -0.00000 0.00000 -0.00001 -0.00000 2.09016 A81 2.09205 -0.00000 -0.00001 -0.00001 -0.00002 2.09204 A82 2.09422 0.00000 0.00001 0.00000 0.00001 2.09423 A83 2.09691 0.00000 0.00000 0.00001 0.00001 2.09691 A84 3.14081 0.00001 -0.00004 0.00020 0.00016 3.14097 A85 3.14184 -0.00001 0.00005 -0.00024 -0.00019 3.14164 D1 0.00548 -0.00000 0.00002 -0.00010 -0.00009 0.00540 D2 -3.12731 -0.00000 -0.00001 -0.00003 -0.00004 -3.12735 D3 -0.00513 0.00000 0.00000 0.00008 0.00009 -0.00504 D4 3.13508 0.00000 0.00009 0.00002 0.00011 3.13520 D5 -2.87286 0.00001 -0.00009 0.00014 0.00005 -2.87280 D6 -0.79598 0.00000 -0.00007 0.00009 0.00001 -0.79597 D7 1.32820 0.00000 -0.00009 0.00010 0.00001 1.32820 D8 3.02606 -0.00001 0.00007 -0.00030 -0.00023 3.02583 D9 0.01559 -0.00000 0.00005 -0.00017 -0.00012 0.01547 D10 -1.01581 0.00000 0.00004 0.00009 0.00013 -1.01568 D11 1.05760 0.00000 0.00002 0.00006 0.00008 1.05768 D12 3.12694 0.00000 0.00003 0.00009 0.00012 3.12706 D13 1.96412 -0.00000 0.00007 -0.00007 0.00000 1.96412 D14 -2.24565 -0.00000 0.00005 -0.00010 -0.00005 -2.24570 D15 -0.17631 0.00000 0.00006 -0.00007 -0.00001 -0.17632 D16 -0.02207 0.00000 -0.00003 0.00007 0.00004 -0.02203 D17 3.12369 0.00001 -0.00003 0.00018 0.00015 3.12384 D18 -3.01504 0.00000 -0.00006 0.00022 0.00016 -3.01488 D19 0.13073 0.00001 -0.00006 0.00032 0.00027 0.13099 D20 -0.00418 0.00000 -0.00003 0.00009 0.00006 -0.00411 D21 3.12827 0.00000 -0.00000 0.00001 0.00001 3.12828 D22 0.00007 -0.00000 0.00004 -0.00003 0.00001 0.00008 D23 -3.13655 -0.00000 -0.00005 -0.00002 -0.00007 -3.13662 D24 -0.00458 0.00000 -0.00006 0.00022 0.00016 -0.00442 D25 3.13147 -0.00000 -0.00000 0.00000 0.00000 3.13147 D26 0.01778 0.00000 -0.00000 0.00006 0.00005 0.01784 D27 -3.12821 -0.00000 -0.00001 -0.00005 -0.00006 -3.12827 D28 -0.00807 -0.00000 0.00004 -0.00018 -0.00014 -0.00821 D29 3.13918 0.00000 -0.00002 0.00004 0.00003 3.13920 D30 -0.90865 -0.00000 -0.00007 0.00012 0.00005 -0.90860 D31 1.24148 0.00000 -0.00004 0.00015 0.00011 1.24159 D32 -2.99119 -0.00000 -0.00005 0.00012 0.00007 -2.99112 D33 -2.96999 -0.00000 -0.00006 0.00018 0.00012 -2.96988 D34 -0.81986 0.00000 -0.00004 0.00021 0.00018 -0.81969 D35 1.23065 -0.00000 -0.00005 0.00018 0.00013 1.23078 D36 1.18606 0.00000 -0.00009 0.00017 0.00008 1.18614 D37 -2.94699 0.00000 -0.00006 0.00020 0.00013 -2.94686 D38 -0.89648 0.00000 -0.00007 0.00017 0.00009 -0.89639 D39 1.28862 0.00000 -0.00001 0.00006 0.00006 1.28868 D40 -0.79364 -0.00000 -0.00000 0.00008 0.00008 -0.79357 D41 -2.89686 0.00000 -0.00002 0.00008 0.00006 -2.89680 D42 -2.94910 0.00000 -0.00001 0.00003 0.00003 -2.94907 D43 1.25183 0.00000 -0.00000 0.00005 0.00005 1.25187 D44 -0.85139 0.00000 -0.00002 0.00005 0.00003 -0.85136 D45 -0.83461 0.00000 0.00003 0.00005 0.00008 -0.83453 D46 -2.91687 -0.00000 0.00003 0.00006 0.00009 -2.91677 D47 1.26310 -0.00000 0.00002 0.00006 0.00008 1.26318 D48 -3.03388 0.00000 0.00008 -0.00010 -0.00002 -3.03389 D49 0.10974 0.00000 0.00007 -0.00010 -0.00003 0.10971 D50 1.19078 -0.00000 0.00009 -0.00014 -0.00005 1.19074 D51 -1.94878 -0.00000 0.00008 -0.00014 -0.00006 -1.94884 D52 -0.93009 0.00000 0.00005 -0.00012 -0.00007 -0.93016 D53 2.21353 0.00000 0.00004 -0.00012 -0.00008 2.21345 D54 1.12812 -0.00000 -0.00008 0.00005 -0.00003 1.12809 D55 -0.97039 0.00000 -0.00007 0.00007 0.00000 -0.97039 D56 -3.06647 0.00000 -0.00007 0.00007 0.00000 -3.06647 D57 -1.03612 -0.00000 -0.00011 0.00003 -0.00008 -1.03620 D58 -3.13463 -0.00000 -0.00010 0.00005 -0.00005 -3.13469 D59 1.05248 -0.00000 -0.00010 0.00005 -0.00005 1.05242 D60 -3.11025 0.00000 -0.00008 0.00006 -0.00002 -3.11027 D61 1.07442 0.00000 -0.00007 0.00008 0.00000 1.07443 D62 -1.02165 0.00000 -0.00007 0.00008 0.00000 -1.02165 D63 1.85285 0.00000 0.00007 0.00024 0.00031 1.85315 D64 -1.27894 0.00000 0.00003 0.00033 0.00036 -1.27858 D65 -2.27169 0.00000 0.00008 0.00027 0.00035 -2.27134 D66 0.87971 0.00000 0.00005 0.00036 0.00041 0.88011 D67 -0.17869 0.00000 0.00006 0.00025 0.00031 -0.17838 D68 2.97270 0.00000 0.00003 0.00033 0.00036 2.97307 D69 0.00668 -0.00000 -0.00001 -0.00000 -0.00001 0.00666 D70 3.14034 -0.00000 0.00000 -0.00001 -0.00001 3.14033 D71 -3.13686 -0.00000 0.00000 -0.00000 -0.00000 -3.13686 D72 -0.00320 -0.00000 0.00001 -0.00001 -0.00000 -0.00320 D73 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00618 -0.00000 0.00001 0.00000 0.00001 0.00619 D75 0.00114 -0.00000 -0.00001 -0.00000 -0.00001 0.00113 D76 -3.13351 -0.00000 0.00000 0.00000 0.00000 -3.13351 D77 3.13657 0.00000 -0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 -0.00001 0.00001 0.00000 0.00280 D80 -3.13553 0.00000 -0.00001 0.00001 -0.00000 -3.13553 D81 0.00113 0.00000 0.00000 0.00001 0.00001 0.00115 D82 -3.14094 -0.00000 -0.00000 -0.00001 -0.00002 -3.14096 D83 3.13563 0.00000 -0.00001 0.00001 0.00000 3.13563 D84 -0.00645 -0.00000 -0.00001 -0.00002 -0.00003 -0.00648 D85 0.00405 -0.00000 -0.00002 -0.00005 -0.00007 0.00397 D86 -3.13602 0.00000 -0.00012 0.00001 -0.00010 -3.13612 D87 3.14020 -0.00000 0.00007 -0.00006 0.00002 3.14021 D88 0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00012 D89 -3.03590 -0.00000 -0.00098 -0.00007 -0.00105 -3.03695 D90 0.10585 -0.00000 -0.00099 -0.00005 -0.00103 0.10482 D91 0.11134 -0.00000 -0.00108 -0.00006 -0.00115 0.11019 D92 -3.03010 -0.00000 -0.00108 -0.00004 -0.00113 -3.03123 D93 3.14143 0.00000 0.00000 0.00000 0.00001 3.14143 D94 -0.00029 0.00000 0.00001 0.00000 0.00001 -0.00028 D95 -0.00345 0.00000 0.00000 0.00001 0.00001 -0.00344 D96 3.13801 0.00000 0.00001 0.00000 0.00001 3.13803 D97 3.13988 -0.00000 0.00000 -0.00002 -0.00001 3.13987 D98 -0.00159 -0.00000 -0.00000 -0.00001 -0.00001 -0.00160 D99 -0.00124 0.00000 0.00001 0.00001 0.00002 -0.00122 D100 3.14048 0.00000 0.00000 0.00001 0.00002 3.14050 D101 -3.13771 0.00000 -0.00006 0.00002 -0.00004 -3.13776 D102 0.01237 0.00000 -0.00013 0.00002 -0.00012 0.01225 D103 0.00372 -0.00000 -0.00006 -0.00000 -0.00006 0.00366 D104 -3.12938 -0.00000 -0.00013 -0.00001 -0.00014 -3.12952 D105 3.13864 -0.00000 0.00005 -0.00002 0.00003 3.13867 D106 -0.00075 -0.00000 0.00005 -0.00001 0.00004 -0.00071 D107 -0.00280 0.00000 0.00005 0.00000 0.00005 -0.00275 D108 3.14099 0.00000 0.00005 0.00001 0.00006 3.14105 D109 -0.00226 0.00000 0.00003 0.00000 0.00003 -0.00223 D110 -3.13968 -0.00000 -0.00001 -0.00000 -0.00001 -3.13969 D111 3.13095 0.00000 0.00010 0.00000 0.00011 3.13106 D112 -0.00647 0.00000 0.00006 0.00000 0.00006 -0.00640 D113 0.00043 0.00000 -0.00001 0.00000 -0.00001 0.00042 D114 -3.14022 0.00000 -0.00002 0.00000 -0.00001 -3.14023 D115 3.13978 -0.00000 -0.00001 -0.00000 -0.00002 3.13977 D116 -0.00086 -0.00000 -0.00002 -0.00000 -0.00002 -0.00089 D117 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00001 -3.13991 D119 3.13727 0.00000 0.00005 0.00000 0.00005 3.13733 D120 -0.00247 0.00000 0.00003 0.00000 0.00004 -0.00243 D121 0.00108 -0.00000 -0.00002 -0.00000 -0.00002 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D123 -3.14145 -0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D124 -0.00172 -0.00000 0.00000 -0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003464 0.000006 NO RMS Displacement 0.000578 0.000004 NO Predicted change in Energy=-1.729674D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735963 -1.588804 2.604990 2 9 0 -3.553510 -0.922722 1.742613 3 9 0 -6.929200 -0.949584 -1.489587 4 8 0 -0.781868 0.296568 -1.225110 5 7 0 -2.163576 1.985885 0.796844 6 7 0 1.557763 -1.052027 0.242961 7 7 0 -1.953070 2.722433 -0.314617 8 7 0 -3.770485 3.465210 0.789375 9 7 0 8.637852 0.812655 -1.740805 10 6 0 -1.499990 -0.193213 -0.121720 11 6 0 -0.867422 -1.557163 0.270881 12 6 0 -1.362366 0.809768 1.043237 13 6 0 -2.968071 -0.399143 -0.485195 14 6 0 -0.772911 -2.483825 -0.937878 15 6 0 0.486348 -1.378061 0.890861 16 6 0 -3.928748 -0.756743 0.452931 17 6 0 -3.409401 -0.235975 -1.795363 18 6 0 2.649188 -0.943450 1.072451 19 6 0 -5.261935 -0.947632 0.151251 20 6 0 -4.738373 -0.418244 -2.151501 21 6 0 -3.256778 2.432475 1.430091 22 6 0 2.388600 -1.197180 2.391621 23 6 0 -5.642320 -0.770997 -1.167092 24 6 0 3.943535 -0.573152 0.490836 25 6 0 -2.941694 3.596787 -0.270131 26 6 0 5.117637 -0.564291 1.250383 27 6 0 4.009801 -0.218302 -0.860036 28 6 0 6.324986 -0.207577 0.682109 29 6 0 5.212929 0.139212 -1.438755 30 6 0 6.379551 0.147300 -0.669562 31 6 0 7.625608 0.514560 -1.261073 32 1 0 -1.527234 -1.994712 1.021357 33 1 0 -0.316365 1.102261 1.117887 34 1 0 -1.683735 0.381135 1.987609 35 1 0 -0.090243 -2.060330 -1.669950 36 1 0 -1.750936 -2.613712 -1.398336 37 1 0 -0.399331 -3.460012 -0.633924 38 1 0 -1.005774 1.237852 -1.313482 39 1 0 -2.679493 0.034409 -2.543618 40 1 0 -5.973334 -1.219849 0.915247 41 1 0 -5.074739 -0.290856 -3.169400 42 1 0 -3.627438 1.983609 2.336427 43 1 0 3.062535 -1.174436 3.230389 44 1 0 -3.060188 4.354189 -1.026479 45 1 0 5.093172 -0.845577 2.293800 46 1 0 3.101148 -0.226828 -1.443406 47 1 0 7.228415 -0.204659 1.274474 48 1 0 5.257092 0.413563 -2.482827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425713 0.000000 3 F 8.713718 4.673662 0.000000 4 O 4.530795 4.239816 6.277940 0.000000 5 N 4.945212 3.359522 6.046148 2.975097 0.000000 6 N 2.557863 5.328300 8.662607 3.073730 4.835706 7 N 5.860185 4.481156 6.294929 2.843507 1.349875 8 N 7.010534 4.495518 5.887406 4.798986 2.184173 9 N 9.332352 12.797462 15.668494 9.447932 11.157374 10 C 3.792375 2.867902 5.649732 1.404654 2.456129 11 C 2.831945 3.127871 6.341415 2.383616 3.809178 12 C 3.548972 2.879542 6.363974 2.397029 1.444264 13 C 4.968341 2.362203 4.123388 2.410595 2.824747 14 C 3.953438 4.165789 6.368529 2.795205 4.992145 15 C 1.744981 4.153705 7.800031 2.981625 4.283348 16 C 5.204154 1.353379 3.579563 3.718620 3.279651 17 C 6.194941 3.606891 3.604403 2.740934 3.634319 18 C 2.534874 6.238831 9.915120 4.311448 5.640892 19 C 6.512044 2.334902 2.339257 4.849062 4.315337 20 C 7.345936 4.101527 2.349505 4.125905 4.593708 21 C 5.787318 3.382760 5.783556 4.211575 1.339976 22 C 1.711755 5.983745 10.096854 5.036258 5.779059 23 C 7.455193 3.585043 1.338639 4.976651 4.853772 24 C 3.973627 7.608865 11.058035 5.101992 6.628659 25 C 6.977237 4.985120 6.169017 4.058112 2.083005 26 C 4.699325 8.692500 12.360509 6.455487 7.728206 27 C 4.960111 8.029549 10.981477 4.833059 6.761233 28 C 6.069797 9.960962 13.451404 7.375569 8.768131 29 C 6.275439 9.386120 12.190954 6.000667 7.925966 30 C 6.751803 10.277609 13.379030 7.184486 8.860912 31 C 8.175438 11.664501 14.630050 8.410379 10.110783 32 H 2.791901 2.403158 6.048006 3.294260 4.037386 33 H 3.249724 3.869101 7.398552 2.521005 2.072691 34 H 3.180685 2.292624 6.432465 3.337975 2.055089 35 H 4.379505 4.993392 6.930918 2.496237 5.172585 36 H 4.823040 3.996783 5.439859 3.072268 5.113255 37 H 3.909075 4.694104 7.047950 3.822006 5.900631 38 H 5.135957 4.527555 6.316871 0.971575 2.520622 39 H 6.388140 4.477922 4.487675 2.325548 3.902962 40 H 6.928638 2.574562 2.601913 5.816525 4.980462 41 H 8.294125 5.180855 2.587415 4.749113 5.421209 42 H 5.645664 2.967295 5.843255 4.860856 2.124432 43 H 2.444537 6.785933 11.052759 6.065868 6.574344 44 H 7.932055 5.979718 6.581317 4.657733 3.120462 45 H 4.431083 8.664575 12.604057 6.942861 7.932115 46 H 4.882477 7.410766 10.056460 3.924209 6.134504 47 H 6.770382 10.815946 14.444134 8.406176 9.655885 48 H 7.094784 9.862388 12.302455 6.169650 8.264064 6 7 8 9 10 6 N 0.000000 7 N 5.184920 0.000000 8 N 7.006727 2.252445 0.000000 9 N 7.585515 10.855824 12.938496 0.000000 10 C 3.196937 2.956938 4.401056 10.315477 0.000000 11 C 2.477390 4.453805 5.824159 10.000658 1.553911 12 C 3.554416 2.418881 3.593724 10.380523 1.543385 13 C 4.630296 3.286877 4.147483 11.736374 1.526363 14 C 2.979340 5.374603 6.881850 10.003697 2.538043 15 C 1.293832 4.921178 6.448891 8.841489 2.524822 16 C 5.498462 4.073954 4.238293 12.852818 2.558643 17 C 5.430785 3.614649 4.528799 12.092928 2.539441 18 C 1.375155 6.045117 7.792857 6.845613 4.382303 19 C 6.821113 4.963366 4.701574 14.137983 3.846542 20 C 6.765830 4.582130 4.966566 13.439018 3.828548 21 C 6.060597 2.197211 1.319452 12.416144 3.519752 22 C 2.308267 6.444935 7.889195 7.756902 4.737717 23 C 7.342235 5.151828 5.027622 14.379166 4.311094 24 C 2.445950 6.802910 8.712267 5.379340 5.491043 25 C 6.489981 1.320549 1.351577 12.000007 4.057664 26 C 3.731688 7.952778 9.769755 4.820280 6.768557 27 C 2.814994 6.670924 8.764796 4.822602 5.559095 28 C 4.861313 8.837682 10.743341 3.501533 7.866168 29 C 4.196125 7.699887 9.835067 3.503550 6.848969 30 C 5.051805 8.728681 10.777766 2.586538 7.905900 31 C 6.444770 9.875300 11.949125 1.159156 9.223644 32 H 3.318397 4.921140 5.907346 10.901368 2.133722 33 H 2.986437 2.712163 4.197903 9.403935 2.148452 34 H 3.950324 3.294611 3.911752 10.982825 2.193834 35 H 2.718792 5.308661 7.079834 9.189054 2.805447 36 H 4.010013 5.448830 6.768895 10.944597 2.748006 37 H 3.224521 6.382687 7.832570 10.057413 3.485080 38 H 3.773299 2.024619 4.126349 9.662450 1.926783 39 H 5.186493 3.566737 4.906068 11.372444 2.703448 40 H 7.562907 5.763391 5.178625 14.989078 4.705326 41 H 7.497578 5.193699 5.610793 13.830900 4.698586 42 H 6.362703 3.221398 2.146852 12.978147 3.912425 43 H 3.347245 7.273854 8.612492 7.729519 5.745961 44 H 7.222473 2.096445 2.142926 12.243238 4.892000 45 H 4.092393 8.317696 9.970485 5.620723 7.051957 46 H 2.430396 5.959650 8.113926 5.641282 4.787323 47 H 5.825663 9.766921 11.605131 3.480423 8.839375 48 H 4.823164 7.875180 10.075564 3.484166 7.183395 11 12 13 14 15 11 C 0.000000 12 C 2.538477 0.000000 13 C 2.515032 2.525047 0.000000 14 C 1.526019 3.888449 3.060972 0.000000 15 C 1.499716 2.868372 3.845104 2.480471 0.000000 16 C 3.169469 3.064105 1.389554 3.857003 4.480056 17 C 3.532217 3.652614 1.392097 3.569200 4.867959 18 C 3.658648 4.378035 5.854583 4.257340 2.213535 19 C 4.438195 4.369295 2.442891 4.868000 5.811630 20 C 4.706308 4.807473 2.431236 4.632968 6.121677 21 C 4.792702 2.524209 3.430704 5.995571 5.368607 22 C 3.902410 4.462704 6.132443 4.768246 2.429724 23 C 5.048314 5.069752 2.784756 5.166959 6.493402 24 C 4.915483 5.510917 6.982350 5.285524 3.572120 25 C 5.581980 3.462180 4.001801 6.490251 6.152112 26 C 6.145418 6.627321 8.271529 6.570515 4.715964 27 C 5.182550 5.791334 6.990272 5.292730 4.101878 28 C 7.329476 7.762781 9.368041 7.627962 5.958464 29 C 6.539970 7.060059 8.253961 6.554501 5.483593 30 C 7.503882 7.956747 9.365396 7.625781 6.284225 31 C 8.875273 9.283354 10.661279 8.923559 7.692975 32 H 1.090878 2.809407 2.625177 2.155652 2.109929 33 H 2.844929 1.088688 3.443201 4.158680 2.616847 34 H 2.714870 1.085745 2.893634 4.194767 3.001148 35 H 2.150351 4.149355 3.527759 1.086883 2.712140 36 H 2.164065 4.222852 2.686924 1.088772 3.431136 37 H 2.158382 4.687358 3.998683 1.088527 2.728354 38 H 3.215813 2.421681 2.686339 3.747824 3.732098 39 H 3.706495 3.898915 2.123287 3.543298 4.879884 40 H 5.157454 5.039520 3.415612 5.663577 6.461666 41 H 5.580375 5.721835 3.413902 5.319260 6.970898 42 H 4.941784 2.860208 3.751510 6.231160 5.505790 43 H 4.934545 5.319816 7.125648 5.813742 3.485913 44 H 6.437037 4.441761 4.784939 7.210958 7.008052 45 H 6.334606 6.780711 8.538487 6.894819 4.845059 46 H 4.523065 5.213529 6.146811 4.511977 3.689352 47 H 8.269163 8.653557 10.349038 8.608736 6.854159 48 H 6.998310 7.510481 8.503195 6.866052 6.111602 16 17 18 19 20 16 C 0.000000 17 C 2.365533 0.000000 18 C 6.609684 6.740281 0.000000 19 C 1.380158 2.779864 7.964577 0.000000 20 C 2.748298 1.387885 8.077486 2.420132 0.000000 21 C 3.402572 4.188970 6.812137 4.132942 4.811396 22 C 6.622794 7.216063 1.368390 7.975726 8.487664 23 C 2.358178 2.380525 8.590367 1.383446 1.382250 24 C 7.874515 7.707533 1.466537 9.219340 9.076424 25 C 4.522203 4.151524 7.326271 5.119847 4.784150 26 C 9.083505 9.060615 2.503730 10.444643 10.427612 27 C 8.064389 7.477948 2.472168 9.355197 8.845248 28 C 10.270987 10.044748 3.769000 11.622659 11.422418 29 C 9.378245 8.637853 3.748477 10.650452 9.992356 30 C 10.408570 9.860929 4.259103 11.721638 11.230504 31 C 11.749773 11.073400 5.686465 13.046893 12.431051 32 H 2.760969 3.817018 4.307001 3.975104 4.781600 33 H 4.116719 4.454747 3.602986 5.440139 5.705698 34 H 2.947896 4.203526 4.622366 4.235723 5.205964 35 H 4.576034 3.789566 4.033940 5.594754 4.953126 36 H 3.408576 2.926051 5.315605 4.183796 3.783136 37 H 4.576648 4.561127 4.305609 5.529328 5.512048 38 H 3.955047 2.860384 4.879499 5.003667 4.168600 39 H 3.341536 1.079703 6.513602 3.859498 2.144210 40 H 2.146750 3.858649 8.628384 1.078833 3.401859 41 H 3.827744 2.159708 8.836189 3.390150 1.079577 42 H 3.338843 4.695294 7.039982 4.004841 5.210046 43 H 7.534374 8.247718 2.209277 8.878588 9.507404 44 H 5.391166 4.667198 8.066440 5.860379 5.182480 45 H 9.208243 9.454450 2.733922 10.574931 10.798268 46 H 7.300435 6.520062 2.654685 8.544217 7.873763 47 H 11.200984 11.071947 4.642838 12.562742 12.449376 48 H 9.714317 8.717948 4.613312 10.928913 10.035487 21 22 23 24 25 21 C 0.000000 22 C 6.780061 0.000000 23 C 4.764284 8.794416 0.000000 24 C 7.858785 2.533814 9.730184 0.000000 25 C 2.084624 7.647161 5.213009 8.085409 0.000000 26 C 8.896276 3.024999 11.030122 1.398394 9.196703 27 C 8.066874 3.762946 9.672807 1.398272 7.951488 28 C 9.966922 4.404188 12.122433 2.416927 10.062370 29 C 9.231753 4.943132 10.896730 2.417053 8.934114 30 C 10.123705 5.206358 12.067154 2.792803 9.947065 31 C 11.373086 6.610482 13.330394 4.220185 11.052147 32 H 4.770573 4.224622 4.818789 5.677288 5.910457 33 H 3.242371 3.771825 6.090650 4.620276 3.878351 34 H 2.644482 4.386139 5.191334 5.900607 4.125563 35 H 6.310507 4.835912 5.721958 4.811659 6.487930 36 H 5.977588 5.788445 4.311837 6.337180 6.423477 37 H 6.866335 4.695411 5.916418 5.334747 7.509618 38 H 3.744507 5.583811 5.055142 5.570544 3.225049 39 H 4.677002 7.180457 3.364795 7.310373 4.234151 40 H 4.580852 8.491298 2.155731 9.946992 5.813428 41 H 5.645957 9.351353 2.135865 9.736852 5.298057 42 H 1.077179 6.805378 4.891038 8.201394 3.141136 43 H 7.495638 1.076215 9.760897 2.939873 8.430241 44 H 3.125119 8.496493 5.740619 8.696727 1.076922 45 H 9.011841 2.729084 11.279810 2.155588 9.532440 46 H 7.466733 4.019544 8.764742 2.137954 7.246554 47 H 10.812861 5.065267 13.112506 3.397104 10.966673 48 H 9.585036 5.880729 11.042261 3.397309 9.069125 26 27 28 29 30 26 C 0.000000 27 C 2.408501 0.000000 28 C 1.381257 2.781799 0.000000 29 C 2.781270 1.382118 2.419710 0.000000 30 C 2.405198 2.405340 1.398546 1.397401 0.000000 31 C 3.709615 3.711061 2.447254 2.448158 1.427383 32 H 6.800946 6.111794 8.060167 7.485691 8.364489 33 H 5.685361 4.936778 6.783297 6.167412 6.995872 34 H 6.906229 6.394119 8.135755 7.704705 8.493045 35 H 6.155363 4.567208 7.079550 5.745874 6.908881 36 H 7.641540 6.262096 8.679761 7.488367 8.617373 37 H 6.509436 5.477249 7.584636 6.715626 7.679011 38 H 6.878756 5.242327 7.733801 6.316247 7.493128 39 H 8.691843 6.902533 9.567890 7.970071 9.251547 40 H 11.115382 10.189098 12.342112 11.511771 12.528946 41 H 11.112776 9.373755 12.033070 10.441083 11.732090 42 H 9.173201 8.566983 10.324185 9.788048 10.608856 43 H 2.918244 4.306168 4.251133 5.305730 5.287647 44 H 9.810829 8.421408 10.574046 9.294109 10.340888 45 H 1.080944 3.393206 2.126489 3.862139 3.379659 46 H 3.381805 1.079834 3.861516 2.143274 3.389208 47 H 2.141331 3.862098 1.080319 3.397358 2.150284 48 H 3.861671 2.142064 3.397503 1.080419 2.149125 31 32 33 34 35 31 C 0.000000 32 H 9.761170 0.000000 33 H 8.311424 3.326674 0.000000 34 H 9.860811 2.569588 1.773736 0.000000 35 H 8.144421 3.051620 4.221984 4.677361 0.000000 36 H 9.885570 2.507612 4.711457 4.520868 1.771414 37 H 8.977203 2.481778 4.887746 4.824576 1.768614 38 H 8.661793 4.021550 2.530854 3.477182 3.441405 39 H 10.395700 4.260761 4.486792 4.652287 3.443173 40 H 13.880770 4.514364 6.118379 4.702528 6.480773 41 H 12.868148 5.748945 6.554672 6.208480 5.497690 42 H 11.905089 4.686929 3.636594 2.543143 6.701959 43 H 6.621750 5.159326 4.589442 5.146978 5.893907 44 H 11.357113 6.844861 4.764651 5.173442 7.097935 45 H 4.571687 6.838815 5.868555 6.893841 6.637374 46 H 4.588424 5.533750 4.472817 5.919171 3.687550 47 H 2.665339 8.940344 7.658738 8.959807 8.104067 48 H 2.666974 8.006633 6.671047 8.255963 5.947681 36 37 38 39 40 36 H 0.000000 37 H 1.768441 0.000000 38 H 3.923902 4.785342 0.000000 39 H 3.030913 4.588796 2.400593 0.000000 40 H 5.012401 6.203852 5.973624 4.938249 0.000000 41 H 4.424929 6.191254 4.726294 2.496918 4.284255 42 H 6.213298 6.991184 4.555339 5.339740 4.217241 43 H 6.831260 5.669328 6.558737 8.232336 9.327855 44 H 7.099582 8.264139 3.743600 4.594251 6.582296 45 H 7.974959 6.750883 7.385817 9.197245 11.158317 46 H 5.407584 4.833435 4.362222 5.890206 9.428445 47 H 9.673479 8.510101 8.751013 10.620811 13.245597 48 H 7.710575 7.100574 6.424197 7.945870 11.846410 41 42 43 44 45 41 H 0.000000 42 H 6.130416 0.000000 43 H 10.390055 7.451721 0.000000 44 H 5.497906 4.153379 9.283014 0.000000 45 H 11.555980 9.168159 2.260273 10.224436 0.000000 46 H 8.356332 8.027891 4.769047 7.689058 4.279920 47 H 13.081401 11.125008 4.703258 11.486202 2.451340 48 H 10.378551 10.228642 6.322868 9.318081 4.942516 46 47 48 46 H 0.000000 47 H 4.941831 0.000000 48 H 2.477618 4.287846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892363 0.0624026 0.0604961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2225114501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1826800458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000002 -0.000020 0.000020 Rot= 1.000000 -0.000032 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2235 2092. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107184 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005663 -0.000010027 -0.000007784 2 9 0.000004329 -0.000003169 -0.000003451 3 9 0.000014667 0.000001046 0.000004359 4 8 -0.000002197 -0.000000937 -0.000003964 5 7 0.000026556 -0.000002199 0.000018005 6 7 0.000002691 -0.000002077 0.000004089 7 7 -0.000012141 -0.000006644 -0.000005737 8 7 0.000007732 -0.000020854 -0.000001015 9 7 -0.000000376 0.000002217 0.000005310 10 6 0.000006563 0.000004133 -0.000012910 11 6 0.000000811 0.000003881 0.000006455 12 6 -0.000009872 0.000004681 0.000002841 13 6 -0.000001222 -0.000000894 -0.000003303 14 6 0.000001154 -0.000007769 -0.000011518 15 6 0.000001374 0.000004806 0.000002800 16 6 -0.000012404 -0.000004267 0.000006171 17 6 -0.000000418 0.000000196 -0.000002414 18 6 -0.000009188 -0.000003586 -0.000002272 19 6 0.000019704 -0.000000329 0.000008567 20 6 -0.000000074 -0.000001056 0.000004595 21 6 -0.000023393 -0.000006272 -0.000001638 22 6 0.000006979 0.000002464 0.000002048 23 6 -0.000021751 -0.000000340 -0.000022544 24 6 0.000009526 -0.000000921 0.000006122 25 6 -0.000001061 0.000017481 0.000015920 26 6 0.000003324 0.000002109 -0.000001602 27 6 0.000001675 0.000007641 -0.000018101 28 6 -0.000008761 -0.000002613 0.000007791 29 6 -0.000004957 0.000000706 0.000009335 30 6 0.000006966 0.000003881 -0.000005208 31 6 -0.000005088 0.000010121 -0.000003539 32 1 0.000000695 -0.000003596 -0.000000978 33 1 0.000001974 -0.000004504 0.000000740 34 1 -0.000003228 -0.000005860 -0.000001588 35 1 0.000000773 0.000003600 -0.000000483 36 1 0.000001373 0.000002187 -0.000002974 37 1 -0.000000764 0.000001544 -0.000004210 38 1 0.000000767 0.000004545 0.000002022 39 1 0.000001998 0.000003518 0.000003723 40 1 -0.000002479 -0.000003546 -0.000003020 41 1 -0.000001763 0.000003055 -0.000001389 42 1 0.000000115 0.000002925 0.000006851 43 1 0.000002214 -0.000002824 -0.000002409 44 1 0.000000286 -0.000000542 0.000004388 45 1 -0.000000506 -0.000001776 0.000000229 46 1 0.000000475 0.000002535 0.000003051 47 1 0.000001886 0.000001161 0.000000145 48 1 0.000000698 0.000006169 -0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026556 RMS 0.000007153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015350 RMS 0.000003189 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.81D-08 DEPred=-1.73D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.49D-03 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00108 0.00258 0.00418 0.00562 0.00786 Eigenvalues --- 0.00870 0.01147 0.01333 0.01573 0.01624 Eigenvalues --- 0.01780 0.01846 0.01874 0.02037 0.02106 Eigenvalues --- 0.02117 0.02179 0.02187 0.02204 0.02223 Eigenvalues --- 0.02225 0.02230 0.02245 0.02255 0.02260 Eigenvalues --- 0.02286 0.02291 0.02315 0.02319 0.02332 Eigenvalues --- 0.02422 0.02486 0.02540 0.02737 0.03176 Eigenvalues --- 0.03727 0.04060 0.04841 0.04945 0.05209 Eigenvalues --- 0.05585 0.05678 0.05760 0.05883 0.06178 Eigenvalues --- 0.06677 0.07540 0.08182 0.09319 0.12860 Eigenvalues --- 0.15381 0.15699 0.15968 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16018 0.16070 0.16101 0.16661 0.17110 Eigenvalues --- 0.18334 0.19149 0.20169 0.22033 0.22441 Eigenvalues --- 0.22865 0.23137 0.23587 0.23968 0.24155 Eigenvalues --- 0.24400 0.24681 0.24967 0.24990 0.25004 Eigenvalues --- 0.25053 0.25193 0.25494 0.25614 0.27342 Eigenvalues --- 0.28565 0.28641 0.29638 0.30307 0.31300 Eigenvalues --- 0.32418 0.32945 0.33750 0.34375 0.34963 Eigenvalues --- 0.34971 0.35001 0.35255 0.35444 0.35848 Eigenvalues --- 0.35933 0.35950 0.35982 0.36021 0.36052 Eigenvalues --- 0.36146 0.36262 0.36383 0.36481 0.36588 Eigenvalues --- 0.37620 0.40275 0.41496 0.42151 0.42893 Eigenvalues --- 0.43545 0.45116 0.45220 0.46027 0.46771 Eigenvalues --- 0.47179 0.47358 0.48022 0.48248 0.48298 Eigenvalues --- 0.48876 0.49389 0.50417 0.51502 0.52785 Eigenvalues --- 0.53424 0.54005 0.56189 0.58449 0.60640 Eigenvalues --- 0.62678 0.66117 1.28634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.12462798D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49586 -0.49938 0.00352 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036360 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29754 -0.00000 -0.00004 -0.00001 -0.00005 3.29749 R2 3.23475 0.00001 0.00001 0.00002 0.00002 3.23477 R3 2.55752 -0.00000 -0.00001 -0.00000 -0.00001 2.55751 R4 2.52966 -0.00002 0.00001 -0.00002 -0.00001 2.52965 R5 2.65441 0.00000 0.00002 0.00000 0.00002 2.65443 R6 1.83601 0.00000 0.00000 0.00000 0.00001 1.83602 R7 2.55089 0.00001 0.00001 0.00000 0.00001 2.55090 R8 2.72926 -0.00001 0.00000 -0.00001 -0.00001 2.72925 R9 2.53219 0.00001 -0.00000 0.00002 0.00002 2.53220 R10 2.44499 -0.00000 0.00001 -0.00000 0.00000 2.44499 R11 2.59867 -0.00000 -0.00001 -0.00001 -0.00002 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49340 -0.00001 0.00000 -0.00001 -0.00001 2.49339 R14 2.55411 -0.00001 -0.00001 -0.00001 -0.00002 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19048 R16 2.93647 0.00000 -0.00001 0.00000 -0.00001 2.93646 R17 2.91657 0.00000 0.00000 0.00002 0.00002 2.91660 R18 2.88441 0.00000 0.00000 0.00001 0.00001 2.88442 R19 2.88376 0.00001 0.00001 0.00001 0.00002 2.88378 R20 2.83405 0.00000 0.00001 0.00000 0.00001 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00001 2.06147 R22 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62588 0.00000 0.00001 0.00001 0.00002 2.62590 R25 2.63068 -0.00000 -0.00001 -0.00001 -0.00002 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60812 -0.00001 -0.00001 -0.00001 -0.00002 2.60810 R30 2.62272 0.00000 0.00001 0.00001 0.00002 2.62274 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58588 -0.00000 0.00001 0.00000 0.00001 2.58589 R33 2.77135 0.00001 0.00001 0.00001 0.00002 2.77137 R34 2.61433 0.00001 0.00001 0.00002 0.00002 2.61436 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61207 -0.00000 -0.00001 -0.00001 -0.00002 2.61206 R37 2.04010 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64235 0.00001 0.00000 0.00001 0.00001 2.64236 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61020 -0.00001 -0.00001 -0.00001 -0.00001 2.61018 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61182 -0.00001 0.00000 -0.00001 -0.00001 2.61182 R46 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R47 2.64287 0.00001 0.00000 0.00001 0.00001 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00001 2.64070 R50 2.04170 0.00000 0.00000 0.00000 0.00001 2.04170 R51 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69736 A1 1.55883 0.00000 0.00001 0.00000 0.00001 1.55884 A2 1.86653 0.00000 -0.00000 0.00000 -0.00000 1.86653 A3 2.09243 0.00000 0.00001 -0.00000 0.00000 2.09243 A4 1.91186 -0.00000 0.00000 -0.00001 -0.00001 1.91185 A5 2.26969 0.00000 -0.00002 -0.00001 -0.00003 2.26966 A6 1.95527 0.00000 -0.00000 0.00000 0.00000 1.95528 A7 1.78932 0.00000 -0.00000 0.00000 0.00000 1.78932 A8 1.79068 0.00001 0.00001 0.00001 0.00002 1.79070 A9 1.87172 0.00000 0.00000 0.00001 0.00002 1.87174 A10 1.89730 0.00000 -0.00002 0.00004 0.00002 1.89732 A11 1.93019 -0.00000 -0.00000 0.00001 0.00001 1.93020 A12 1.92134 -0.00001 -0.00001 -0.00004 -0.00005 1.92129 A13 1.91058 0.00000 0.00002 -0.00002 -0.00000 1.91057 A14 1.93177 -0.00000 0.00001 -0.00000 0.00001 1.93178 A15 1.93702 -0.00000 0.00000 -0.00001 -0.00000 1.93702 A16 1.94667 0.00000 0.00001 0.00001 0.00002 1.94669 A17 1.85423 0.00000 0.00001 0.00001 0.00001 1.85425 A18 1.92204 0.00000 0.00001 0.00001 0.00002 1.92206 A19 1.91647 -0.00000 -0.00001 -0.00001 -0.00002 1.91645 A20 1.88545 -0.00000 -0.00002 -0.00000 -0.00003 1.88542 A21 1.92940 0.00000 -0.00000 0.00004 0.00004 1.92943 A22 1.90278 0.00000 0.00000 0.00003 0.00003 1.90281 A23 1.88144 -0.00000 -0.00000 -0.00001 -0.00002 1.88142 A24 1.88812 -0.00000 -0.00002 -0.00001 -0.00003 1.88809 A25 1.95366 -0.00000 0.00001 -0.00004 -0.00003 1.95363 A26 1.90796 0.00000 0.00002 0.00000 0.00002 1.90797 A27 2.13994 -0.00001 -0.00001 -0.00000 -0.00001 2.13993 A28 2.10973 0.00001 0.00001 -0.00000 0.00001 2.10974 A29 2.03351 0.00000 0.00000 0.00000 0.00001 2.03352 A30 1.91326 -0.00000 -0.00000 -0.00002 -0.00002 1.91324 A31 1.93029 -0.00000 -0.00001 -0.00001 -0.00001 1.93028 A32 1.92266 -0.00000 0.00001 0.00000 0.00001 1.92267 A33 1.90269 0.00000 -0.00000 0.00001 0.00000 1.90269 A34 1.89858 0.00000 0.00001 0.00001 0.00002 1.89860 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98656 A37 2.11858 0.00000 -0.00002 0.00000 -0.00001 2.11856 A38 2.17802 -0.00000 0.00001 -0.00000 0.00001 2.17803 A39 2.07513 -0.00000 0.00000 -0.00001 -0.00001 2.07513 A40 2.04784 0.00001 0.00001 0.00001 0.00002 2.04786 A41 2.16018 -0.00000 -0.00001 -0.00001 -0.00001 2.16017 A42 2.12902 -0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05699 -0.00000 0.00000 -0.00002 -0.00002 2.05698 A44 2.09715 0.00000 -0.00000 0.00002 0.00002 2.09717 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07282 -0.00000 -0.00000 -0.00000 -0.00001 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04456 0.00000 -0.00000 0.00001 0.00001 2.04457 A49 2.11423 0.00000 0.00000 0.00001 0.00001 2.11424 A50 2.12439 -0.00000 -0.00000 -0.00002 -0.00002 2.12437 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06800 A52 2.12327 0.00000 0.00000 0.00001 0.00001 2.12328 A53 2.09191 -0.00000 -0.00000 -0.00001 -0.00001 2.09190 A54 1.92731 -0.00000 -0.00001 0.00000 -0.00001 1.92730 A55 2.14062 0.00001 0.00003 0.00001 0.00005 2.14066 A56 2.21525 -0.00000 -0.00003 -0.00002 -0.00004 2.21521 A57 1.92457 -0.00000 -0.00001 -0.00001 -0.00002 1.92455 A58 2.10862 0.00000 0.00000 0.00002 0.00002 2.10864 A59 2.24999 -0.00000 0.00001 -0.00001 0.00000 2.24999 A60 2.06788 -0.00000 -0.00001 -0.00000 -0.00001 2.06787 A61 2.08421 0.00000 0.00000 0.00001 0.00002 2.08423 A62 2.13109 -0.00000 0.00001 -0.00001 -0.00000 2.13109 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08180 -0.00000 0.00000 -0.00001 -0.00001 2.08179 A65 2.07527 0.00000 -0.00000 0.00001 0.00000 2.07527 A66 2.00537 -0.00000 -0.00000 -0.00000 -0.00000 2.00536 A67 2.12278 -0.00000 -0.00000 -0.00001 -0.00001 2.12277 A68 2.15502 0.00000 0.00001 0.00001 0.00002 2.15504 A69 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A70 2.09861 0.00000 0.00001 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00001 0.00001 -0.00000 2.07615 A72 2.10764 -0.00000 -0.00000 -0.00001 -0.00001 2.10762 A73 2.07150 -0.00000 -0.00000 -0.00001 -0.00001 2.07149 A74 2.10405 0.00000 0.00000 0.00002 0.00002 2.10407 A75 2.09124 0.00000 0.00000 0.00000 0.00001 2.09125 A76 2.10143 0.00000 0.00000 0.00001 0.00001 2.10144 A77 2.09051 -0.00000 -0.00000 -0.00001 -0.00001 2.09050 A78 2.09180 0.00000 0.00001 0.00001 0.00002 2.09182 A79 2.10122 -0.00000 -0.00001 0.00000 -0.00001 2.10122 A80 2.09016 -0.00000 -0.00000 -0.00001 -0.00001 2.09015 A81 2.09204 -0.00000 -0.00001 -0.00000 -0.00001 2.09202 A82 2.09423 0.00000 0.00001 0.00000 0.00001 2.09424 A83 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14097 -0.00001 0.00008 -0.00021 -0.00013 3.14083 A85 3.14164 0.00000 -0.00010 0.00015 0.00005 3.14170 D1 0.00540 0.00000 -0.00004 0.00011 0.00007 0.00547 D2 -3.12735 0.00000 -0.00002 0.00007 0.00005 -3.12730 D3 -0.00504 -0.00000 0.00004 -0.00011 -0.00007 -0.00511 D4 3.13520 -0.00000 0.00006 -0.00005 0.00001 3.13520 D5 -2.87280 0.00000 0.00003 0.00004 0.00007 -2.87274 D6 -0.79597 -0.00000 0.00001 0.00002 0.00003 -0.79594 D7 1.32820 0.00000 0.00000 0.00005 0.00006 1.32826 D8 3.02583 0.00000 -0.00011 0.00002 -0.00010 3.02574 D9 0.01547 0.00001 -0.00006 0.00019 0.00013 0.01561 D10 -1.01568 0.00000 0.00007 -0.00001 0.00005 -1.01563 D11 1.05768 0.00000 0.00004 0.00001 0.00005 1.05773 D12 3.12706 0.00000 0.00006 0.00002 0.00008 3.12714 D13 1.96412 -0.00000 -0.00000 -0.00023 -0.00023 1.96389 D14 -2.24570 -0.00000 -0.00003 -0.00020 -0.00023 -2.24593 D15 -0.17632 -0.00000 -0.00001 -0.00019 -0.00020 -0.17653 D16 -0.02203 -0.00000 0.00002 -0.00007 -0.00005 -0.02209 D17 3.12384 0.00000 0.00007 -0.00002 0.00006 3.12390 D18 -3.01488 0.00000 0.00008 0.00012 0.00020 -3.01468 D19 0.13099 0.00001 0.00013 0.00018 0.00032 0.13131 D20 -0.00411 -0.00000 0.00003 -0.00009 -0.00006 -0.00417 D21 3.12828 -0.00000 0.00001 -0.00003 -0.00003 3.12825 D22 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D23 -3.13662 0.00000 -0.00004 0.00004 0.00000 -3.13662 D24 -0.00442 -0.00001 0.00008 -0.00026 -0.00018 -0.00459 D25 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D26 0.01784 -0.00000 0.00003 -0.00008 -0.00005 0.01778 D27 -3.12827 -0.00001 -0.00003 -0.00014 -0.00017 -3.12843 D28 -0.00821 0.00001 -0.00007 0.00022 0.00015 -0.00807 D29 3.13920 -0.00000 0.00001 -0.00003 -0.00002 3.13918 D30 -0.90860 0.00000 0.00003 0.00001 0.00004 -0.90856 D31 1.24159 0.00000 0.00006 0.00002 0.00007 1.24166 D32 -2.99112 0.00000 0.00004 0.00002 0.00005 -2.99107 D33 -2.96988 -0.00000 0.00006 -0.00003 0.00003 -2.96985 D34 -0.81969 -0.00000 0.00009 -0.00002 0.00006 -0.81962 D35 1.23078 -0.00000 0.00007 -0.00002 0.00004 1.23083 D36 1.18614 0.00000 0.00004 0.00001 0.00005 1.18619 D37 -2.94686 0.00000 0.00007 0.00002 0.00009 -2.94677 D38 -0.89639 0.00000 0.00005 0.00002 0.00007 -0.89632 D39 1.28868 0.00000 0.00003 -0.00006 -0.00003 1.28865 D40 -0.79357 -0.00000 0.00004 -0.00011 -0.00007 -0.79363 D41 -2.89680 -0.00000 0.00003 -0.00008 -0.00005 -2.89685 D42 -2.94907 0.00000 0.00001 -0.00004 -0.00003 -2.94909 D43 1.25187 0.00000 0.00002 -0.00009 -0.00006 1.25181 D44 -0.85136 0.00000 0.00001 -0.00006 -0.00004 -0.85141 D45 -0.83453 -0.00000 0.00004 -0.00010 -0.00006 -0.83459 D46 -2.91677 -0.00000 0.00005 -0.00014 -0.00010 -2.91687 D47 1.26318 -0.00000 0.00004 -0.00011 -0.00007 1.26310 D48 -3.03389 -0.00000 -0.00001 0.00008 0.00007 -3.03382 D49 0.10971 -0.00000 -0.00002 0.00008 0.00007 0.10978 D50 1.19074 -0.00000 -0.00002 0.00007 0.00005 1.19078 D51 -1.94884 -0.00000 -0.00003 0.00008 0.00005 -1.94879 D52 -0.93016 0.00000 -0.00003 0.00014 0.00011 -0.93005 D53 2.21345 0.00000 -0.00004 0.00014 0.00010 2.21355 D54 1.12809 0.00000 -0.00001 0.00010 0.00009 1.12818 D55 -0.97039 0.00000 0.00000 0.00011 0.00011 -0.97028 D56 -3.06647 0.00000 0.00000 0.00011 0.00011 -3.06636 D57 -1.03620 -0.00000 -0.00004 0.00010 0.00006 -1.03615 D58 -3.13469 0.00000 -0.00003 0.00010 0.00008 -3.13461 D59 1.05242 0.00000 -0.00003 0.00010 0.00008 1.05250 D60 -3.11027 0.00000 -0.00001 0.00010 0.00009 -3.11018 D61 1.07443 0.00000 0.00000 0.00011 0.00011 1.07454 D62 -1.02165 0.00000 0.00000 0.00011 0.00011 -1.02154 D63 1.85315 0.00000 0.00015 0.00019 0.00035 1.85350 D64 -1.27858 0.00000 0.00018 0.00014 0.00032 -1.27827 D65 -2.27134 0.00000 0.00017 0.00019 0.00037 -2.27097 D66 0.88011 0.00000 0.00020 0.00014 0.00034 0.88045 D67 -0.17838 0.00000 0.00015 0.00019 0.00034 -0.17804 D68 2.97307 -0.00000 0.00018 0.00013 0.00031 2.97338 D69 0.00666 -0.00000 -0.00001 0.00000 -0.00000 0.00666 D70 3.14033 -0.00000 -0.00001 0.00000 -0.00000 3.14033 D71 -3.13686 -0.00000 -0.00000 0.00000 0.00000 -3.13686 D72 -0.00320 0.00000 -0.00000 0.00000 0.00000 -0.00320 D73 3.14083 -0.00000 0.00000 -0.00001 -0.00001 3.14082 D74 0.00619 -0.00000 0.00001 -0.00002 -0.00002 0.00617 D75 0.00113 -0.00000 -0.00000 -0.00000 -0.00001 0.00112 D76 -3.13351 -0.00000 0.00000 -0.00002 -0.00002 -3.13352 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 -0.00000 0.00000 0.00000 -3.13553 D81 0.00115 0.00000 0.00001 0.00000 0.00001 0.00116 D82 -3.14096 -0.00000 -0.00001 -0.00001 -0.00002 -3.14098 D83 3.13563 0.00000 0.00000 0.00002 0.00002 3.13565 D84 -0.00648 0.00000 -0.00002 0.00001 -0.00001 -0.00649 D85 0.00397 0.00000 -0.00004 0.00009 0.00005 0.00403 D86 -3.13612 -0.00000 -0.00005 0.00002 -0.00003 -3.13615 D87 3.14021 0.00000 0.00001 0.00004 0.00005 3.14027 D88 0.00012 -0.00000 -0.00001 -0.00002 -0.00003 0.00009 D89 -3.03695 -0.00000 -0.00052 -0.00001 -0.00052 -3.03748 D90 0.10482 -0.00000 -0.00051 0.00001 -0.00050 0.10432 D91 0.11019 -0.00000 -0.00056 0.00004 -0.00052 0.10967 D92 -3.03123 0.00000 -0.00055 0.00006 -0.00049 -3.03172 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D95 -0.00344 0.00000 0.00001 -0.00000 0.00000 -0.00344 D96 3.13803 -0.00000 0.00001 -0.00001 0.00000 3.13803 D97 3.13987 -0.00000 -0.00001 0.00000 -0.00001 3.13986 D98 -0.00160 -0.00000 -0.00001 0.00000 -0.00001 -0.00161 D99 -0.00122 0.00000 0.00001 0.00001 0.00002 -0.00120 D100 3.14050 0.00000 0.00001 0.00001 0.00002 3.14052 D101 -3.13776 0.00000 -0.00002 0.00002 -0.00000 -3.13776 D102 0.01225 0.00000 -0.00006 0.00002 -0.00004 0.01221 D103 0.00366 -0.00000 -0.00003 0.00000 -0.00003 0.00363 D104 -3.12952 -0.00000 -0.00007 0.00000 -0.00006 -3.12958 D105 3.13867 -0.00000 0.00001 -0.00002 -0.00000 3.13867 D106 -0.00071 -0.00000 0.00002 -0.00002 0.00000 -0.00071 D107 -0.00275 0.00000 0.00002 -0.00000 0.00002 -0.00272 D108 3.14105 0.00000 0.00003 0.00000 0.00003 3.14108 D109 -0.00223 0.00000 0.00001 0.00000 0.00002 -0.00221 D110 -3.13969 -0.00000 -0.00001 -0.00000 -0.00001 -3.13969 D111 3.13106 0.00000 0.00005 0.00000 0.00005 3.13111 D112 -0.00640 -0.00000 0.00003 -0.00000 0.00003 -0.00637 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 -0.00001 0.00000 -0.00000 -3.14024 D115 3.13977 -0.00000 -0.00001 -0.00000 -0.00001 3.13975 D116 -0.00089 -0.00000 -0.00001 0.00000 -0.00001 -0.00090 D117 -0.00016 -0.00000 0.00001 -0.00001 -0.00000 -0.00016 D118 -3.13991 -0.00000 -0.00000 -0.00001 -0.00002 -3.13993 D119 3.13733 0.00000 0.00003 -0.00000 0.00003 3.13735 D120 -0.00243 -0.00000 0.00002 -0.00001 0.00001 -0.00242 D121 0.00106 0.00000 -0.00001 0.00001 -0.00001 0.00105 D122 3.14081 0.00000 -0.00000 0.00001 0.00001 3.14082 D123 -3.14147 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D124 -0.00172 0.00000 0.00000 0.00001 0.00001 -0.00171 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001895 0.000006 NO RMS Displacement 0.000364 0.000004 NO Predicted change in Energy=-1.062302D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735951 -1.589594 2.604789 2 9 0 -3.553404 -0.922427 1.742693 3 9 0 -6.929341 -0.949257 -1.489247 4 8 0 -0.781855 0.296343 -1.225323 5 7 0 -2.163177 1.985878 0.796787 6 7 0 1.557682 -1.052098 0.242920 7 7 0 -1.952677 2.722397 -0.314702 8 7 0 -3.770085 3.465197 0.789264 9 7 0 8.637694 0.813364 -1.740454 10 6 0 -1.499951 -0.193337 -0.121860 11 6 0 -0.867497 -1.557327 0.270768 12 6 0 -1.362131 0.809638 1.043096 13 6 0 -2.968084 -0.399143 -0.485219 14 6 0 -0.773105 -2.484041 -0.937972 15 6 0 0.486291 -1.378347 0.890755 16 6 0 -3.928734 -0.756543 0.453028 17 6 0 -3.409488 -0.236060 -1.795362 18 6 0 2.649110 -0.943679 1.072411 19 6 0 -5.261951 -0.947314 0.151458 20 6 0 -4.738512 -0.418228 -2.151392 21 6 0 -3.256410 2.432468 1.429999 22 6 0 2.388563 -1.197755 2.391526 23 6 0 -5.642421 -0.770775 -1.166887 24 6 0 3.943432 -0.573167 0.490854 25 6 0 -2.941229 3.596832 -0.270171 26 6 0 5.117451 -0.563844 1.250521 27 6 0 4.009739 -0.218551 -0.860084 28 6 0 6.324761 -0.206941 0.682301 29 6 0 5.212838 0.139155 -1.438737 30 6 0 6.379384 0.147689 -0.669438 31 6 0 7.625402 0.515164 -1.260893 32 1 0 -1.527332 -1.994809 1.021269 33 1 0 -0.316070 1.101938 1.117688 34 1 0 -1.683534 0.381026 1.987464 35 1 0 -0.090345 -2.060657 -1.670023 36 1 0 -1.751141 -2.613757 -1.398456 37 1 0 -0.399710 -3.460288 -0.633990 38 1 0 -1.005637 1.237661 -1.313676 39 1 0 -2.679593 0.034183 -2.543680 40 1 0 -5.973341 -1.219372 0.915520 41 1 0 -5.074949 -0.290891 -3.169273 42 1 0 -3.627085 1.983697 2.336376 43 1 0 3.062519 -1.175214 3.230282 44 1 0 -3.059689 4.354233 -1.026526 45 1 0 5.092945 -0.844884 2.294006 46 1 0 3.101139 -0.227411 -1.443526 47 1 0 7.228133 -0.203656 1.274756 48 1 0 5.257041 0.413322 -2.482859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425708 0.000000 3 F 8.713659 4.673660 0.000000 4 O 4.531032 4.239812 6.277958 0.000000 5 N 4.945484 3.359421 6.046263 2.975148 0.000000 6 N 2.557845 5.328165 8.662594 3.073673 4.835376 7 N 5.860496 4.481065 6.295060 2.843553 1.349881 8 N 7.010807 4.495245 5.887268 4.798929 2.184169 9 N 9.332357 12.797194 15.668520 9.447781 11.156665 10 C 3.792546 2.867891 5.649729 1.404664 2.456167 11 C 2.831914 3.127900 6.341400 2.383635 3.809170 12 C 3.549246 2.879438 6.363984 2.397065 1.444259 13 C 4.968419 2.362206 4.123379 2.410612 2.824843 14 C 3.953283 4.165894 6.368572 2.795207 4.992180 15 C 1.744955 4.153649 7.800008 2.981706 4.283284 16 C 5.204165 1.353375 3.579555 3.718640 3.279670 17 C 6.195001 3.606888 3.604403 2.740958 3.634492 18 C 2.534870 6.238663 9.915082 4.311468 5.640601 19 C 6.512003 2.334905 2.339253 4.849069 4.315376 20 C 7.345957 4.101535 2.349502 4.125936 4.593891 21 C 5.787578 3.382500 5.783467 4.211554 1.339985 22 C 1.711767 5.983625 10.096805 5.036415 5.779017 23 C 7.455174 3.585058 1.338632 4.976671 4.853894 24 C 3.973636 7.608656 11.058003 5.101926 6.628196 25 C 6.977540 4.984986 6.169125 4.058133 2.083012 26 C 4.699335 8.692212 12.360423 6.455349 7.727515 27 C 4.960120 8.029385 10.981496 4.833000 6.760888 28 C 6.069802 9.960648 13.451315 7.375386 8.767363 29 C 6.275444 9.385919 12.190968 6.000550 7.925500 30 C 6.751818 10.277344 13.378995 7.184319 8.860253 31 C 8.175454 11.664215 14.630011 8.410179 10.110060 32 H 2.791806 2.403211 6.047939 3.294281 4.037395 33 H 3.250010 3.868981 7.398571 2.521039 2.072711 34 H 3.180934 2.292448 6.432392 3.337993 2.055072 35 H 4.379347 4.993493 6.931071 2.496275 5.172642 36 H 4.822915 3.996945 5.439903 3.072161 5.113267 37 H 3.908824 4.694161 7.047894 3.822039 5.900649 38 H 5.136231 4.527526 6.316937 0.971578 2.520671 39 H 6.388217 4.477905 4.487687 2.325554 3.903142 40 H 6.928585 2.574584 2.601885 5.816540 4.980470 41 H 8.294154 5.180864 2.587413 4.749152 5.421414 42 H 5.645931 2.967060 5.843159 4.860885 2.124469 43 H 2.444559 6.785813 11.052704 6.066062 6.574366 44 H 7.932365 5.979588 6.581438 4.657737 3.120466 45 H 4.431092 8.664255 12.603938 6.942719 7.931342 46 H 4.882471 7.410668 10.056524 3.924229 6.134385 47 H 6.770395 10.815598 14.444020 8.405968 9.655010 48 H 7.094794 9.862224 12.302511 6.169550 8.263694 6 7 8 9 10 6 N 0.000000 7 N 5.184629 0.000000 8 N 7.006394 2.252435 0.000000 9 N 7.585532 10.855097 12.937722 0.000000 10 C 3.196820 2.956966 4.400969 10.315287 0.000000 11 C 2.477403 4.453810 5.824053 10.000693 1.553906 12 C 3.554104 2.418886 3.593699 10.380013 1.543397 13 C 4.630237 3.286965 4.147365 11.736263 1.526367 14 C 2.979519 5.374649 6.881764 10.003999 2.538045 15 C 1.293834 4.921157 6.448795 8.841506 2.524836 16 C 5.498387 4.073971 4.238080 12.852668 2.558649 17 C 5.430772 3.614847 4.528755 12.092927 2.539441 18 C 1.375146 6.044885 7.792588 6.845623 4.382238 19 C 6.821051 4.963404 4.701353 14.137873 3.846534 20 C 6.765839 4.582339 4.966517 13.439069 3.828557 21 C 6.060267 2.197216 1.319444 12.415433 3.519696 22 C 2.308265 6.444968 7.889189 7.756900 4.737775 23 C 7.342219 5.151959 5.027487 14.379157 4.311098 24 C 2.445946 6.802482 8.711818 5.379340 5.490912 25 C 6.489686 1.320552 1.351566 11.999204 4.057666 26 C 3.731703 7.952107 9.769044 4.820243 6.768362 27 C 2.814960 6.670608 8.764474 4.822641 5.558983 28 C 4.861316 8.836912 10.742530 3.501489 7.865938 29 C 4.196096 7.699428 9.834605 3.503602 6.848815 30 C 5.051801 8.728012 10.777077 2.586535 7.905698 31 C 6.444765 9.874550 11.948345 1.159154 9.223418 32 H 3.318409 4.921155 5.907236 10.901408 2.133728 33 H 2.985974 2.712215 4.197984 9.403305 2.148439 34 H 3.950033 3.294605 3.911712 10.982351 2.193820 35 H 2.718921 5.308745 7.079805 9.189322 2.805473 36 H 4.010138 5.448823 6.768747 10.944863 2.747949 37 H 3.224861 6.382730 7.832460 10.057984 3.485079 38 H 3.773141 2.024666 4.126311 9.662091 1.926792 39 H 5.186487 3.566965 4.906072 11.372479 2.703429 40 H 7.562849 5.763396 5.178366 14.988948 4.705329 41 H 7.497619 5.193945 5.610783 13.831033 4.698601 42 H 6.362422 3.221418 2.146823 12.977481 3.912428 43 H 3.347241 7.273958 8.612576 7.729505 5.746048 44 H 7.222190 2.096439 2.142927 12.242394 4.891992 45 H 4.092429 8.316948 9.969671 5.620667 7.051752 46 H 2.430323 5.959586 8.113842 5.641349 4.787275 47 H 5.825681 9.766035 11.604180 3.480328 8.839124 48 H 4.823130 7.874818 10.075204 3.484252 7.183265 11 12 13 14 15 11 C 0.000000 12 C 2.538439 0.000000 13 C 2.515028 2.525070 0.000000 14 C 1.526029 3.888432 3.060999 0.000000 15 C 1.499720 2.868301 3.845107 2.480501 0.000000 16 C 3.169486 3.064074 1.389565 3.857088 4.480032 17 C 3.532188 3.652670 1.392088 3.569180 4.867971 18 C 3.658650 4.377789 5.854536 4.257454 2.213531 19 C 4.438195 4.369267 2.442883 4.868072 5.811595 20 C 4.706289 4.807531 2.431237 4.632971 6.121687 21 C 4.792617 2.524196 3.430628 5.995511 5.368510 22 C 3.902414 4.462689 6.132463 4.768253 2.429725 23 C 5.048307 5.069774 2.784755 5.167003 6.493392 24 C 4.915491 5.510547 6.982267 5.285708 3.572123 25 C 5.581965 3.462178 4.001847 6.490280 6.152077 26 C 6.145448 6.626799 8.271384 6.570793 4.715982 27 C 5.182527 5.791049 6.990218 5.292836 4.101859 28 C 7.329494 7.762211 9.367871 7.628248 5.958471 29 C 6.539950 7.059693 8.253874 6.554650 5.483575 30 C 7.503889 7.956255 9.365260 7.626021 6.284228 31 C 8.875277 9.282825 10.661124 8.923812 7.692976 32 H 1.090882 2.809393 2.625151 2.155651 2.109914 33 H 2.844825 1.088690 3.443215 4.158589 2.616695 34 H 2.714806 1.085743 2.893595 4.194719 3.001050 35 H 2.150343 4.149343 3.527856 1.086882 2.712128 36 H 2.164066 4.222811 2.686906 1.088773 3.431156 37 H 2.158396 4.687338 3.998660 1.088525 2.728429 38 H 3.215820 2.421708 2.686385 3.747838 3.732139 39 H 3.706442 3.898974 2.123266 3.543225 4.879898 40 H 5.157476 5.039485 3.415614 5.663680 6.461636 41 H 5.580358 5.721908 3.413905 5.319255 6.970924 42 H 4.941751 2.860245 3.751480 6.231151 5.505726 43 H 4.934547 5.319863 7.125686 5.813724 3.485914 44 H 6.437019 4.441756 4.784975 7.210984 7.008025 45 H 6.334661 6.780134 8.538323 6.895148 4.845096 46 H 4.523003 5.213401 6.146813 4.511955 3.689303 47 H 8.269199 8.652923 10.348844 8.609073 6.854181 48 H 6.998278 7.510184 8.503137 6.866153 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609590 6.740286 0.000000 19 C 1.380147 2.779858 7.964487 0.000000 20 C 2.748309 1.387893 8.077497 2.420131 0.000000 21 C 3.402394 4.188965 6.811857 4.132770 4.811388 22 C 6.622740 7.216112 1.368395 7.975650 8.487694 23 C 2.358188 2.380524 8.590333 1.383458 1.382241 24 C 7.874392 7.707519 1.466546 9.219233 9.076432 25 C 4.522174 4.151690 7.326026 5.119842 4.784341 26 C 9.083314 9.060548 2.503739 10.444471 10.427570 27 C 8.064307 7.477966 2.472177 9.355135 8.845295 28 C 10.270773 10.044663 3.769003 11.622471 11.422367 29 C 9.378134 8.637851 3.748480 10.650368 9.992393 30 C 10.408403 9.860880 4.259115 11.721500 11.230496 31 C 11.749588 11.073337 5.686476 13.046741 12.431033 32 H 2.760965 3.816951 4.306989 3.975072 4.781533 33 H 4.116681 4.454810 3.602623 5.440107 5.705767 34 H 2.947793 4.203509 4.622117 4.235620 5.205941 35 H 4.576165 3.789666 4.034005 5.594893 4.953255 36 H 3.408687 2.925934 5.315690 4.183903 3.783073 37 H 4.576664 4.561052 4.305860 5.529317 5.511972 38 H 3.955071 2.860484 4.879430 5.003692 4.168703 39 H 3.341535 1.079702 6.513632 3.859491 2.144227 40 H 2.146748 3.858644 8.628284 1.078834 3.401850 41 H 3.827755 2.159722 8.836238 3.390150 1.079578 42 H 3.338698 4.695309 7.039727 4.004682 5.210045 43 H 7.534324 8.247786 2.209281 8.878507 9.507445 44 H 5.391137 4.667361 8.066213 5.860376 5.182678 45 H 9.208023 9.454362 2.733932 10.574728 10.798200 46 H 7.300412 6.520132 2.654677 8.544209 7.873856 47 H 11.200741 11.071841 4.642848 12.562525 12.449302 48 H 9.714241 8.717974 4.613318 10.928868 10.035558 21 22 23 24 25 21 C 0.000000 22 C 6.780027 0.000000 23 C 4.764203 8.794391 0.000000 24 C 7.858343 2.533828 9.730145 0.000000 25 C 2.084624 7.647181 5.213111 8.084962 0.000000 26 C 8.895597 3.024991 11.030028 1.398393 9.195980 27 C 8.066554 3.762980 9.672811 1.398278 7.951170 28 C 9.966161 4.404182 12.122328 2.416920 10.061534 29 C 9.231310 4.943155 10.896721 2.417047 8.933638 30 C 10.123061 5.206378 12.067096 2.792807 9.946347 31 C 11.372369 6.610502 13.330326 4.220187 11.051331 32 H 4.770488 4.224587 4.818738 5.677294 5.910446 33 H 3.242444 3.771775 6.090677 4.619768 3.878416 34 H 2.644451 4.386090 5.191277 5.900260 4.125545 35 H 6.310489 4.835883 5.722105 4.811795 6.488012 36 H 5.977489 5.788452 4.311874 6.337323 6.423453 37 H 6.866248 4.695452 5.916373 5.335131 7.509635 38 H 3.744502 5.583938 5.055207 5.570342 3.225075 39 H 4.677030 7.180538 3.364798 7.310385 4.234355 40 H 4.580649 8.491201 2.155729 9.946875 5.813380 41 H 5.645978 9.351412 2.135853 9.736910 5.298296 42 H 1.077179 6.805343 4.890965 8.200990 3.141129 43 H 7.495682 1.076214 9.760872 2.939888 8.430337 44 H 3.125123 8.496534 5.740724 8.696287 1.076922 45 H 9.011064 2.729049 11.279687 2.155590 9.531621 46 H 7.466628 4.019572 8.764794 2.137950 7.246504 47 H 10.811979 5.065259 13.112376 3.397102 10.965694 48 H 9.584688 5.880763 11.042288 3.397307 9.068757 26 27 28 29 30 26 C 0.000000 27 C 2.408507 0.000000 28 C 1.381250 2.781800 0.000000 29 C 2.781262 1.382115 2.419702 0.000000 30 C 2.405202 2.405347 1.398551 1.397398 0.000000 31 C 3.709619 3.711065 2.447264 2.448158 1.427382 32 H 6.800982 6.111770 8.060195 7.485675 8.364505 33 H 5.684684 4.936385 6.782578 6.166935 6.995249 34 H 6.905741 6.393854 8.135229 7.704369 8.492597 35 H 6.155581 4.567280 7.079780 5.745992 6.909078 36 H 7.641779 6.262156 8.680007 7.488468 8.617568 37 H 6.509980 5.477520 7.585209 6.715974 7.679509 38 H 6.878425 5.242165 7.733404 6.315995 7.492771 39 H 8.691806 6.902574 9.567836 7.970093 9.251525 40 H 11.115197 10.189028 12.341909 11.511678 12.528797 41 H 11.112790 9.373854 12.033082 10.441181 11.732146 42 H 9.172565 8.566699 10.323473 9.787648 10.608264 43 H 2.918215 4.306219 4.251116 5.305769 5.287673 44 H 9.810099 8.421096 10.573188 9.293627 10.340146 45 H 1.080946 3.393215 2.126485 3.862134 3.379664 46 H 3.381803 1.079832 3.861515 2.143284 3.389218 47 H 2.141332 3.862101 1.080322 3.397349 2.150282 48 H 3.861666 2.142061 3.397498 1.080422 2.149118 31 32 33 34 35 31 C 0.000000 32 H 9.761187 0.000000 33 H 8.310772 3.326604 0.000000 34 H 9.860330 2.569538 1.773748 0.000000 35 H 8.144630 3.051609 4.221882 4.677315 0.000000 36 H 9.885779 2.507640 4.711348 4.520813 1.771415 37 H 8.977731 2.481742 4.887666 4.824512 1.768626 38 H 8.661387 4.021566 2.530900 3.477196 3.441459 39 H 10.395663 4.260677 4.486864 4.652279 3.443230 40 H 13.880605 4.514364 6.118338 4.702424 6.480928 41 H 12.868199 5.748875 6.554764 6.208471 5.497827 42 H 11.904428 4.686894 3.636690 2.543164 6.701981 43 H 6.621777 5.159283 4.589481 5.146989 5.893857 44 H 11.356256 6.844846 4.764716 5.173424 7.098021 45 H 4.571693 6.838878 5.867818 6.893293 6.637629 46 H 4.588434 5.533684 4.472618 5.919036 3.687501 47 H 2.665340 8.940395 7.657954 8.959220 8.104339 48 H 2.666966 8.006605 6.670660 8.255690 5.947757 36 37 38 39 40 36 H 0.000000 37 H 1.768443 0.000000 38 H 3.923822 4.785378 0.000000 39 H 3.030700 4.588693 2.400707 0.000000 40 H 5.012561 6.203873 5.973643 4.938243 0.000000 41 H 4.424839 6.191171 4.726416 2.496952 4.284242 42 H 6.213269 6.991136 4.555375 5.339783 4.217037 43 H 6.831248 5.669320 6.558919 8.232443 9.327745 44 H 7.099543 8.264158 3.743609 4.594460 6.582248 45 H 7.975256 6.751500 7.385463 9.197190 11.158098 46 H 5.407523 4.833507 4.362214 5.890300 9.428430 47 H 9.673780 8.510755 8.750563 10.620737 13.245364 48 H 7.710626 7.100845 6.423991 7.945918 11.846356 41 42 43 44 45 41 H 0.000000 42 H 6.130435 0.000000 43 H 10.390126 7.451750 0.000000 44 H 5.498165 4.153371 9.283136 0.000000 45 H 11.555968 9.167420 2.260169 10.223609 0.000000 46 H 8.356474 8.027806 4.769100 7.689028 4.279919 47 H 13.081393 11.124177 4.703228 11.485188 2.451341 48 H 10.378685 10.228333 6.322924 9.317708 4.942515 46 47 48 46 H 0.000000 47 H 4.941832 0.000000 48 H 2.477633 4.287836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892298 0.0624060 0.0604971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2322317368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1924002951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000015 -0.000001 0.000016 Rot= 1.000000 -0.000022 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1454 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2217 2024. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 -0.000002001 0.000003460 2 9 0.000002048 -0.000005407 -0.000001413 3 9 0.000009844 0.000000696 0.000001834 4 8 -0.000008278 -0.000000521 0.000002746 5 7 0.000013733 -0.000009780 0.000008544 6 7 -0.000002151 -0.000001550 -0.000001036 7 7 -0.000001069 0.000003421 0.000007580 8 7 0.000007947 -0.000002362 0.000011914 9 7 0.000001493 0.000006185 -0.000000966 10 6 0.000005755 0.000010345 -0.000009856 11 6 0.000001047 -0.000004576 0.000004643 12 6 -0.000004916 0.000001319 -0.000000957 13 6 0.000000020 -0.000000417 0.000006531 14 6 0.000000902 -0.000001999 -0.000007332 15 6 0.000000183 0.000000382 -0.000007207 16 6 -0.000003707 -0.000001471 -0.000002242 17 6 -0.000004137 0.000000558 -0.000005845 18 6 -0.000000899 0.000000409 0.000001322 19 6 0.000010221 -0.000001270 0.000003039 20 6 0.000004937 0.000002227 0.000001088 21 6 -0.000018089 -0.000004461 -0.000001247 22 6 0.000001748 -0.000003285 -0.000003421 23 6 -0.000015723 -0.000002200 -0.000009105 24 6 0.000002855 0.000000992 0.000004211 25 6 -0.000007286 -0.000002207 -0.000004549 26 6 -0.000000008 -0.000000724 0.000001272 27 6 0.000001827 0.000005335 -0.000008428 28 6 0.000001596 0.000000780 0.000003720 29 6 -0.000004665 0.000002935 0.000001015 30 6 0.000001114 0.000004482 -0.000004557 31 6 -0.000004067 0.000003190 0.000007896 32 1 -0.000000250 -0.000001269 -0.000003053 33 1 -0.000000450 -0.000001703 0.000001691 34 1 0.000000287 -0.000005729 0.000000153 35 1 0.000001676 0.000002521 -0.000002635 36 1 0.000002346 0.000001629 -0.000003053 37 1 0.000000483 0.000001250 -0.000004241 38 1 0.000001014 0.000001183 0.000002785 39 1 0.000001294 0.000003562 0.000001561 40 1 -0.000001524 -0.000003448 -0.000002364 41 1 -0.000000093 0.000002564 -0.000001491 42 1 0.000001512 -0.000003524 0.000003527 43 1 0.000001096 -0.000004363 -0.000001477 44 1 -0.000000445 0.000000338 0.000005807 45 1 0.000000141 -0.000001502 -0.000001695 46 1 0.000000783 0.000003092 0.000001133 47 1 0.000000008 0.000000804 0.000000229 48 1 0.000000105 0.000005566 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018089 RMS 0.000004556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010059 RMS 0.000001882 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.03D-08 DEPred=-1.06D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.56D-03 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00248 0.00412 0.00567 0.00753 Eigenvalues --- 0.00865 0.01167 0.01334 0.01448 0.01586 Eigenvalues --- 0.01804 0.01850 0.01871 0.02047 0.02106 Eigenvalues --- 0.02117 0.02179 0.02187 0.02212 0.02224 Eigenvalues --- 0.02226 0.02231 0.02247 0.02255 0.02260 Eigenvalues --- 0.02286 0.02292 0.02315 0.02320 0.02332 Eigenvalues --- 0.02429 0.02445 0.02537 0.02797 0.03471 Eigenvalues --- 0.03871 0.04108 0.04922 0.05180 0.05208 Eigenvalues --- 0.05594 0.05680 0.05766 0.05967 0.06471 Eigenvalues --- 0.06908 0.07501 0.08205 0.09197 0.12916 Eigenvalues --- 0.15261 0.15662 0.15967 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16026 0.16060 0.16172 0.16671 0.17176 Eigenvalues --- 0.18365 0.19226 0.20205 0.22035 0.22438 Eigenvalues --- 0.22737 0.23304 0.23530 0.24129 0.24212 Eigenvalues --- 0.24445 0.24688 0.24949 0.24988 0.25044 Eigenvalues --- 0.25101 0.25262 0.25581 0.25774 0.27337 Eigenvalues --- 0.28618 0.29363 0.29768 0.30317 0.31181 Eigenvalues --- 0.32287 0.32811 0.33358 0.34374 0.34966 Eigenvalues --- 0.34976 0.35009 0.35247 0.35435 0.35869 Eigenvalues --- 0.35926 0.35945 0.35979 0.36024 0.36055 Eigenvalues --- 0.36154 0.36176 0.36386 0.36485 0.36531 Eigenvalues --- 0.37757 0.40297 0.41530 0.42151 0.42889 Eigenvalues --- 0.43535 0.45000 0.45588 0.46342 0.46666 Eigenvalues --- 0.47083 0.47457 0.48041 0.48210 0.48272 Eigenvalues --- 0.48824 0.49099 0.49920 0.51658 0.52788 Eigenvalues --- 0.53503 0.54024 0.56099 0.57093 0.60643 Eigenvalues --- 0.62695 0.66074 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.54141660D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97113 0.02887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028592 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29749 0.00000 0.00000 -0.00000 0.00000 3.29749 R2 3.23477 0.00000 -0.00000 0.00001 0.00001 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52965 -0.00001 0.00000 -0.00002 -0.00002 2.52963 R5 2.65443 -0.00001 -0.00000 -0.00001 -0.00001 2.65442 R6 1.83602 -0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55090 0.00000 -0.00000 0.00001 0.00001 2.55091 R8 2.72925 -0.00001 0.00000 -0.00002 -0.00002 2.72924 R9 2.53220 0.00001 -0.00000 0.00002 0.00002 2.53222 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00001 -0.00001 2.59864 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49339 -0.00000 0.00000 -0.00001 -0.00001 2.49338 R14 2.55409 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 R16 2.93646 0.00000 0.00000 0.00001 0.00001 2.93647 R17 2.91660 -0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88441 R19 2.88378 0.00000 -0.00000 0.00001 0.00001 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06147 0.00000 -0.00000 -0.00000 -0.00000 2.06147 R22 2.05733 0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63066 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60810 -0.00000 0.00000 -0.00001 -0.00001 2.60809 R30 2.62274 -0.00000 -0.00000 0.00000 0.00000 2.62274 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00001 0.00001 2.77138 R34 2.61436 0.00001 -0.00000 0.00002 0.00002 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64236 0.00001 -0.00000 0.00001 0.00001 2.64237 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61018 -0.00000 0.00000 -0.00000 -0.00000 2.61018 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61182 -0.00000 0.00000 -0.00001 -0.00001 2.61181 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R47 2.64288 0.00000 -0.00000 0.00001 0.00001 2.64289 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69736 -0.00000 0.00000 -0.00001 -0.00001 2.69735 A1 1.55884 -0.00000 -0.00000 -0.00000 -0.00000 1.55884 A2 1.86653 0.00000 0.00000 -0.00000 -0.00000 1.86653 A3 2.09243 -0.00000 -0.00000 -0.00001 -0.00001 2.09242 A4 1.91185 -0.00000 0.00000 -0.00001 -0.00001 1.91184 A5 2.26966 0.00000 0.00000 0.00000 0.00000 2.26966 A6 1.95528 0.00000 -0.00000 0.00000 0.00000 1.95528 A7 1.78932 0.00000 -0.00000 0.00001 0.00001 1.78933 A8 1.79070 0.00000 -0.00000 0.00001 0.00001 1.79071 A9 1.87174 0.00000 -0.00000 0.00003 0.00003 1.87177 A10 1.89732 0.00000 -0.00000 0.00003 0.00003 1.89735 A11 1.93020 -0.00000 -0.00000 -0.00001 -0.00001 1.93019 A12 1.92129 -0.00000 0.00000 -0.00002 -0.00002 1.92127 A13 1.91057 0.00000 0.00000 -0.00000 -0.00000 1.91057 A14 1.93178 -0.00000 -0.00000 -0.00002 -0.00002 1.93176 A15 1.93702 0.00000 0.00000 -0.00000 -0.00000 1.93702 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92206 -0.00000 -0.00000 0.00000 0.00000 1.92206 A19 1.91645 0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88542 0.00000 0.00000 -0.00000 -0.00000 1.88542 A21 1.92943 -0.00001 -0.00000 -0.00001 -0.00001 1.92943 A22 1.90281 0.00000 -0.00000 0.00002 0.00002 1.90282 A23 1.88142 0.00000 0.00000 0.00001 0.00001 1.88143 A24 1.88809 0.00000 0.00000 0.00000 0.00000 1.88809 A25 1.95363 -0.00000 0.00000 -0.00003 -0.00003 1.95360 A26 1.90797 -0.00000 -0.00000 0.00001 0.00001 1.90798 A27 2.13993 -0.00000 0.00000 0.00000 0.00000 2.13993 A28 2.10974 -0.00000 -0.00000 -0.00001 -0.00001 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00001 -0.00001 1.91323 A31 1.93028 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92267 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90269 0.00000 -0.00000 0.00001 0.00001 1.90270 A34 1.89860 0.00000 -0.00000 0.00001 0.00001 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98656 -0.00000 -0.00000 0.00000 0.00000 1.98656 A37 2.11856 0.00000 0.00000 0.00001 0.00001 2.11857 A38 2.17803 -0.00000 -0.00000 -0.00001 -0.00001 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04786 0.00000 -0.00000 0.00001 0.00001 2.04787 A41 2.16017 -0.00000 0.00000 -0.00001 -0.00001 2.16016 A42 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05698 -0.00000 0.00000 -0.00002 -0.00002 2.05696 A44 2.09717 0.00000 -0.00000 0.00002 0.00001 2.09718 A45 1.99953 0.00000 -0.00000 0.00001 0.00001 1.99954 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04457 0.00000 -0.00000 0.00001 0.00001 2.04458 A49 2.11424 0.00000 -0.00000 0.00001 0.00001 2.11425 A50 2.12437 -0.00000 0.00000 -0.00002 -0.00002 2.12435 A51 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A55 2.14066 -0.00000 -0.00000 0.00001 0.00001 2.14067 A56 2.21521 0.00000 0.00000 -0.00001 -0.00001 2.21520 A57 1.92455 0.00000 0.00000 -0.00001 -0.00001 1.92455 A58 2.10864 0.00000 -0.00000 0.00001 0.00001 2.10865 A59 2.24999 -0.00000 -0.00000 -0.00001 -0.00001 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08423 0.00000 -0.00000 0.00001 0.00001 2.08424 A62 2.13109 -0.00000 0.00000 -0.00001 -0.00001 2.13108 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08179 -0.00000 0.00000 -0.00001 -0.00001 2.08178 A65 2.07527 0.00000 -0.00000 0.00001 0.00001 2.07528 A66 2.00536 -0.00000 0.00000 -0.00001 -0.00001 2.00535 A67 2.12277 0.00000 0.00000 -0.00001 -0.00000 2.12276 A68 2.15504 0.00000 -0.00000 0.00001 0.00001 2.15505 A69 2.10839 -0.00000 0.00000 -0.00001 -0.00001 2.10838 A70 2.09861 0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07615 0.00000 0.00000 0.00001 0.00001 2.07616 A72 2.10762 -0.00000 0.00000 -0.00001 -0.00001 2.10762 A73 2.07149 -0.00000 0.00000 -0.00001 -0.00001 2.07148 A74 2.10407 0.00000 -0.00000 0.00002 0.00002 2.10408 A75 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00001 0.00001 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09049 A78 2.09182 -0.00000 -0.00000 0.00000 0.00000 2.09182 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A83 2.09692 0.00000 -0.00000 0.00000 0.00000 2.09692 A84 3.14083 0.00000 0.00000 0.00002 0.00002 3.14085 A85 3.14170 0.00000 -0.00000 0.00001 0.00001 3.14170 D1 0.00547 -0.00000 -0.00000 -0.00004 -0.00004 0.00543 D2 -3.12730 -0.00000 -0.00000 -0.00005 -0.00005 -3.12735 D3 -0.00511 0.00000 0.00000 0.00005 0.00005 -0.00506 D4 3.13520 0.00000 -0.00000 -0.00001 -0.00001 3.13520 D5 -2.87274 0.00000 -0.00000 0.00009 0.00009 -2.87265 D6 -0.79594 0.00000 -0.00000 0.00009 0.00009 -0.79585 D7 1.32826 0.00000 -0.00000 0.00008 0.00008 1.32834 D8 3.02574 -0.00000 0.00000 -0.00013 -0.00012 3.02562 D9 0.01561 -0.00000 -0.00000 0.00002 0.00002 0.01563 D10 -1.01563 -0.00000 -0.00000 -0.00001 -0.00001 -1.01564 D11 1.05773 -0.00000 -0.00000 0.00000 -0.00000 1.05773 D12 3.12714 0.00000 -0.00000 0.00002 0.00002 3.12716 D13 1.96389 -0.00000 0.00001 -0.00019 -0.00019 1.96371 D14 -2.24593 -0.00000 0.00001 -0.00019 -0.00018 -2.24611 D15 -0.17653 -0.00000 0.00001 -0.00016 -0.00016 -0.17668 D16 -0.02209 -0.00000 0.00000 -0.00009 -0.00009 -0.02217 D17 3.12390 0.00000 -0.00000 0.00006 0.00006 3.12396 D18 -3.01468 -0.00000 -0.00001 0.00008 0.00008 -3.01460 D19 0.13131 0.00000 -0.00001 0.00023 0.00022 0.13153 D20 -0.00417 0.00000 0.00000 0.00002 0.00002 -0.00415 D21 3.12825 0.00000 0.00000 0.00002 0.00003 3.12828 D22 0.00008 0.00000 -0.00000 0.00002 0.00002 0.00010 D23 -3.13662 0.00000 -0.00000 0.00002 0.00002 -3.13660 D24 -0.00459 0.00000 0.00001 0.00005 0.00005 -0.00454 D25 3.13146 -0.00000 0.00000 -0.00003 -0.00003 3.13142 D26 0.01778 0.00000 0.00000 0.00011 0.00011 0.01790 D27 -3.12843 0.00000 0.00000 -0.00005 -0.00004 -3.12847 D28 -0.00807 -0.00001 -0.00000 -0.00010 -0.00010 -0.00817 D29 3.13918 -0.00000 0.00000 -0.00002 -0.00002 3.13917 D30 -0.90856 0.00000 -0.00000 0.00009 0.00009 -0.90847 D31 1.24166 0.00000 -0.00000 0.00009 0.00009 1.24175 D32 -2.99107 0.00000 -0.00000 0.00009 0.00009 -2.99098 D33 -2.96985 -0.00000 -0.00000 0.00006 0.00005 -2.96979 D34 -0.81962 -0.00000 -0.00000 0.00006 0.00005 -0.81957 D35 1.23083 -0.00000 -0.00000 0.00006 0.00006 1.23088 D36 1.18619 0.00000 -0.00000 0.00009 0.00009 1.18628 D37 -2.94677 0.00000 -0.00000 0.00009 0.00009 -2.94668 D38 -0.89632 0.00000 -0.00000 0.00009 0.00009 -0.89623 D39 1.28865 -0.00000 0.00000 -0.00004 -0.00004 1.28861 D40 -0.79363 -0.00000 0.00000 -0.00005 -0.00005 -0.79369 D41 -2.89685 -0.00000 0.00000 -0.00005 -0.00005 -2.89689 D42 -2.94909 0.00000 0.00000 -0.00000 -0.00000 -2.94910 D43 1.25181 0.00000 0.00000 -0.00002 -0.00002 1.25179 D44 -0.85141 0.00000 0.00000 -0.00001 -0.00001 -0.85142 D45 -0.83459 -0.00000 0.00000 -0.00003 -0.00003 -0.83462 D46 -2.91687 -0.00000 0.00000 -0.00005 -0.00005 -2.91692 D47 1.26310 -0.00000 0.00000 -0.00004 -0.00004 1.26306 D48 -3.03382 -0.00000 -0.00000 -0.00004 -0.00004 -3.03387 D49 0.10978 -0.00000 -0.00000 -0.00005 -0.00005 0.10973 D50 1.19078 -0.00000 -0.00000 -0.00007 -0.00007 1.19072 D51 -1.94879 -0.00000 -0.00000 -0.00008 -0.00008 -1.94887 D52 -0.93005 0.00000 -0.00000 -0.00002 -0.00003 -0.93008 D53 2.21355 0.00000 -0.00000 -0.00003 -0.00004 2.21352 D54 1.12818 0.00000 -0.00000 0.00011 0.00011 1.12829 D55 -0.97028 0.00000 -0.00000 0.00011 0.00011 -0.97017 D56 -3.06636 0.00000 -0.00000 0.00011 0.00011 -3.06625 D57 -1.03615 0.00000 -0.00000 0.00011 0.00011 -1.03604 D58 -3.13461 0.00000 -0.00000 0.00011 0.00011 -3.13450 D59 1.05250 0.00000 -0.00000 0.00011 0.00011 1.05260 D60 -3.11018 0.00000 -0.00000 0.00011 0.00011 -3.11008 D61 1.07454 -0.00000 -0.00000 0.00011 0.00011 1.07465 D62 -1.02154 0.00000 -0.00000 0.00011 0.00011 -1.02143 D63 1.85350 -0.00000 -0.00001 0.00013 0.00012 1.85362 D64 -1.27827 -0.00000 -0.00001 0.00012 0.00011 -1.27815 D65 -2.27097 0.00000 -0.00001 0.00013 0.00012 -2.27085 D66 0.88045 0.00000 -0.00001 0.00012 0.00011 0.88056 D67 -0.17804 0.00000 -0.00001 0.00013 0.00012 -0.17792 D68 2.97338 0.00000 -0.00001 0.00012 0.00011 2.97349 D69 0.00666 -0.00000 0.00000 -0.00002 -0.00002 0.00664 D70 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D71 -3.13686 -0.00000 -0.00000 -0.00001 -0.00001 -3.13687 D72 -0.00320 -0.00000 -0.00000 0.00001 0.00001 -0.00319 D73 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D74 0.00617 -0.00000 0.00000 -0.00001 -0.00001 0.00616 D75 0.00112 0.00000 0.00000 -0.00001 -0.00001 0.00112 D76 -3.13352 -0.00000 0.00000 -0.00002 -0.00002 -3.13354 D77 3.13658 0.00000 -0.00000 0.00002 0.00002 3.13659 D78 -0.00175 0.00000 -0.00000 0.00002 0.00001 -0.00174 D79 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 0.00000 -0.00000 0.00002 0.00002 3.13567 D84 -0.00649 0.00000 0.00000 0.00001 0.00001 -0.00648 D85 0.00403 -0.00000 -0.00000 -0.00005 -0.00005 0.00397 D86 -3.13615 -0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14027 -0.00000 -0.00000 -0.00005 -0.00005 3.14022 D88 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00010 D89 -3.03748 0.00000 0.00002 0.00029 0.00031 -3.03717 D90 0.10432 0.00000 0.00001 0.00030 0.00031 0.10463 D91 0.10967 0.00000 0.00002 0.00029 0.00031 0.10998 D92 -3.03172 0.00000 0.00001 0.00030 0.00031 -3.03141 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00344 0.00000 -0.00000 -0.00000 -0.00000 -0.00344 D96 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00001 0.00001 -0.00119 D100 3.14052 -0.00000 -0.00000 0.00001 0.00001 3.14053 D101 -3.13776 0.00000 0.00000 0.00002 0.00002 -3.13774 D102 0.01221 0.00000 0.00000 0.00004 0.00005 0.01226 D103 0.00363 0.00000 0.00000 0.00002 0.00002 0.00365 D104 -3.12958 0.00000 0.00000 0.00004 0.00004 -3.12954 D105 3.13867 0.00000 0.00000 -0.00002 -0.00002 3.13865 D106 -0.00071 0.00000 -0.00000 -0.00002 -0.00002 -0.00073 D107 -0.00272 -0.00000 -0.00000 -0.00002 -0.00002 -0.00274 D108 3.14108 -0.00000 -0.00000 -0.00001 -0.00002 3.14107 D109 -0.00221 -0.00000 -0.00000 -0.00001 -0.00001 -0.00222 D110 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13111 -0.00000 -0.00000 -0.00003 -0.00003 3.13108 D112 -0.00637 -0.00000 -0.00000 -0.00002 -0.00002 -0.00640 D113 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14024 0.00000 0.00000 0.00001 0.00001 -3.14023 D115 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D116 -0.00090 -0.00000 0.00000 0.00001 0.00001 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13735 -0.00000 -0.00000 -0.00002 -0.00002 3.13733 D120 -0.00242 -0.00000 -0.00000 -0.00001 -0.00001 -0.00243 D121 0.00105 0.00000 0.00000 0.00001 0.00001 0.00106 D122 3.14082 0.00000 -0.00000 0.00001 0.00000 3.14083 D123 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001794 0.000006 NO RMS Displacement 0.000286 0.000004 NO Predicted change in Energy=-3.892735D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735933 -1.589751 2.604810 2 9 0 -3.553275 -0.922391 1.742772 3 9 0 -6.929420 -0.949152 -1.488945 4 8 0 -0.781890 0.296174 -1.225483 5 7 0 -2.162998 1.985897 0.796602 6 7 0 1.557651 -1.052122 0.242966 7 7 0 -1.952479 2.722333 -0.314941 8 7 0 -3.769934 3.465188 0.788894 9 7 0 8.637555 0.813753 -1.740335 10 6 0 -1.499922 -0.193394 -0.121936 11 6 0 -0.867515 -1.557389 0.270782 12 6 0 -1.362009 0.809639 1.042958 13 6 0 -2.968085 -0.399161 -0.485187 14 6 0 -0.773127 -2.484175 -0.937913 15 6 0 0.486267 -1.378418 0.890787 16 6 0 -3.928688 -0.756505 0.453133 17 6 0 -3.409567 -0.236085 -1.795305 18 6 0 2.649083 -0.943753 1.072454 19 6 0 -5.261924 -0.947231 0.151645 20 6 0 -4.738619 -0.418212 -2.151251 21 6 0 -3.256307 2.432486 1.429702 22 6 0 2.388560 -1.197943 2.391552 23 6 0 -5.642481 -0.770707 -1.166684 24 6 0 3.943393 -0.573168 0.490910 25 6 0 -2.941071 3.596731 -0.270544 26 6 0 5.117479 -0.564238 1.250476 27 6 0 4.009602 -0.218077 -0.859914 28 6 0 6.324767 -0.207235 0.682275 29 6 0 5.212679 0.139730 -1.438543 30 6 0 6.379294 0.147886 -0.669343 31 6 0 7.625289 0.515468 -1.260772 32 1 0 -1.527378 -1.994811 1.021292 33 1 0 -0.315927 1.101876 1.117509 34 1 0 -1.683417 0.381077 1.987347 35 1 0 -0.090255 -2.060896 -1.669920 36 1 0 -1.751140 -2.613797 -1.398471 37 1 0 -0.399873 -3.460449 -0.633849 38 1 0 -1.005585 1.237513 -1.313840 39 1 0 -2.679699 0.034133 -2.543658 40 1 0 -5.973288 -1.219247 0.915749 41 1 0 -5.075118 -0.290877 -3.169114 42 1 0 -3.626994 1.983815 2.336123 43 1 0 3.062532 -1.175449 3.230296 44 1 0 -3.059500 4.354075 -1.026960 45 1 0 5.093039 -0.845689 2.293852 46 1 0 3.100943 -0.226654 -1.443266 47 1 0 7.228199 -0.204254 1.274642 48 1 0 5.256817 0.414272 -2.482571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425582 0.000000 3 F 8.713601 4.673658 0.000000 4 O 4.531185 4.239813 6.277928 0.000000 5 N 4.945571 3.359500 6.046240 2.975138 0.000000 6 N 2.557845 5.328021 8.662592 3.073711 4.835215 7 N 5.860595 4.481154 6.295080 2.843521 1.349884 8 N 7.010905 4.495294 5.887046 4.798829 2.184171 9 N 9.332349 12.796975 15.668496 9.447693 11.156250 10 C 3.792625 2.867896 5.649720 1.404657 2.456154 11 C 2.831921 3.127824 6.341395 2.383660 3.809152 12 C 3.549339 2.879463 6.363957 2.397083 1.444250 13 C 4.968434 2.362207 4.123372 2.410597 2.824827 14 C 3.953244 4.165869 6.368664 2.795195 4.992176 15 C 1.744955 4.153521 7.799988 2.981791 4.283233 16 C 5.204105 1.353375 3.579549 3.718632 3.279695 17 C 6.195045 3.606891 3.604399 2.740927 3.634435 18 C 2.534870 6.238511 9.915065 4.311555 5.640484 19 C 6.511923 2.334906 2.339249 4.849046 4.315385 20 C 7.345974 4.101543 2.349501 4.125906 4.593843 21 C 5.787681 3.382514 5.783229 4.211481 1.339993 22 C 1.711773 5.983497 10.096777 5.036574 5.779047 23 C 7.455143 3.585070 1.338622 4.976649 4.853881 24 C 3.973640 7.608492 11.057996 5.101967 6.627992 25 C 6.977651 4.985047 6.168994 4.058035 2.083023 26 C 4.699345 8.692100 12.360436 6.455481 7.727518 27 C 4.960112 8.029143 10.981456 4.832856 6.760365 28 C 6.069807 9.960512 13.451324 7.375468 8.767272 29 C 6.275433 9.385670 12.190930 6.000394 7.924949 30 C 6.751813 10.277145 13.378980 7.184277 8.859911 31 C 8.175444 11.664004 14.629994 8.410112 10.109674 32 H 2.791805 2.403098 6.047872 3.294292 4.037392 33 H 3.250127 3.868983 7.398555 2.521089 2.072714 34 H 3.180987 2.292425 6.432314 3.337999 2.055071 35 H 4.379255 4.993512 6.931299 2.496330 5.172671 36 H 4.822910 3.996994 5.440020 3.072020 5.113234 37 H 3.908769 4.694040 7.047893 3.822066 5.900634 38 H 5.136352 4.527558 6.316960 0.971578 2.520644 39 H 6.388291 4.477897 4.487694 2.325496 3.903038 40 H 6.928480 2.574598 2.601864 5.816527 4.980507 41 H 8.294189 5.180873 2.587418 4.749120 5.421351 42 H 5.646034 2.967075 5.842899 4.860842 2.124479 43 H 2.444574 6.785696 11.052673 6.066236 6.574431 44 H 7.932473 5.979659 6.581332 4.657626 3.120475 45 H 4.431105 8.664197 12.603959 6.942936 7.931564 46 H 4.882440 7.410365 10.056455 3.923923 6.133634 47 H 6.770411 10.815500 14.444047 8.406104 9.655044 48 H 7.094783 9.861942 12.302463 6.169295 8.262968 6 7 8 9 10 6 N 0.000000 7 N 5.184476 0.000000 8 N 7.006232 2.252427 0.000000 9 N 7.585513 10.854642 12.937267 0.000000 10 C 3.196767 2.956946 4.400885 10.315135 0.000000 11 C 2.477398 4.453790 5.823981 10.000663 1.553913 12 C 3.553949 2.418873 3.593688 10.379693 1.543397 13 C 4.630211 3.286969 4.147220 11.736160 1.526366 14 C 2.979560 5.374634 6.881688 10.004056 2.538055 15 C 1.293834 4.921120 6.448731 8.841488 2.524843 16 C 5.498316 4.074022 4.237998 12.852528 2.558653 17 C 5.430812 3.614805 4.528506 12.092904 2.539435 18 C 1.375143 6.044785 7.792492 6.845613 4.382219 19 C 6.820993 4.963450 4.701230 14.137757 3.846528 20 C 6.765880 4.582317 4.966245 13.439071 3.828553 21 C 6.060118 2.197216 1.319439 12.415047 3.519619 22 C 2.308266 6.445021 7.889255 7.756890 4.737830 23 C 7.342221 5.151981 5.027279 14.379117 4.311100 24 C 2.445943 6.802282 8.711632 5.379327 5.490855 25 C 6.489532 1.320552 1.351564 11.998743 4.057591 26 C 3.731686 7.952131 9.769106 4.820243 6.768385 27 C 2.814967 6.670039 8.763914 4.822630 5.558784 28 C 4.861298 8.836833 10.742487 3.501492 7.865920 29 C 4.196094 7.698819 9.833996 3.503593 6.848608 30 C 5.051788 8.727647 10.776723 2.586532 7.905578 31 C 6.444749 9.874132 11.947931 1.159154 9.223281 32 H 3.318412 4.921146 5.907170 10.901398 2.133735 33 H 2.985771 2.712213 4.198022 9.402932 2.148440 34 H 3.949867 3.294603 3.911723 10.982044 2.193801 35 H 2.718888 5.308779 7.079788 9.189300 2.805526 36 H 4.010143 5.448749 6.768616 10.944859 2.747909 37 H 3.225019 6.382718 7.832366 10.058241 3.485084 38 H 3.773096 2.024623 4.126215 9.661864 1.926784 39 H 5.186556 3.566854 4.905778 11.372483 2.703402 40 H 7.562778 5.763468 5.178301 14.988816 4.705334 41 H 7.497694 5.193901 5.610469 13.831089 4.698598 42 H 6.362292 3.221421 2.146815 12.977123 3.912382 43 H 3.347240 7.274047 8.612697 7.729487 5.746119 44 H 7.222033 2.096437 2.142933 12.241890 4.891915 45 H 4.092397 8.317206 9.969997 5.620677 7.051855 46 H 2.430334 5.958752 8.113026 5.641345 4.786959 47 H 5.825663 9.766092 11.604296 3.480331 8.839154 48 H 4.823141 7.873990 10.074364 3.484234 7.182992 11 12 13 14 15 11 C 0.000000 12 C 2.538425 0.000000 13 C 2.515030 2.525056 0.000000 14 C 1.526035 3.888424 3.061060 0.000000 15 C 1.499720 2.868252 3.845100 2.480507 0.000000 16 C 3.169456 3.064073 1.389567 3.857126 4.479971 17 C 3.532221 3.652639 1.392088 3.569292 4.868011 18 C 3.658645 4.377683 5.854520 4.257464 2.213529 19 C 4.438166 4.369252 2.442874 4.868124 5.811536 20 C 4.706316 4.807503 2.431238 4.633090 6.121717 21 C 4.792549 2.524197 3.430466 5.995443 5.368452 22 C 3.902421 4.462718 6.132481 4.768227 2.429730 23 C 5.048314 5.069759 2.784758 5.167099 6.493385 24 C 4.915484 5.510373 6.982233 5.285740 3.572122 25 C 5.581901 3.462168 4.001744 6.490207 6.152027 26 C 6.145429 6.626792 8.271404 6.570726 4.715972 27 C 5.182519 5.790624 6.990088 5.292994 4.101858 28 C 7.329472 7.762129 9.367866 7.628208 5.958459 29 C 6.539935 7.059260 8.253738 6.554798 5.483568 30 C 7.503867 7.955983 9.365184 7.626073 6.284216 31 C 8.875252 9.282523 10.661034 8.923871 7.692961 32 H 1.090882 2.809404 2.625113 2.155657 2.109914 33 H 2.844800 1.088691 3.443209 4.158552 2.616634 34 H 2.714764 1.085743 2.893539 4.194693 3.000966 35 H 2.150343 4.149342 3.528011 1.086882 2.712079 36 H 2.164070 4.222785 2.686942 1.088772 3.431159 37 H 2.158398 4.687327 3.998662 1.088524 2.728482 38 H 3.215830 2.421696 2.686405 3.747841 3.732170 39 H 3.706484 3.898915 2.123255 3.543347 4.879964 40 H 5.157445 5.039489 3.415612 5.663725 6.461563 41 H 5.580399 5.721876 3.413909 5.319393 6.970978 42 H 4.941709 2.860266 3.751337 6.231116 5.505680 43 H 4.934559 5.319923 7.125713 5.813692 3.485921 44 H 6.436951 4.441742 4.784886 7.210901 7.007973 45 H 6.334629 6.780302 8.538394 6.894986 4.845074 46 H 4.522994 5.212788 6.146607 4.512228 3.689295 47 H 8.269177 8.652938 10.348875 8.608987 6.854171 48 H 6.998274 7.509629 8.502955 6.866381 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365544 0.000000 18 C 6.609515 6.740332 0.000000 19 C 1.380141 2.779851 7.964416 0.000000 20 C 2.748316 1.387893 8.077537 2.420132 0.000000 21 C 3.402271 4.188726 6.811772 4.132604 4.811127 22 C 6.622685 7.216177 1.368394 7.975584 8.487739 23 C 2.358197 2.380523 8.590327 1.383466 1.382241 24 C 7.874307 7.707556 1.466549 9.219159 9.076473 25 C 4.522141 4.151489 7.325944 5.119784 4.784140 26 C 9.083274 9.060628 2.503738 10.444430 10.427643 27 C 8.064146 7.477924 2.472179 9.355005 8.845280 28 C 10.270713 10.044724 3.768999 11.622417 11.422429 29 C 9.377967 8.637802 3.748475 10.650234 9.992376 30 C 10.408283 9.860883 4.259109 11.721401 11.230516 31 C 11.749458 11.073328 5.686466 13.046634 12.431047 32 H 2.760888 3.816932 4.306990 3.974990 4.781502 33 H 4.116676 4.454799 3.602487 5.440094 5.705757 34 H 2.947736 4.203444 4.621987 4.235554 5.205873 35 H 4.576282 3.789919 4.033931 5.595043 4.953522 36 H 3.408767 2.925983 5.315682 4.184007 3.783161 37 H 4.576612 4.561114 4.305968 5.529268 5.512027 38 H 3.955101 2.860494 4.879438 5.003716 4.168719 39 H 3.341532 1.079702 6.513712 3.859485 2.144237 40 H 2.146749 3.858638 8.628194 1.078835 3.401845 41 H 3.827764 2.159725 8.836313 3.390153 1.079579 42 H 3.338567 4.695097 7.039648 4.004494 5.209795 43 H 7.534276 8.247856 2.209277 8.878443 9.507493 44 H 5.391122 4.667169 8.066129 5.860344 5.182489 45 H 9.208027 9.454476 2.733926 10.574716 10.798295 46 H 7.300191 6.520027 2.654667 8.544034 7.873796 47 H 11.200714 11.071931 4.642849 12.562496 12.449388 48 H 9.714041 8.717884 4.613319 10.928710 10.035514 21 22 23 24 25 21 C 0.000000 22 C 6.780095 0.000000 23 C 4.763979 8.794384 0.000000 24 C 7.858179 2.533829 9.730140 0.000000 25 C 2.084628 7.647262 5.212984 8.084784 0.000000 26 C 8.895660 3.025002 11.030051 1.398391 9.196054 27 C 8.066056 3.762970 9.672756 1.398284 7.950596 28 C 9.966130 4.404186 12.122342 2.416913 10.061500 29 C 9.230779 4.943140 10.896664 2.417043 8.933013 30 C 10.122756 5.206370 12.067072 2.792797 9.945993 31 C 11.372015 6.610489 13.330297 4.220174 11.050914 32 H 4.770425 4.224592 4.818687 5.677297 5.910390 33 H 3.242502 3.771817 6.090672 4.619547 3.878450 34 H 2.644472 4.386078 5.191214 5.900077 4.125554 35 H 6.310469 4.835779 5.722328 4.811740 6.488001 36 H 5.977380 5.788439 4.311988 6.337321 6.423303 37 H 6.866159 4.695459 5.916381 5.335301 7.509559 38 H 3.744426 5.584048 5.055235 5.570285 3.224978 39 H 4.676768 7.180638 3.364803 7.310457 4.234084 40 H 4.580534 8.491110 2.155725 9.946782 5.813370 41 H 5.645696 9.351484 2.135851 9.736992 5.298053 42 H 1.077179 6.805405 4.890731 8.200837 3.141130 43 H 7.495803 1.076214 9.760866 2.939880 8.430471 44 H 3.125128 8.496616 5.740619 8.696101 1.076922 45 H 9.011369 2.729072 11.279730 2.155586 9.531954 46 H 7.465896 4.019542 8.764699 2.137950 7.245653 47 H 10.812091 5.065275 13.112412 3.397099 10.965817 48 H 9.583963 5.880748 11.042211 3.397309 9.067882 26 27 28 29 30 26 C 0.000000 27 C 2.408519 0.000000 28 C 1.381248 2.781807 0.000000 29 C 2.781269 1.382111 2.419710 0.000000 30 C 2.405203 2.405345 1.398555 1.397400 0.000000 31 C 3.709614 3.711060 2.447261 2.448156 1.427378 32 H 6.800969 6.111781 8.060182 7.485680 8.364499 33 H 5.684674 4.935857 6.782479 6.166410 6.994921 34 H 6.905707 6.393462 8.135130 7.703967 8.492331 35 H 6.155420 4.567376 7.079646 5.746077 6.909047 36 H 7.641697 6.262242 8.679938 7.488543 8.617567 37 H 6.509984 5.477915 7.585273 6.716365 7.679742 38 H 6.878513 5.241841 7.733423 6.315654 7.492603 39 H 8.691921 6.902562 9.567932 7.970073 9.251559 40 H 11.115133 10.188887 12.341832 11.511531 12.528680 41 H 11.112899 9.373892 12.033186 10.441219 11.732217 42 H 9.172623 8.566246 10.323442 9.787163 10.607980 43 H 2.918231 4.306195 4.251120 5.305740 5.287656 44 H 9.810174 8.420492 10.573150 9.292957 10.339765 45 H 1.080947 3.393224 2.126489 3.862141 3.379669 46 H 3.381808 1.079831 3.861521 2.143289 3.389221 47 H 2.141334 3.862109 1.080323 3.397355 2.150283 48 H 3.861675 2.142061 3.397504 1.080424 2.149118 31 32 33 34 35 31 C 0.000000 32 H 9.761179 0.000000 33 H 8.310415 3.326611 0.000000 34 H 9.860038 2.569525 1.773752 0.000000 35 H 8.144610 3.051607 4.221826 4.677286 0.000000 36 H 9.885781 2.507682 4.711287 4.520800 1.771418 37 H 8.977982 2.481703 4.887649 4.824467 1.768631 38 H 8.661186 4.021570 2.530906 3.477179 3.441529 39 H 10.395685 4.260672 4.486830 4.652199 3.443514 40 H 13.880481 4.514283 6.118337 4.702377 6.481059 41 H 12.868267 5.748857 6.554754 6.208401 5.498127 42 H 11.904098 4.686858 3.636756 2.543207 6.701984 43 H 6.621755 5.159295 4.589560 5.147012 5.893743 44 H 11.355804 6.844786 4.764739 5.173429 7.098005 45 H 4.571694 6.838845 5.868024 6.893421 6.637375 46 H 4.588437 5.533695 4.471864 5.918492 3.687758 47 H 2.665333 8.940381 7.657970 8.959212 8.104156 48 H 2.666963 8.006624 6.669997 8.255188 5.947944 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923723 4.785407 0.000000 39 H 3.030711 4.588800 2.400674 0.000000 40 H 5.012676 6.203804 5.973676 4.938237 0.000000 41 H 4.424925 6.191258 4.726427 2.496969 4.284237 42 H 6.213217 6.991070 4.555324 5.339560 4.216891 43 H 6.831235 5.669311 6.559050 8.232549 9.327652 44 H 7.099372 8.264075 3.743505 4.594184 6.582264 45 H 7.975101 6.751332 7.385688 9.197339 11.158060 46 H 5.407695 4.834077 4.361664 5.890221 9.428248 47 H 9.673674 8.510736 8.750665 10.620861 13.245311 48 H 7.710767 7.101364 6.423499 7.945850 11.846190 41 42 43 44 45 41 H 0.000000 42 H 6.130165 0.000000 43 H 10.390200 7.451862 0.000000 44 H 5.497920 4.153374 9.283272 0.000000 45 H 11.556090 9.167707 2.260227 10.223954 0.000000 46 H 8.356473 8.027147 4.769053 7.688137 4.279918 47 H 13.081517 11.124280 4.703253 11.485316 2.451354 48 H 10.378702 10.227677 6.322890 9.316758 4.942523 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892333 0.0624083 0.0604972 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2444516024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2046198376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 0.000010 0.000010 Rot= 1.000000 0.000004 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1454 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002929 -0.000005172 0.000002289 2 9 0.000000504 -0.000004175 -0.000000916 3 9 0.000003036 -0.000000069 -0.000000684 4 8 -0.000003204 -0.000000954 0.000004626 5 7 0.000002174 -0.000004871 0.000004626 6 7 -0.000002471 -0.000000091 -0.000002448 7 7 -0.000001802 0.000000258 0.000004118 8 7 -0.000005528 -0.000007244 0.000004044 9 7 0.000001670 0.000006342 -0.000000126 10 6 0.000002899 0.000004272 -0.000005284 11 6 0.000000555 -0.000003102 0.000000611 12 6 -0.000002235 -0.000001961 -0.000002115 13 6 -0.000000776 -0.000001481 0.000005400 14 6 0.000001507 0.000001311 -0.000003699 15 6 -0.000000975 0.000000405 -0.000006953 16 6 0.000000437 -0.000002537 -0.000004337 17 6 -0.000003162 0.000001558 -0.000003878 18 6 0.000003332 -0.000002514 0.000000560 19 6 0.000001854 -0.000001896 -0.000001175 20 6 0.000003124 0.000002442 -0.000000723 21 6 -0.000002813 0.000002533 0.000006085 22 6 -0.000001570 -0.000000168 -0.000003132 23 6 -0.000005018 -0.000001509 -0.000000925 24 6 -0.000000458 0.000000830 0.000000786 25 6 0.000003251 0.000001735 0.000003466 26 6 -0.000001159 -0.000000650 0.000001109 27 6 0.000000880 0.000002932 -0.000000390 28 6 0.000003464 0.000002052 -0.000000123 29 6 -0.000001499 0.000004347 -0.000001537 30 6 -0.000000284 0.000003243 0.000000138 31 6 -0.000002902 0.000003371 0.000005142 32 1 0.000000260 -0.000000909 -0.000003731 33 1 -0.000001437 -0.000000473 0.000002049 34 1 0.000000840 -0.000004368 0.000001074 35 1 0.000001416 0.000002115 -0.000003283 36 1 0.000001692 0.000001588 -0.000003428 37 1 0.000001226 0.000000679 -0.000004666 38 1 0.000000819 0.000001755 0.000002309 39 1 -0.000000092 0.000002520 0.000000314 40 1 -0.000000339 -0.000003479 -0.000002057 41 1 0.000000564 0.000002467 -0.000000885 42 1 0.000000796 -0.000005748 0.000002736 43 1 0.000000048 -0.000003703 -0.000001074 44 1 -0.000001522 0.000000176 0.000006159 45 1 0.000000294 -0.000001113 -0.000001655 46 1 0.000000327 0.000003227 -0.000000045 47 1 -0.000000577 0.000000751 0.000000164 48 1 -0.000000073 0.000005279 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007244 RMS 0.000002774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005273 RMS 0.000000943 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.00D-09 DEPred=-3.89D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.57D-04 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00142 0.00233 0.00383 0.00577 0.00688 Eigenvalues --- 0.00884 0.01133 0.01303 0.01365 0.01584 Eigenvalues --- 0.01823 0.01852 0.01888 0.02060 0.02107 Eigenvalues --- 0.02117 0.02179 0.02187 0.02211 0.02225 Eigenvalues --- 0.02226 0.02231 0.02249 0.02255 0.02260 Eigenvalues --- 0.02286 0.02295 0.02316 0.02319 0.02332 Eigenvalues --- 0.02429 0.02457 0.02541 0.02970 0.03762 Eigenvalues --- 0.04157 0.04494 0.04925 0.05214 0.05560 Eigenvalues --- 0.05653 0.05681 0.05766 0.05973 0.06368 Eigenvalues --- 0.07073 0.07424 0.08216 0.09287 0.12829 Eigenvalues --- 0.15295 0.15719 0.15967 0.15993 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16011 Eigenvalues --- 0.16030 0.16060 0.16242 0.16687 0.17145 Eigenvalues --- 0.18662 0.19130 0.20170 0.22042 0.22427 Eigenvalues --- 0.22573 0.23195 0.23646 0.24048 0.24248 Eigenvalues --- 0.24502 0.24755 0.24923 0.24991 0.25053 Eigenvalues --- 0.25121 0.25270 0.25575 0.25638 0.27359 Eigenvalues --- 0.28670 0.29107 0.29828 0.30225 0.31194 Eigenvalues --- 0.32414 0.32910 0.33594 0.34448 0.34967 Eigenvalues --- 0.34986 0.35004 0.35284 0.35490 0.35877 Eigenvalues --- 0.35933 0.35976 0.36010 0.36027 0.36054 Eigenvalues --- 0.36148 0.36232 0.36384 0.36488 0.36548 Eigenvalues --- 0.37901 0.40121 0.41390 0.42145 0.42891 Eigenvalues --- 0.43604 0.44647 0.45414 0.46215 0.46818 Eigenvalues --- 0.47235 0.47846 0.48054 0.48273 0.48322 Eigenvalues --- 0.48756 0.49625 0.49741 0.51835 0.52981 Eigenvalues --- 0.53534 0.54217 0.55432 0.56930 0.60698 Eigenvalues --- 0.62767 0.66190 1.29012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.01733975D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26329 -0.13511 -0.12818 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29749 0.00000 -0.00001 0.00002 0.00001 3.29750 R2 3.23478 -0.00000 0.00001 -0.00000 0.00000 3.23479 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52963 -0.00000 -0.00001 -0.00000 -0.00001 2.52962 R5 2.65442 -0.00001 -0.00000 -0.00001 -0.00001 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72924 -0.00000 -0.00001 -0.00000 -0.00001 2.72923 R9 2.53222 0.00000 0.00001 0.00000 0.00001 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59864 0.00000 -0.00000 0.00001 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49338 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00001 0.00000 2.55409 R15 2.19048 0.00000 -0.00000 0.00000 0.00000 2.19048 R16 2.93647 0.00000 0.00000 0.00001 0.00001 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88441 0.00000 0.00000 0.00001 0.00001 2.88442 R19 2.88379 0.00000 0.00001 -0.00000 0.00001 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63066 0.00000 -0.00000 0.00001 0.00000 2.63067 R26 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00001 0.00000 -0.00000 2.60808 R30 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77138 -0.00000 0.00000 -0.00000 0.00000 2.77138 R34 2.61437 -0.00000 0.00001 -0.00000 0.00001 2.61438 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 -0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64237 0.00000 0.00000 0.00000 0.00001 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61018 0.00000 -0.00000 0.00000 0.00000 2.61018 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64289 -0.00000 0.00000 -0.00000 0.00000 2.64289 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04171 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00001 2.69735 A1 1.55884 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86653 0.00000 -0.00000 0.00000 0.00000 1.86653 A3 2.09242 -0.00000 -0.00000 -0.00001 -0.00001 2.09241 A4 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26966 0.00000 -0.00000 0.00001 0.00001 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78933 0.00000 0.00000 0.00000 0.00001 1.78934 A8 1.79071 0.00000 0.00001 0.00000 0.00001 1.79072 A9 1.87177 -0.00000 0.00001 -0.00000 0.00001 1.87177 A10 1.89735 -0.00000 0.00001 -0.00000 0.00001 1.89736 A11 1.93019 0.00000 -0.00000 0.00001 0.00001 1.93019 A12 1.92127 -0.00000 -0.00001 0.00000 -0.00001 1.92126 A13 1.91057 -0.00000 -0.00000 0.00000 -0.00000 1.91057 A14 1.93176 -0.00000 -0.00000 -0.00001 -0.00001 1.93175 A15 1.93702 0.00000 -0.00000 0.00000 0.00000 1.93702 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85424 A18 1.92206 -0.00000 0.00000 -0.00001 -0.00001 1.92205 A19 1.91645 0.00000 -0.00000 0.00001 0.00000 1.91645 A20 1.88542 0.00000 -0.00000 0.00001 0.00001 1.88542 A21 1.92943 -0.00000 0.00000 -0.00001 -0.00000 1.92942 A22 1.90282 -0.00000 0.00001 -0.00001 -0.00001 1.90282 A23 1.88143 0.00000 0.00000 0.00001 0.00001 1.88145 A24 1.88809 0.00000 -0.00000 0.00001 0.00001 1.88810 A25 1.95360 -0.00000 -0.00001 -0.00000 -0.00001 1.95359 A26 1.90798 -0.00000 0.00000 -0.00000 0.00000 1.90798 A27 2.13993 0.00000 -0.00000 0.00001 0.00001 2.13993 A28 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91323 0.00000 -0.00001 0.00000 -0.00000 1.91323 A31 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00001 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98656 -0.00000 0.00000 -0.00000 -0.00000 1.98656 A37 2.11857 0.00000 0.00000 0.00001 0.00001 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00001 -0.00000 0.00000 2.04787 A41 2.16016 0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05696 -0.00000 -0.00001 -0.00000 -0.00001 2.05695 A44 2.09718 -0.00000 0.00001 -0.00000 0.00000 2.09719 A45 1.99954 -0.00000 0.00000 -0.00000 0.00000 1.99954 A46 2.07281 0.00000 -0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00001 2.04459 A49 2.11425 0.00000 0.00000 0.00000 0.00001 2.11426 A50 2.12435 -0.00000 -0.00001 -0.00000 -0.00001 2.12434 A51 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92730 -0.00000 -0.00000 -0.00000 -0.00000 1.92730 A55 2.14067 -0.00000 0.00001 -0.00001 -0.00000 2.14067 A56 2.21520 0.00000 -0.00001 0.00001 0.00001 2.21521 A57 1.92455 0.00000 -0.00000 0.00001 0.00000 1.92455 A58 2.10865 -0.00000 0.00001 -0.00001 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00001 0.00000 0.00001 2.08425 A62 2.13108 -0.00000 -0.00000 -0.00000 -0.00001 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07529 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00001 2.00535 A67 2.12276 0.00000 -0.00000 0.00000 -0.00000 2.12276 A68 2.15505 0.00000 0.00001 0.00000 0.00001 2.15506 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 -0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07617 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10761 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00001 -0.00000 0.00000 2.10409 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09049 A78 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 0.00000 2.09203 A82 2.09424 -0.00000 -0.00000 -0.00001 -0.00001 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14085 0.00000 -0.00001 0.00006 0.00005 3.14090 A85 3.14170 0.00000 0.00001 -0.00001 -0.00001 3.14170 D1 0.00543 0.00000 -0.00000 0.00003 0.00003 0.00546 D2 -3.12735 0.00000 -0.00001 0.00002 0.00001 -3.12734 D3 -0.00506 -0.00000 0.00000 -0.00004 -0.00003 -0.00509 D4 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D5 -2.87265 0.00000 0.00003 0.00005 0.00008 -2.87257 D6 -0.79585 0.00000 0.00003 0.00005 0.00008 -0.79577 D7 1.32834 0.00000 0.00003 0.00005 0.00008 1.32842 D8 3.02562 -0.00000 -0.00004 -0.00002 -0.00007 3.02555 D9 0.01563 -0.00000 0.00002 -0.00003 -0.00001 0.01562 D10 -1.01564 -0.00000 0.00000 -0.00002 -0.00001 -1.01565 D11 1.05773 0.00000 0.00001 -0.00001 -0.00001 1.05773 D12 3.12716 -0.00000 0.00002 -0.00002 -0.00000 3.12716 D13 1.96371 -0.00000 -0.00008 -0.00001 -0.00008 1.96362 D14 -2.24611 -0.00000 -0.00008 -0.00000 -0.00008 -2.24619 D15 -0.17668 -0.00000 -0.00007 -0.00001 -0.00007 -0.17676 D16 -0.02217 0.00000 -0.00003 0.00007 0.00004 -0.02213 D17 3.12396 -0.00000 0.00002 0.00000 0.00003 3.12398 D18 -3.01460 0.00000 0.00005 0.00006 0.00011 -3.01449 D19 0.13153 0.00000 0.00010 -0.00001 0.00009 0.13162 D20 -0.00415 -0.00000 -0.00000 -0.00001 -0.00002 -0.00417 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00010 -0.00000 0.00001 -0.00002 -0.00001 0.00009 D23 -3.13660 -0.00000 0.00001 -0.00000 0.00000 -3.13659 D24 -0.00454 -0.00000 -0.00001 -0.00002 -0.00003 -0.00457 D25 3.13142 0.00000 -0.00001 0.00002 0.00001 3.13144 D26 0.01790 -0.00000 0.00002 -0.00008 -0.00006 0.01784 D27 -3.12847 -0.00000 -0.00003 -0.00000 -0.00004 -3.12851 D28 -0.00817 0.00000 -0.00001 0.00006 0.00005 -0.00812 D29 3.13917 0.00000 -0.00001 0.00002 0.00001 3.13918 D30 -0.90847 0.00000 0.00003 0.00003 0.00006 -0.90841 D31 1.24175 -0.00000 0.00003 0.00002 0.00005 1.24181 D32 -2.99098 -0.00000 0.00003 0.00003 0.00006 -2.99092 D33 -2.96979 0.00000 0.00002 0.00004 0.00005 -2.96974 D34 -0.81957 -0.00000 0.00002 0.00002 0.00004 -0.81953 D35 1.23088 0.00000 0.00002 0.00003 0.00005 1.23093 D36 1.18628 0.00000 0.00003 0.00004 0.00007 1.18635 D37 -2.94668 0.00000 0.00004 0.00003 0.00006 -2.94662 D38 -0.89623 0.00000 0.00003 0.00004 0.00007 -0.89616 D39 1.28861 -0.00000 -0.00001 0.00000 -0.00001 1.28860 D40 -0.79369 0.00000 -0.00002 0.00001 -0.00001 -0.79370 D41 -2.89689 0.00000 -0.00002 0.00001 -0.00001 -2.89690 D42 -2.94910 -0.00000 -0.00000 -0.00000 -0.00000 -2.94910 D43 1.25179 0.00000 -0.00001 0.00001 -0.00000 1.25179 D44 -0.85142 0.00000 -0.00001 0.00001 -0.00000 -0.85142 D45 -0.83462 -0.00000 -0.00002 -0.00000 -0.00002 -0.83464 D46 -2.91692 -0.00000 -0.00002 0.00001 -0.00002 -2.91693 D47 1.26306 -0.00000 -0.00002 0.00001 -0.00001 1.26305 D48 -3.03387 -0.00000 -0.00000 -0.00007 -0.00007 -3.03394 D49 0.10973 -0.00000 -0.00001 -0.00007 -0.00008 0.10965 D50 1.19072 -0.00000 -0.00001 -0.00007 -0.00009 1.19063 D51 -1.94887 -0.00000 -0.00001 -0.00008 -0.00009 -1.94896 D52 -0.93008 -0.00000 0.00001 -0.00007 -0.00007 -0.93015 D53 2.21352 -0.00000 0.00000 -0.00008 -0.00007 2.21344 D54 1.12829 0.00000 0.00004 0.00003 0.00006 1.12835 D55 -0.97017 0.00000 0.00004 0.00002 0.00006 -0.97011 D56 -3.06625 0.00000 0.00004 0.00002 0.00007 -3.06619 D57 -1.03604 0.00000 0.00004 0.00004 0.00007 -1.03597 D58 -3.13450 0.00000 0.00004 0.00003 0.00007 -3.13443 D59 1.05260 0.00000 0.00004 0.00003 0.00007 1.05268 D60 -3.11008 0.00000 0.00004 0.00003 0.00007 -3.11001 D61 1.07465 -0.00000 0.00004 0.00002 0.00006 1.07471 D62 -1.02143 -0.00000 0.00004 0.00002 0.00007 -1.02136 D63 1.85362 -0.00000 0.00008 -0.00005 0.00002 1.85364 D64 -1.27815 -0.00000 0.00007 -0.00007 0.00000 -1.27815 D65 -2.27085 0.00000 0.00008 -0.00006 0.00002 -2.27083 D66 0.88056 -0.00000 0.00007 -0.00008 -0.00000 0.88056 D67 -0.17792 0.00000 0.00008 -0.00005 0.00002 -0.17790 D68 2.97349 0.00000 0.00007 -0.00007 -0.00000 2.97349 D69 0.00664 -0.00000 -0.00001 -0.00000 -0.00001 0.00664 D70 3.14033 -0.00000 -0.00000 -0.00001 -0.00001 3.14032 D71 -3.13687 -0.00000 -0.00000 0.00000 -0.00000 -3.13687 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14082 0.00000 -0.00000 0.00001 0.00001 3.14083 D74 0.00616 0.00000 -0.00001 0.00001 0.00000 0.00616 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 -0.00001 0.00001 -0.00000 -3.13355 D77 3.13659 0.00000 0.00000 -0.00000 0.00000 3.13660 D78 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00173 D79 0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 -0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14098 0.00000 -0.00000 0.00001 0.00000 -3.14098 D83 3.13567 -0.00000 0.00001 -0.00000 0.00000 3.13567 D84 -0.00648 0.00000 0.00000 0.00000 0.00001 -0.00647 D85 0.00397 0.00000 -0.00001 0.00004 0.00003 0.00400 D86 -3.13614 0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D87 3.14022 0.00000 -0.00001 0.00002 0.00002 3.14023 D88 0.00010 -0.00000 -0.00000 -0.00001 -0.00002 0.00008 D89 -3.03717 -0.00000 0.00001 -0.00002 -0.00000 -3.03717 D90 0.10463 -0.00000 0.00002 -0.00002 -0.00000 0.10463 D91 0.10998 0.00000 0.00001 -0.00000 0.00001 0.10999 D92 -3.03141 0.00000 0.00002 -0.00001 0.00001 -3.03140 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00344 -0.00000 -0.00000 -0.00000 -0.00000 -0.00344 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D99 -0.00119 -0.00000 0.00000 -0.00001 -0.00000 -0.00119 D100 3.14053 -0.00000 0.00000 -0.00001 -0.00000 3.14053 D101 -3.13774 -0.00000 0.00001 -0.00001 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00001 -0.00001 -0.00000 0.01226 D103 0.00365 0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13865 0.00000 -0.00001 0.00001 0.00000 3.13865 D106 -0.00073 0.00000 -0.00000 0.00001 0.00000 -0.00073 D107 -0.00274 0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 0.00000 -0.00000 0.00000 -0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D116 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D120 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D123 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.251390D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735915 -1.589801 2.604794 2 9 0 -3.553183 -0.922536 1.742782 3 9 0 -6.929485 -0.949095 -1.488770 4 8 0 -0.781922 0.296146 -1.225553 5 7 0 -2.162940 1.985899 0.796554 6 7 0 1.557649 -1.052128 0.242963 7 7 0 -1.952414 2.722325 -0.314998 8 7 0 -3.769949 3.465109 0.788742 9 7 0 8.637534 0.813796 -1.740302 10 6 0 -1.499918 -0.193402 -0.121983 11 6 0 -0.867511 -1.557402 0.270741 12 6 0 -1.361965 0.809635 1.042903 13 6 0 -2.968102 -0.399158 -0.485172 14 6 0 -0.773088 -2.484179 -0.937962 15 6 0 0.486258 -1.378430 0.890768 16 6 0 -3.928659 -0.756566 0.453170 17 6 0 -3.409650 -0.235998 -1.795259 18 6 0 2.649073 -0.943763 1.072464 19 6 0 -5.261906 -0.947274 0.151734 20 6 0 -4.738718 -0.418106 -2.151153 21 6 0 -3.256284 2.432470 1.429615 22 6 0 2.388536 -1.197951 2.391557 23 6 0 -5.642534 -0.770667 -1.166567 24 6 0 3.943388 -0.573167 0.490935 25 6 0 -2.941039 3.596687 -0.270656 26 6 0 5.117467 -0.564239 1.250512 27 6 0 4.009605 -0.218065 -0.859890 28 6 0 6.324757 -0.207226 0.682323 29 6 0 5.212683 0.139748 -1.438506 30 6 0 6.379291 0.147903 -0.669293 31 6 0 7.625289 0.515492 -1.260705 32 1 0 -1.527389 -1.994830 1.021232 33 1 0 -0.315880 1.101866 1.117436 34 1 0 -1.683359 0.381070 1.987295 35 1 0 -0.090148 -2.060922 -1.669919 36 1 0 -1.751077 -2.613750 -1.398582 37 1 0 -0.399900 -3.460473 -0.633882 38 1 0 -1.005553 1.237503 -1.313871 39 1 0 -2.679816 0.034273 -2.543625 40 1 0 -5.973239 -1.219339 0.915851 41 1 0 -5.075265 -0.290709 -3.168994 42 1 0 -3.626968 1.983818 2.336047 43 1 0 3.062502 -1.175460 3.230307 44 1 0 -3.059474 4.354002 -1.027100 45 1 0 5.093018 -0.845698 2.293884 46 1 0 3.100949 -0.226645 -1.443246 47 1 0 7.228186 -0.204245 1.274695 48 1 0 5.256831 0.414296 -2.482532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425457 0.000000 3 F 8.713559 4.673654 0.000000 4 O 4.531245 4.239821 6.277932 0.000000 5 N 4.945575 3.359630 6.046225 2.975128 0.000000 6 N 2.557848 5.327931 8.662618 3.073756 4.835168 7 N 5.860608 4.481286 6.295101 2.843502 1.349886 8 N 7.010917 4.495398 5.886843 4.798751 2.184171 9 N 9.332349 12.796887 15.668540 9.447703 11.156151 10 C 3.792649 2.867905 5.649723 1.404650 2.456147 11 C 2.831930 3.127745 6.341406 2.383665 3.809146 12 C 3.549352 2.879528 6.363943 2.397084 1.444245 13 C 4.968426 2.362207 4.123372 2.410600 2.824819 14 C 3.953241 4.165819 6.368760 2.795173 4.992176 15 C 1.744961 4.153415 7.799986 2.981829 4.283204 16 C 5.204038 1.353376 3.579546 3.718637 3.279754 17 C 6.195075 3.606892 3.604397 2.740930 3.634365 18 C 2.534872 6.238410 9.915075 4.311610 5.640435 19 C 6.511851 2.334905 2.339246 4.849048 4.315424 20 C 7.345986 4.101545 2.349502 4.125909 4.593784 21 C 5.787690 3.382645 5.783110 4.211444 1.339998 22 C 1.711775 5.983376 10.096750 5.036627 5.779002 23 C 7.455116 3.585075 1.338616 4.976657 4.853872 24 C 3.973642 7.608401 11.058025 5.102019 6.627930 25 C 6.977668 4.985180 6.168925 4.057978 2.083030 26 C 4.699346 8.692000 12.360453 6.455536 7.727457 27 C 4.960115 8.029068 10.981511 4.832893 6.760294 28 C 6.069808 9.960419 13.451355 7.375518 8.767203 29 C 6.275433 9.385597 12.190994 6.000425 7.924870 30 C 6.751811 10.277061 13.379030 7.184314 8.859833 31 C 8.175440 11.663923 14.630053 8.410146 10.109591 32 H 2.791820 2.402975 6.047835 3.294288 4.037401 33 H 3.250165 3.869030 7.398548 2.521106 2.072706 34 H 3.180962 2.292470 6.432278 3.337992 2.055076 35 H 4.379213 4.993502 6.931486 2.496354 5.172689 36 H 4.822926 3.996994 5.440140 3.071920 5.113220 37 H 3.908773 4.693916 7.047931 3.822068 5.900629 38 H 5.136369 4.527616 6.317022 0.971578 2.520621 39 H 6.388353 4.477894 4.487696 2.325488 3.902922 40 H 6.928384 2.574602 2.601853 5.816534 4.980578 41 H 8.294219 5.180876 2.587423 4.749121 5.421268 42 H 5.646035 2.967204 5.842757 4.860814 2.124481 43 H 2.444576 6.785572 11.052634 6.066293 6.574388 44 H 7.932492 5.979787 6.581258 4.657556 3.120481 45 H 4.431106 8.664087 12.603957 6.942994 7.931511 46 H 4.882439 7.410298 10.056521 3.923951 6.133562 47 H 6.770414 10.815404 14.444071 8.406156 9.654977 48 H 7.094785 9.861884 12.302548 6.169320 8.262890 6 7 8 9 10 6 N 0.000000 7 N 5.184434 0.000000 8 N 7.006183 2.252421 0.000000 9 N 7.585499 10.854538 12.937201 0.000000 10 C 3.196766 2.956936 4.400813 10.315103 0.000000 11 C 2.477393 4.453781 5.823923 10.000639 1.553920 12 C 3.553901 2.418865 3.593678 10.379607 1.543396 13 C 4.630223 3.286979 4.147092 11.736158 1.526370 14 C 2.979545 5.374623 6.881621 10.004009 2.538063 15 C 1.293833 4.921096 6.448688 8.841476 2.524847 16 C 5.498283 4.074102 4.237963 12.852493 2.558659 17 C 5.430882 3.614746 4.528252 12.092963 2.539439 18 C 1.375144 6.044744 7.792464 6.845607 4.382222 19 C 6.820971 4.963520 4.701152 14.137737 3.846531 20 C 6.765945 4.582277 4.965970 13.439141 3.828558 21 C 6.060075 2.197218 1.319437 12.414966 3.519585 22 C 2.308266 6.444987 7.889238 7.756892 4.737834 23 C 7.342250 5.152004 5.027087 14.379154 4.311109 24 C 2.445945 6.802226 8.711598 5.379321 5.490854 25 C 6.489490 1.320551 1.351565 11.998654 4.057549 26 C 3.731688 7.952077 9.769085 4.820252 6.768385 27 C 2.814966 6.669968 8.763859 4.822613 5.558773 28 C 4.861298 8.836769 10.742461 3.501505 7.865917 29 C 4.196091 7.698739 9.833938 3.503574 6.848593 30 C 5.051783 8.727570 10.776678 2.586530 7.905566 31 C 6.444742 9.874050 11.947883 1.159155 9.223265 32 H 3.318411 4.921149 5.907120 10.901381 2.133738 33 H 2.985716 2.712194 4.198041 9.402834 2.148446 34 H 3.949795 3.294604 3.911736 10.981943 2.193791 35 H 2.718827 5.308794 7.079758 9.189201 2.805564 36 H 4.010112 5.448705 6.768512 10.944774 2.747886 37 H 3.225055 6.382710 7.832291 10.058268 3.485088 38 H 3.773082 2.024596 4.126147 9.661807 1.926780 39 H 5.186661 3.566724 4.905476 11.372573 2.703396 40 H 7.562738 5.763569 5.178291 14.988778 4.705342 41 H 7.497783 5.193829 5.610141 13.831195 4.698601 42 H 6.362249 3.221422 2.146816 12.977041 3.912356 43 H 3.347240 7.274015 8.612695 7.729495 5.746126 44 H 7.221989 2.096436 2.142939 12.241802 4.891864 45 H 4.092399 8.317161 9.969990 5.620692 7.051859 46 H 2.430329 5.958679 8.112956 5.641324 4.786943 47 H 5.825665 9.766031 11.604279 3.480357 8.839153 48 H 4.823139 7.873908 10.074297 3.484201 7.182977 11 12 13 14 15 11 C 0.000000 12 C 2.538422 0.000000 13 C 2.515037 2.525048 0.000000 14 C 1.526038 3.888421 3.061114 0.000000 15 C 1.499719 2.868223 3.845099 2.480501 0.000000 16 C 3.169423 3.064097 1.389567 3.857140 4.479922 17 C 3.532271 3.652606 1.392090 3.569417 4.868059 18 C 3.658644 4.377637 5.854526 4.257449 2.213530 19 C 4.438144 4.369262 2.442871 4.868163 5.811494 20 C 4.706358 4.807474 2.431242 4.633219 6.121756 21 C 4.792526 2.524199 3.430390 5.995425 5.368420 22 C 3.902423 4.462682 6.132471 4.768222 2.429732 23 C 5.048331 5.069752 2.784764 5.167194 6.493389 24 C 4.915482 5.510316 6.982246 5.285722 3.572123 25 C 5.581869 3.462162 4.001690 6.490165 6.151997 26 C 6.145428 6.626739 8.271412 6.570709 4.715974 27 C 5.182510 5.790557 6.990107 5.292968 4.101856 28 C 7.329468 7.762070 9.367877 7.628187 5.958460 29 C 6.539924 7.059188 8.253757 6.554768 5.483564 30 C 7.503857 7.955913 9.365197 7.626045 6.284212 31 C 8.875239 9.282449 10.661049 8.923840 7.692954 32 H 1.090880 2.809424 2.625086 2.155661 2.109916 33 H 2.844801 1.088691 3.443211 4.158535 2.616615 34 H 2.714745 1.085743 2.893512 4.194684 3.000909 35 H 2.150346 4.149340 3.528130 1.086882 2.712040 36 H 2.164070 4.222775 2.686985 1.088771 3.431153 37 H 2.158398 4.687324 3.998678 1.088524 2.728505 38 H 3.215827 2.421670 2.686447 3.747835 3.732163 39 H 3.706553 3.898860 2.123253 3.543497 4.880043 40 H 5.157412 5.039516 3.415613 5.663745 6.461504 41 H 5.580455 5.721838 3.413913 5.319544 6.971036 42 H 4.941693 2.860273 3.751260 6.231112 5.505649 43 H 4.934563 5.319892 7.125701 5.813687 3.485924 44 H 6.436909 4.441732 4.784827 7.210841 7.007940 45 H 6.334630 6.780257 8.538396 6.894972 4.845077 46 H 4.522980 5.212717 6.146629 4.512198 3.689287 47 H 8.269176 8.652882 10.348884 8.608968 6.854174 48 H 6.998263 7.509557 8.502981 6.866351 6.111578 16 17 18 19 20 16 C 0.000000 17 C 2.365544 0.000000 18 C 6.609472 6.740393 0.000000 19 C 1.380138 2.779847 7.964380 0.000000 20 C 2.748318 1.387892 8.077591 2.420131 0.000000 21 C 3.402276 4.188563 6.811736 4.132574 4.810956 22 C 6.622621 7.216214 1.368393 7.975519 8.487763 23 C 2.358202 2.380524 8.590342 1.383469 1.382242 24 C 7.874274 7.707629 1.466550 9.219136 9.076544 25 C 4.522182 4.151324 7.325913 5.119806 4.783982 26 C 9.083233 9.060695 2.503738 10.444396 10.427706 27 C 8.064127 7.478007 2.472180 9.355001 8.845368 28 C 10.270678 10.044797 3.768999 11.622391 11.422502 29 C 9.377950 8.637887 3.748474 10.650235 9.992470 30 C 10.408257 9.860961 4.259105 11.721389 11.230601 31 C 11.749435 11.073408 5.686460 13.046627 12.431137 32 H 2.760814 3.816939 4.306994 3.974924 4.781498 33 H 4.116696 4.454783 3.602439 5.440104 5.705742 34 H 2.947733 4.203400 4.621912 4.235538 5.205829 35 H 4.576354 3.790139 4.033862 5.595151 4.953750 36 H 3.408810 2.926076 5.315660 4.184083 3.783281 37 H 4.576564 4.561210 4.306005 5.529238 5.512119 38 H 3.955160 2.860529 4.879427 5.003778 4.168765 39 H 3.341529 1.079702 6.513810 3.859480 2.144238 40 H 2.146751 3.858635 8.628136 1.078836 3.401842 41 H 3.827767 2.159725 8.836393 3.390154 1.079580 42 H 3.338554 4.694944 7.039606 4.004441 5.209625 43 H 7.534208 8.247888 2.209275 8.878370 9.507510 44 H 5.391159 4.666990 8.066101 5.860366 5.182314 45 H 9.207976 9.454533 2.733926 10.574667 10.798344 46 H 7.300178 6.520115 2.654665 8.544040 7.873892 47 H 11.200676 11.072000 4.642850 12.562465 12.449457 48 H 9.714036 8.717978 4.613320 10.928727 10.035622 21 22 23 24 25 21 C 0.000000 22 C 6.780065 0.000000 23 C 4.763869 8.794368 0.000000 24 C 7.858133 2.533829 9.730171 0.000000 25 C 2.084634 7.647241 5.212918 8.084741 0.000000 26 C 8.895619 3.025002 11.030073 1.398391 9.196019 27 C 8.065997 3.762971 9.672808 1.398288 7.950534 28 C 9.966082 4.404186 12.122373 2.416911 10.061456 29 C 9.230714 4.943140 10.896722 2.417043 8.932943 30 C 10.122695 5.206367 12.067118 2.792793 9.945932 31 C 11.371950 6.610483 13.330349 4.220167 11.050848 32 H 4.770413 4.224603 4.818658 5.677301 5.910368 33 H 3.242520 3.771791 6.090673 4.619481 3.878452 34 H 2.644493 4.386008 5.191186 5.899996 4.125566 35 H 6.310475 4.835719 5.722509 4.811665 6.487993 36 H 5.977348 5.788440 4.312102 6.337286 6.423220 37 H 6.866129 4.695493 5.916420 5.335345 7.509516 38 H 3.744389 5.584037 5.055298 5.570267 3.224927 39 H 4.676570 7.180710 3.364805 7.310566 4.233843 40 H 4.580558 8.491021 2.155722 9.946737 5.813445 41 H 5.645494 9.351531 2.135853 9.737092 5.297842 42 H 1.077179 6.805367 4.890603 8.200787 3.141137 43 H 7.495779 1.076215 9.760841 2.939878 8.430458 44 H 3.125135 8.496600 5.740548 8.696063 1.076922 45 H 9.011337 2.729074 11.279736 2.155586 9.531932 46 H 7.465831 4.019538 8.764760 2.137951 7.245582 47 H 10.812047 5.065278 13.112438 3.397099 10.965780 48 H 9.583895 5.880749 11.042286 3.397311 9.067805 26 27 28 29 30 26 C 0.000000 27 C 2.408524 0.000000 28 C 1.381249 2.781811 0.000000 29 C 2.781273 1.382108 2.419715 0.000000 30 C 2.405202 2.405342 1.398556 1.397401 0.000000 31 C 3.709610 3.711055 2.447256 2.448156 1.427376 32 H 6.800975 6.111777 8.060185 7.485673 8.364494 33 H 5.684617 4.935773 6.782412 6.166321 6.994838 34 H 6.905627 6.393377 8.135046 7.703878 8.492241 35 H 6.155342 4.567302 7.079566 5.746000 6.908966 36 H 7.641668 6.262184 8.679898 7.488477 8.617509 37 H 6.510026 5.477958 7.585317 6.716405 7.679783 38 H 6.878496 5.241812 7.733401 6.315620 7.492571 39 H 8.692026 6.902681 9.568041 7.970192 9.251673 40 H 11.115075 10.188865 12.341783 11.511514 12.528648 41 H 11.112993 9.374012 12.033292 10.441348 11.732337 42 H 9.172574 8.566186 10.323386 9.787097 10.607915 43 H 2.918229 4.306196 4.251119 5.305739 5.287652 44 H 9.810146 8.420430 10.573113 9.292888 10.339709 45 H 1.080946 3.393228 2.126490 3.862145 3.379669 46 H 3.381811 1.079830 3.861523 2.143288 3.389220 47 H 2.141335 3.862112 1.080323 3.397359 2.150285 48 H 3.861680 2.142060 3.397509 1.080424 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310328 3.326640 0.000000 34 H 9.859944 2.569534 1.773753 0.000000 35 H 8.144528 3.051610 4.221792 4.677271 0.000000 36 H 9.885717 2.507708 4.711257 4.520808 1.771419 37 H 8.978021 2.481682 4.887649 4.824448 1.768633 38 H 8.661152 4.021567 2.530869 3.477153 3.441562 39 H 10.395800 4.260699 4.486794 4.652143 3.443775 40 H 13.880453 4.514208 6.118361 4.702379 6.481143 41 H 12.868395 5.748865 6.554730 6.208352 5.498388 42 H 11.904028 4.686855 3.636778 2.543234 6.701998 43 H 6.621747 5.159309 4.589543 5.146947 5.893680 44 H 11.355742 6.844752 4.764739 5.173438 7.097984 45 H 4.571689 6.838855 5.867982 6.893348 6.637298 46 H 4.588435 5.533683 4.471773 5.918407 3.687690 47 H 2.665327 8.940387 7.657910 8.959131 8.104074 48 H 2.666963 8.006616 6.669905 8.255102 5.947877 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923663 4.785414 0.000000 39 H 3.030793 4.588942 2.400670 0.000000 40 H 5.012747 6.203746 5.973745 4.938233 0.000000 41 H 4.425054 6.191384 4.726464 2.496973 4.284235 42 H 6.213216 6.991048 4.555293 5.339384 4.216890 43 H 6.831240 5.669344 6.559041 8.232616 9.327553 44 H 7.099259 8.264018 3.743447 4.593915 6.582341 45 H 7.975083 6.751371 7.385675 9.197435 11.157985 46 H 5.407626 4.834114 4.361632 5.890345 9.428237 47 H 9.673639 8.510780 8.750644 10.620969 13.245256 48 H 7.710693 7.101405 6.423465 7.945976 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129968 0.000000 43 H 10.390240 7.451828 0.000000 44 H 5.497678 4.153382 9.283268 0.000000 45 H 11.556169 9.167665 2.260227 10.223940 0.000000 46 H 8.356601 8.027083 4.769049 7.688064 4.279919 47 H 13.081619 11.124228 4.703254 11.485287 2.451357 48 H 10.378848 10.227609 6.322890 9.316679 4.942527 46 47 48 46 H 0.000000 47 H 4.941841 0.000000 48 H 2.477650 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2477619913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2079300720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000004 -0.000012 0.000007 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1297 384. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002142 -0.000002279 0.000000677 2 9 0.000000271 -0.000003129 -0.000000681 3 9 -0.000000802 -0.000000528 -0.000002127 4 8 -0.000001133 -0.000000015 0.000002579 5 7 -0.000001316 0.000002158 0.000005013 6 7 -0.000001327 0.000000994 -0.000002195 7 7 -0.000000036 -0.000000772 0.000004400 8 7 -0.000002681 0.000001508 0.000008757 9 7 0.000001227 0.000005479 0.000002112 10 6 0.000001141 -0.000000183 -0.000001118 11 6 0.000000522 -0.000001969 -0.000002146 12 6 -0.000000458 -0.000002598 -0.000000414 13 6 -0.000000196 -0.000001871 0.000001851 14 6 0.000001188 0.000002812 -0.000002371 15 6 0.000000008 -0.000002471 -0.000004984 16 6 0.000002256 -0.000002150 -0.000003729 17 6 -0.000000784 0.000001700 -0.000000896 18 6 0.000003094 -0.000000061 -0.000000334 19 6 -0.000002323 -0.000002348 -0.000003333 20 6 0.000001172 0.000002188 -0.000001434 21 6 -0.000002342 -0.000003437 -0.000000165 22 6 -0.000001289 -0.000003240 -0.000002899 23 6 0.000001651 -0.000000861 0.000002440 24 6 -0.000001576 0.000000981 -0.000001162 25 6 -0.000000101 -0.000005072 0.000003140 26 6 -0.000001532 -0.000000446 0.000000227 27 6 0.000000148 0.000001783 0.000003529 28 6 0.000002349 0.000002170 -0.000001646 29 6 0.000000317 0.000004682 -0.000001813 30 6 -0.000000141 0.000002163 0.000003737 31 6 -0.000001591 0.000005382 -0.000000109 32 1 0.000000918 -0.000001438 -0.000003580 33 1 -0.000000913 -0.000001611 0.000002142 34 1 0.000000227 -0.000003289 0.000001472 35 1 0.000000879 0.000002035 -0.000003029 36 1 0.000000772 0.000001452 -0.000003987 37 1 0.000001461 0.000000501 -0.000004807 38 1 0.000000311 0.000001778 0.000001549 39 1 -0.000000340 0.000002296 -0.000000378 40 1 0.000000576 -0.000003481 -0.000001880 41 1 0.000000741 0.000002541 -0.000000473 42 1 -0.000000282 -0.000006264 0.000002263 43 1 -0.000000187 -0.000003809 -0.000001156 44 1 -0.000001798 0.000000521 0.000006796 45 1 0.000000229 -0.000001236 -0.000001161 46 1 0.000000043 0.000003346 -0.000000465 47 1 -0.000000470 0.000000762 0.000000157 48 1 -0.000000023 0.000005326 0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008757 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002795 RMS 0.000000705 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.26D-10 DEPred=-1.25D-09 R= 6.60D-01 Trust test= 6.60D-01 RLast= 4.42D-04 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00138 0.00224 0.00368 0.00594 0.00642 Eigenvalues --- 0.00908 0.01068 0.01345 0.01388 0.01582 Eigenvalues --- 0.01824 0.01852 0.01892 0.02066 0.02106 Eigenvalues --- 0.02117 0.02179 0.02187 0.02208 0.02225 Eigenvalues --- 0.02226 0.02230 0.02250 0.02255 0.02260 Eigenvalues --- 0.02285 0.02295 0.02316 0.02320 0.02332 Eigenvalues --- 0.02434 0.02501 0.02549 0.03126 0.03871 Eigenvalues --- 0.04190 0.04904 0.05196 0.05347 0.05591 Eigenvalues --- 0.05676 0.05766 0.05885 0.06268 0.06456 Eigenvalues --- 0.07160 0.07417 0.08351 0.09321 0.12688 Eigenvalues --- 0.15394 0.15600 0.15961 0.15988 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16007 Eigenvalues --- 0.16035 0.16037 0.16107 0.16709 0.17173 Eigenvalues --- 0.18529 0.19101 0.20449 0.22058 0.22457 Eigenvalues --- 0.22630 0.22999 0.23639 0.23932 0.24258 Eigenvalues --- 0.24534 0.24737 0.24944 0.25000 0.25039 Eigenvalues --- 0.25119 0.25251 0.25655 0.25755 0.27429 Eigenvalues --- 0.28651 0.28878 0.29865 0.30384 0.31752 Eigenvalues --- 0.32579 0.33082 0.34013 0.34483 0.34967 Eigenvalues --- 0.34977 0.35007 0.35275 0.35587 0.35864 Eigenvalues --- 0.35934 0.35972 0.36007 0.36040 0.36052 Eigenvalues --- 0.36146 0.36292 0.36395 0.36490 0.36654 Eigenvalues --- 0.38049 0.40481 0.41493 0.42172 0.42891 Eigenvalues --- 0.43625 0.44615 0.45351 0.46104 0.46828 Eigenvalues --- 0.47246 0.47616 0.48032 0.48233 0.48307 Eigenvalues --- 0.48808 0.49635 0.50829 0.51991 0.53150 Eigenvalues --- 0.53529 0.54246 0.55427 0.57088 0.60875 Eigenvalues --- 0.62910 0.66304 1.28732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.54838348D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38050070D-03 Quartic linear search produced a step of -0.21578. Iteration 1 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00001 0.00001 3.29751 R2 3.23479 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00001 -0.00001 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 -0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 0.00000 2.55409 R15 2.19048 0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00001 0.00000 2.88443 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60808 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77138 -0.00000 -0.00000 -0.00000 -0.00000 2.77138 R34 2.61438 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 -0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61018 0.00000 -0.00000 0.00000 0.00000 2.61018 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64289 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64070 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86653 0.00000 -0.00000 0.00001 0.00001 1.86654 A3 2.09241 -0.00000 0.00000 -0.00001 -0.00001 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00001 1.87177 A10 1.89736 0.00000 -0.00000 0.00001 0.00000 1.89736 A11 1.93019 0.00000 -0.00000 0.00001 0.00001 1.93020 A12 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A13 1.91057 -0.00000 0.00000 -0.00001 -0.00001 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93702 -0.00000 -0.00000 -0.00000 -0.00000 1.93702 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85424 -0.00000 0.00000 -0.00000 -0.00000 1.85424 A18 1.92205 -0.00000 0.00000 -0.00001 -0.00000 1.92205 A19 1.91645 0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88542 0.00000 -0.00000 0.00001 0.00001 1.88543 A21 1.92942 0.00000 0.00000 0.00001 0.00001 1.92943 A22 1.90282 -0.00000 0.00000 -0.00001 -0.00001 1.90281 A23 1.88145 -0.00000 -0.00000 0.00001 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00001 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00001 -0.00000 1.95358 A26 1.90798 -0.00000 -0.00000 -0.00001 -0.00001 1.90798 A27 2.13993 -0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91323 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98656 -0.00000 0.00000 -0.00000 -0.00000 1.98656 A37 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17801 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 0.00000 2.12903 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99954 -0.00000 -0.00000 -0.00000 -0.00000 1.99954 A46 2.07281 0.00000 -0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04459 -0.00000 -0.00000 0.00000 0.00000 2.04459 A49 2.11426 0.00000 -0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A55 2.14067 -0.00000 0.00000 -0.00001 -0.00001 2.14066 A56 2.21521 0.00000 -0.00000 0.00001 0.00001 2.21522 A57 1.92455 0.00000 -0.00000 0.00000 0.00000 1.92455 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08425 -0.00000 -0.00000 0.00000 0.00000 2.08425 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07529 -0.00000 -0.00000 0.00000 -0.00000 2.07529 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A68 2.15506 -0.00000 -0.00000 -0.00000 -0.00000 2.15506 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07617 -0.00000 -0.00000 0.00000 -0.00000 2.07617 A72 2.10761 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10409 -0.00000 -0.00000 -0.00000 -0.00000 2.10409 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09049 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14090 -0.00000 -0.00001 -0.00002 -0.00003 3.14087 A85 3.14170 0.00000 0.00000 0.00000 0.00001 3.14170 D1 0.00546 -0.00000 -0.00001 -0.00001 -0.00001 0.00545 D2 -3.12734 -0.00000 -0.00000 0.00001 0.00000 -3.12734 D3 -0.00509 0.00000 0.00001 0.00000 0.00001 -0.00508 D4 3.13519 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87257 -0.00000 -0.00002 0.00004 0.00002 -2.87255 D6 -0.79577 0.00000 -0.00002 0.00004 0.00002 -0.79575 D7 1.32842 0.00000 -0.00002 0.00004 0.00003 1.32845 D8 3.02555 0.00000 0.00001 -0.00002 -0.00001 3.02554 D9 0.01562 0.00000 0.00000 0.00001 0.00001 0.01563 D10 -1.01565 -0.00000 0.00000 -0.00003 -0.00003 -1.01568 D11 1.05773 0.00000 0.00000 -0.00002 -0.00002 1.05770 D12 3.12716 -0.00000 0.00000 -0.00003 -0.00003 3.12713 D13 1.96362 -0.00000 0.00002 -0.00007 -0.00005 1.96357 D14 -2.24619 -0.00000 0.00002 -0.00006 -0.00004 -2.24623 D15 -0.17676 -0.00000 0.00002 -0.00007 -0.00005 -0.17681 D16 -0.02213 -0.00000 -0.00001 -0.00002 -0.00003 -0.02216 D17 3.12398 -0.00000 -0.00001 -0.00001 -0.00002 3.12396 D18 -3.01449 -0.00000 -0.00002 0.00002 -0.00001 -3.01450 D19 0.13162 -0.00000 -0.00002 0.00002 0.00000 0.13162 D20 -0.00417 0.00000 0.00000 0.00001 0.00001 -0.00415 D21 3.12828 0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D23 -3.13659 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D25 3.13144 -0.00000 -0.00000 -0.00001 -0.00001 3.13142 D26 0.01784 0.00000 0.00001 0.00002 0.00003 0.01787 D27 -3.12851 0.00000 0.00001 0.00001 0.00002 -3.12849 D28 -0.00812 -0.00000 -0.00001 -0.00002 -0.00003 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 0.00000 -0.00001 0.00001 -0.00001 -0.90841 D31 1.24181 -0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99092 0.00000 -0.00001 0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 0.00001 -0.00001 -2.96975 D34 -0.81953 -0.00000 -0.00001 -0.00001 -0.00002 -0.81954 D35 1.23093 -0.00000 -0.00001 0.00000 -0.00001 1.23092 D36 1.18635 0.00000 -0.00002 0.00001 -0.00000 1.18635 D37 -2.94662 -0.00000 -0.00001 0.00000 -0.00001 -2.94663 D38 -0.89616 0.00000 -0.00002 0.00001 -0.00001 -0.89617 D39 1.28860 0.00000 0.00000 -0.00002 -0.00002 1.28858 D40 -0.79370 0.00000 0.00000 -0.00002 -0.00001 -0.79371 D41 -2.89690 0.00000 0.00000 -0.00001 -0.00001 -2.89691 D42 -2.94910 -0.00000 0.00000 -0.00002 -0.00002 -2.94912 D43 1.25179 -0.00000 0.00000 -0.00002 -0.00002 1.25177 D44 -0.85142 -0.00000 0.00000 -0.00001 -0.00001 -0.85143 D45 -0.83464 -0.00000 0.00000 -0.00003 -0.00003 -0.83467 D46 -2.91693 -0.00000 0.00000 -0.00003 -0.00003 -2.91696 D47 1.26305 -0.00000 0.00000 -0.00002 -0.00002 1.26303 D48 -3.03394 -0.00000 0.00002 -0.00002 0.00000 -3.03394 D49 0.10965 -0.00000 0.00002 -0.00001 0.00000 0.10965 D50 1.19063 0.00000 0.00002 -0.00001 0.00001 1.19064 D51 -1.94896 0.00000 0.00002 -0.00001 0.00001 -1.94895 D52 -0.93015 0.00000 0.00001 -0.00000 0.00001 -0.93014 D53 2.21344 0.00000 0.00002 -0.00000 0.00002 2.21346 D54 1.12835 -0.00000 -0.00001 0.00003 0.00002 1.12837 D55 -0.97011 -0.00000 -0.00001 0.00003 0.00001 -0.97010 D56 -3.06619 -0.00000 -0.00001 0.00003 0.00001 -3.06617 D57 -1.03597 0.00000 -0.00002 0.00004 0.00002 -1.03595 D58 -3.13443 0.00000 -0.00001 0.00004 0.00002 -3.13441 D59 1.05268 0.00000 -0.00002 0.00004 0.00002 1.05270 D60 -3.11001 -0.00000 -0.00001 0.00003 0.00002 -3.11000 D61 1.07471 -0.00000 -0.00001 0.00003 0.00001 1.07473 D62 -1.02136 -0.00000 -0.00001 0.00003 0.00001 -1.02135 D63 1.85364 -0.00000 -0.00000 -0.00001 -0.00001 1.85363 D64 -1.27815 0.00000 -0.00000 0.00000 0.00000 -1.27815 D65 -2.27083 -0.00000 -0.00000 -0.00002 -0.00002 -2.27085 D66 0.88056 -0.00000 0.00000 -0.00000 -0.00000 0.88055 D67 -0.17790 -0.00000 -0.00000 -0.00001 -0.00001 -0.17792 D68 2.97349 0.00000 0.00000 0.00000 0.00000 2.97349 D69 0.00664 0.00000 0.00000 0.00001 0.00001 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13687 0.00000 0.00000 0.00001 0.00001 -3.13687 D72 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00616 0.00000 -0.00000 0.00000 0.00000 0.00616 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13660 -0.00000 -0.00000 -0.00001 -0.00001 3.13659 D78 -0.00173 -0.00000 -0.00000 -0.00000 -0.00001 -0.00174 D79 0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 -0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14098 0.00000 -0.00000 0.00000 0.00000 -3.14098 D83 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13567 D84 -0.00647 -0.00000 -0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00001 0.00001 -0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00001 -0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00002 0.00002 -3.03715 D90 0.10463 0.00000 0.00000 0.00002 0.00002 0.10465 D91 0.10999 0.00000 -0.00000 0.00003 0.00003 0.11002 D92 -3.03140 -0.00000 -0.00000 0.00003 0.00002 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00000 -0.00000 0.01226 D103 0.00365 -0.00000 -0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 0.00000 -3.12953 D105 3.13865 0.00000 -0.00000 0.00000 0.00000 3.13865 D106 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.929573D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735916 -1.589777 2.604809 2 9 0 -3.553204 -0.922528 1.742785 3 9 0 -6.929479 -0.949132 -1.488793 4 8 0 -0.781915 0.296144 -1.225526 5 7 0 -2.162931 1.985907 0.796572 6 7 0 1.557639 -1.052125 0.242966 7 7 0 -1.952344 2.722353 -0.314954 8 7 0 -3.769921 3.465141 0.788721 9 7 0 8.637533 0.813786 -1.740306 10 6 0 -1.499923 -0.193402 -0.121967 11 6 0 -0.867518 -1.557405 0.270755 12 6 0 -1.361982 0.809628 1.042927 13 6 0 -2.968105 -0.399167 -0.485166 14 6 0 -0.773090 -2.484176 -0.937950 15 6 0 0.486253 -1.378431 0.890777 16 6 0 -3.928669 -0.756576 0.453167 17 6 0 -3.409646 -0.236019 -1.795260 18 6 0 2.649068 -0.943754 1.072462 19 6 0 -5.261914 -0.947292 0.151722 20 6 0 -4.738709 -0.418135 -2.151163 21 6 0 -3.256310 2.432467 1.429581 22 6 0 2.388535 -1.197932 2.391558 23 6 0 -5.642533 -0.770696 -1.166581 24 6 0 3.943380 -0.573159 0.490928 25 6 0 -2.940962 3.596724 -0.270641 26 6 0 5.117465 -0.564250 1.250494 27 6 0 4.009588 -0.218041 -0.859892 28 6 0 6.324755 -0.207238 0.682299 29 6 0 5.212662 0.139772 -1.438516 30 6 0 6.379277 0.147908 -0.669313 31 6 0 7.625274 0.515494 -1.260730 32 1 0 -1.527398 -1.994831 1.021244 33 1 0 -0.315896 1.101847 1.117488 34 1 0 -1.683398 0.381058 1.987309 35 1 0 -0.090135 -2.060927 -1.669896 36 1 0 -1.751074 -2.613734 -1.398584 37 1 0 -0.399918 -3.460477 -0.633869 38 1 0 -1.005522 1.237507 -1.313841 39 1 0 -2.679809 0.034249 -2.543623 40 1 0 -5.973251 -1.219354 0.915836 41 1 0 -5.075246 -0.290749 -3.169008 42 1 0 -3.627045 1.983780 2.335975 43 1 0 3.062504 -1.175433 3.230305 44 1 0 -3.059346 4.354064 -1.027068 45 1 0 5.093024 -0.845724 2.293862 46 1 0 3.100927 -0.226607 -1.443241 47 1 0 7.228188 -0.204273 1.274663 48 1 0 5.256804 0.414332 -2.482539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713570 4.673654 0.000000 4 O 4.531223 4.239821 6.277943 0.000000 5 N 4.945559 3.359639 6.046266 2.975128 0.000000 6 N 2.557850 5.327942 8.662608 3.073729 4.835159 7 N 5.860565 4.481317 6.295203 2.843508 1.349885 8 N 7.010916 4.495425 5.886908 4.798741 2.184172 9 N 9.332346 12.796906 15.668536 9.447696 11.156149 10 C 3.792644 2.867907 5.649728 1.404647 2.456153 11 C 2.831935 3.127755 6.341402 2.383659 3.809152 12 C 3.549338 2.879518 6.363951 2.397086 1.444245 13 C 4.968428 2.362205 4.123374 2.410606 2.824843 14 C 3.953251 4.165828 6.368746 2.795167 4.992181 15 C 1.744965 4.153430 7.799983 2.981810 4.283203 16 C 5.204050 1.353377 3.579546 3.718641 3.279782 17 C 6.195075 3.606891 3.604397 2.740942 3.634398 18 C 2.534873 6.238426 9.915071 4.311582 5.640423 19 C 6.511865 2.334905 2.339246 4.849055 4.315458 20 C 7.345988 4.101544 2.349503 4.125921 4.593821 21 C 5.787701 3.382638 5.783104 4.211426 1.339998 22 C 1.711773 5.983395 10.096753 5.036597 5.778984 23 C 7.455126 3.585075 1.338615 4.976669 4.853912 24 C 3.973642 7.608415 11.058016 5.101991 6.627916 25 C 6.977638 4.985214 6.169033 4.057970 2.083028 26 C 4.699345 8.692020 12.360449 6.455512 7.727452 27 C 4.960115 8.029075 10.981493 4.832864 6.760270 28 C 6.069808 9.960439 13.451348 7.375496 8.767198 29 C 6.275434 9.385605 12.190974 6.000398 7.924848 30 C 6.751811 10.277074 13.379015 7.184290 8.859819 31 C 8.175439 11.663935 14.630037 8.410123 10.109578 32 H 2.791834 2.402987 6.047831 3.294282 4.037408 33 H 3.250119 3.869012 7.398561 2.521120 2.072701 34 H 3.180971 2.292446 6.432268 3.337993 2.055079 35 H 4.379207 4.993515 6.931487 2.496359 5.172699 36 H 4.822942 3.997005 5.440121 3.071906 5.113221 37 H 3.908794 4.693920 7.047902 3.822065 5.900634 38 H 5.136338 4.527626 6.317062 0.971578 2.520623 39 H 6.388348 4.477894 4.487695 2.325504 3.902952 40 H 6.928403 2.574602 2.601852 5.816540 4.980608 41 H 8.294217 5.180875 2.587425 4.749132 5.421307 42 H 5.646062 2.967146 5.842679 4.860780 2.124475 43 H 2.444573 6.785593 11.052639 6.066262 6.574367 44 H 7.932452 5.979833 6.581414 4.657552 3.120479 45 H 4.431105 8.664113 12.603958 6.942972 7.931513 46 H 4.882440 7.410299 10.056499 3.923917 6.133530 47 H 6.770414 10.815426 14.444066 8.406135 9.654977 48 H 7.094786 9.861886 12.302523 6.169293 8.262862 6 7 8 9 10 6 N 0.000000 7 N 5.184394 0.000000 8 N 7.006171 2.252424 0.000000 9 N 7.585506 10.854481 12.937178 0.000000 10 C 3.196758 2.956951 4.400816 10.315109 0.000000 11 C 2.477390 4.453788 5.823933 10.000646 1.553921 12 C 3.553905 2.418860 3.593680 10.379629 1.543397 13 C 4.630215 3.287040 4.147116 11.736161 1.526372 14 C 2.979535 5.374637 6.881625 10.004007 2.538062 15 C 1.293832 4.921075 6.448691 8.841481 2.524844 16 C 5.498281 4.074165 4.238005 12.852501 2.558662 17 C 5.430867 3.614831 4.528282 12.092959 2.539442 18 C 1.375146 6.044689 7.792450 6.845607 4.382216 19 C 6.820968 4.963601 4.701210 14.137744 3.846535 20 C 6.765929 4.582375 4.966014 13.439133 3.828561 21 C 6.060078 2.197217 1.319436 12.414984 3.519573 22 C 2.308266 6.444926 7.889227 7.756886 4.737826 23 C 7.342241 5.152102 5.027146 14.379153 4.311114 24 C 2.445947 6.802162 8.711575 5.379321 5.490847 25 C 6.489453 1.320550 1.351567 11.998592 4.057555 26 C 3.731688 7.952018 9.769076 4.820244 6.768382 27 C 2.814969 6.669896 8.763818 4.822621 5.558763 28 C 4.861301 8.836707 10.742447 3.501493 7.865915 29 C 4.196093 7.698665 9.833893 3.503586 6.848584 30 C 5.051785 8.727500 10.776647 2.586530 7.905560 31 C 6.444744 9.873980 11.947850 1.159155 9.223260 32 H 3.318412 4.921162 5.907137 10.901391 2.133737 33 H 2.985718 2.712175 4.198039 9.402864 2.148451 34 H 3.949818 3.294603 3.911746 10.981985 2.193790 35 H 2.718802 5.308810 7.079763 9.189186 2.805572 36 H 4.010098 5.448724 6.768512 10.944763 2.747877 37 H 3.225062 6.382721 7.832296 10.058283 3.485087 38 H 3.773044 2.024602 4.126138 9.661777 1.926784 39 H 5.186641 3.566802 4.905495 11.372565 2.703400 40 H 7.562738 5.763644 5.178350 14.988788 4.705345 41 H 7.497761 5.193932 5.610187 13.831179 4.698603 42 H 6.362260 3.221419 2.146821 12.977089 3.912321 43 H 3.347241 7.273947 8.612682 7.729484 5.746116 44 H 7.221940 2.096435 2.142940 12.241702 4.891877 45 H 4.092398 8.317109 9.969995 5.620679 7.051858 46 H 2.430332 5.958603 8.112903 5.641336 4.786928 47 H 5.825666 9.765971 11.604272 3.480336 8.839152 48 H 4.823142 7.873830 10.074241 3.484222 7.182966 11 12 13 14 15 11 C 0.000000 12 C 2.538422 0.000000 13 C 2.515035 2.525052 0.000000 14 C 1.526038 3.888420 3.061106 0.000000 15 C 1.499718 2.868227 3.845097 2.480496 0.000000 16 C 3.169423 3.064097 1.389565 3.857134 4.479926 17 C 3.532265 3.652617 1.392092 3.569401 4.868052 18 C 3.658644 4.377641 5.854521 4.257443 2.213532 19 C 4.438144 4.369266 2.442873 4.868156 5.811498 20 C 4.706352 4.807484 2.431243 4.633201 6.121748 21 C 4.792524 2.524201 3.430375 5.995413 5.368430 22 C 3.902423 4.462676 6.132468 4.768219 2.429732 23 C 5.048328 5.069760 2.784767 5.167182 6.493388 24 C 4.915481 5.510323 6.982239 5.285713 3.572124 25 C 5.581874 3.462158 4.001737 6.490171 6.151980 26 C 6.145426 6.626753 8.271409 6.570695 4.715974 27 C 5.182511 5.790560 6.990095 5.292964 4.101858 28 C 7.329468 7.762086 9.367874 7.628175 5.958461 29 C 6.539924 7.059193 8.253744 6.554762 5.483566 30 C 7.503856 7.955924 9.365189 7.626034 6.284213 31 C 8.875239 9.282462 10.661040 8.923829 7.692955 32 H 1.090879 2.809417 2.625082 2.155662 2.109919 33 H 2.844795 1.088690 3.443219 4.158535 2.616605 34 H 2.714748 1.085744 2.893503 4.194683 3.000928 35 H 2.150346 4.149348 3.528136 1.086882 2.712024 36 H 2.164069 4.222768 2.686969 1.088771 3.431148 37 H 2.158397 4.687324 3.998664 1.088524 2.728508 38 H 3.215824 2.421672 2.686473 3.747833 3.732140 39 H 3.706546 3.898874 2.123254 3.543477 4.880032 40 H 5.157413 5.039516 3.415613 5.663742 6.461511 41 H 5.580445 5.721849 3.413913 5.319520 6.971024 42 H 4.941671 2.860266 3.751197 6.231074 5.505660 43 H 4.934563 5.319884 7.125697 5.813685 3.485924 44 H 6.436918 4.441728 4.784892 7.210856 7.007917 45 H 6.334628 6.780275 8.538397 6.894956 4.845076 46 H 4.522981 5.212712 6.146612 4.512200 3.689290 47 H 8.269175 8.652902 10.348883 8.608952 6.854174 48 H 6.998264 7.509560 8.502965 6.866347 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609477 6.740381 0.000000 19 C 1.380139 2.779846 7.964384 0.000000 20 C 2.748316 1.387891 8.077579 2.420130 0.000000 21 C 3.402271 4.188548 6.811747 4.132571 4.810943 22 C 6.622629 7.216205 1.368392 7.975528 8.487756 23 C 2.358202 2.380525 8.590338 1.383467 1.382243 24 C 7.874275 7.707614 1.466549 9.219136 9.076527 25 C 4.522243 4.151390 7.325865 5.119891 4.784073 26 C 9.083240 9.060683 2.503738 10.444401 10.427693 27 C 8.064122 7.477985 2.472179 9.354994 8.845344 28 C 10.270685 10.044784 3.768999 11.622395 11.422487 29 C 9.377944 8.637864 3.748474 10.650226 9.992443 30 C 10.408256 9.860942 4.259104 11.721386 11.230579 31 C 11.749433 11.073389 5.686459 13.046623 12.431115 32 H 2.760813 3.816933 4.307000 3.974924 4.781491 33 H 4.116696 4.454803 3.602433 5.440107 5.705760 34 H 2.947719 4.203397 4.621940 4.235525 5.205823 35 H 4.576360 3.790140 4.033837 5.595156 4.953748 36 H 3.408802 2.926045 5.315652 4.184074 3.783251 37 H 4.576550 4.561187 4.306016 5.529219 5.512090 38 H 3.955183 2.860569 4.879382 5.003808 4.168806 39 H 3.341527 1.079701 6.513792 3.859479 2.144236 40 H 2.146752 3.858634 8.628144 1.078836 3.401841 41 H 3.827765 2.159723 8.836374 3.390154 1.079580 42 H 3.338487 4.694878 7.039639 4.004365 5.209549 43 H 7.534217 8.247880 2.209274 8.878381 9.507504 44 H 5.391239 4.667086 8.066034 5.860480 5.182445 45 H 9.207988 9.454526 2.733926 10.574678 10.798336 46 H 7.300167 6.520089 2.654664 8.544027 7.873864 47 H 11.200685 11.071990 4.642850 12.562473 12.449444 48 H 9.714026 8.717951 4.613319 10.928713 10.035592 21 22 23 24 25 21 C 0.000000 22 C 6.780079 0.000000 23 C 4.763861 8.794370 0.000000 24 C 7.858142 2.533827 9.730164 0.000000 25 C 2.084633 7.647193 5.213017 8.084681 0.000000 26 C 8.895645 3.025002 11.030069 1.398391 9.195966 27 C 8.065988 3.762967 9.672793 1.398287 7.950458 28 C 9.966107 4.404187 12.122369 2.416913 10.061398 29 C 9.230706 4.943138 10.896704 2.417044 8.932863 30 C 10.122703 5.206365 12.067106 2.792793 9.945860 31 C 11.371958 6.610482 13.330336 4.220167 11.050773 32 H 4.770414 4.224611 4.818654 5.677305 5.910382 33 H 3.242528 3.771761 6.090686 4.619486 3.878438 34 H 2.644503 4.386030 5.191177 5.900026 4.125568 35 H 6.310469 4.835698 5.722512 4.811638 6.488000 36 H 5.977324 5.788439 4.312084 6.337271 6.423229 37 H 6.866120 4.695507 5.916394 5.335354 7.509522 38 H 3.744375 5.583992 5.055337 5.570218 3.224918 39 H 4.676554 7.180695 3.364806 7.310545 4.233896 40 H 4.580557 8.491035 2.155720 9.946742 5.813528 41 H 5.645481 9.351518 2.135855 9.737068 5.297938 42 H 1.077179 6.805409 4.890525 8.200822 3.141137 43 H 7.495797 1.076215 9.760845 2.939876 8.430404 44 H 3.125133 8.496533 5.740687 8.695976 1.076922 45 H 9.011376 2.729076 11.279738 2.155585 9.531891 46 H 7.465805 4.019534 8.764740 2.137951 7.245500 47 H 10.812082 5.065279 13.112436 3.397099 10.965726 48 H 9.583876 5.880746 11.042264 3.397311 9.067716 26 27 28 29 30 26 C 0.000000 27 C 2.408523 0.000000 28 C 1.381250 2.781810 0.000000 29 C 2.781274 1.382109 2.419716 0.000000 30 C 2.405202 2.405342 1.398555 1.397402 0.000000 31 C 3.709609 3.711055 2.447255 2.448156 1.427376 32 H 6.800979 6.111781 8.060190 7.485677 8.364498 33 H 5.684626 4.935782 6.782428 6.166336 6.994855 34 H 6.905667 6.393399 8.135087 7.703904 8.492275 35 H 6.155308 4.567282 7.079534 5.745979 6.908937 36 H 7.641651 6.262169 8.679879 7.488459 8.617489 37 H 6.510028 5.477976 7.585320 6.716420 7.679790 38 H 6.878453 5.241757 7.733358 6.315567 7.492524 39 H 8.692008 6.902653 9.568022 7.970163 9.251648 40 H 11.115086 10.188862 12.341793 11.511509 12.528649 41 H 11.112972 9.373980 12.033269 10.441312 11.732306 42 H 9.172632 8.566198 10.323446 9.787113 10.607954 43 H 2.918229 4.306192 4.251120 5.305737 5.287650 44 H 9.810063 8.420328 10.573021 9.292775 10.339602 45 H 1.080945 3.393227 2.126490 3.862145 3.379669 46 H 3.381810 1.079830 3.861523 2.143288 3.389220 47 H 2.141336 3.862111 1.080322 3.397360 2.150284 48 H 3.861680 2.142061 3.397509 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310349 3.326622 0.000000 34 H 9.859979 2.569527 1.773749 0.000000 35 H 8.144501 3.051611 4.221803 4.677278 0.000000 36 H 9.885695 2.507716 4.711252 4.520800 1.771419 37 H 8.978028 2.481678 4.887649 4.824447 1.768632 38 H 8.661106 4.021566 2.530879 3.477156 3.441566 39 H 10.395775 4.260692 4.486823 4.652146 3.443772 40 H 13.880454 4.514209 6.118358 4.702363 6.481150 41 H 12.868362 5.748855 6.554753 6.208347 5.498381 42 H 11.904068 4.686832 3.636788 2.543237 6.701970 43 H 6.621745 5.159318 4.589509 5.146968 5.893658 44 H 11.355629 6.844774 4.764720 5.173440 7.097996 45 H 4.571688 6.838859 5.867990 6.893392 6.637261 46 H 4.588435 5.533687 4.471778 5.918420 3.687679 47 H 2.665326 8.940392 7.657928 8.959176 8.104039 48 H 2.666964 8.006620 6.669921 8.255123 5.947861 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923657 4.785413 0.000000 39 H 3.030755 4.588918 2.400715 0.000000 40 H 5.012744 6.203729 5.973772 4.938232 0.000000 41 H 4.425017 6.191349 4.726507 2.496968 4.284235 42 H 6.213158 6.991013 4.555268 5.339327 4.216817 43 H 6.831241 5.669359 6.558993 8.232602 9.327570 44 H 7.099282 8.264032 3.743442 4.593995 6.582455 45 H 7.975067 6.751366 7.385638 9.197420 11.158001 46 H 5.407614 4.834140 4.361571 5.890313 9.428228 47 H 9.673619 8.510779 8.750604 10.620951 13.245268 48 H 7.710674 7.101424 6.423411 7.945943 11.846181 41 42 43 44 45 41 H 0.000000 42 H 6.129895 0.000000 43 H 10.390228 7.451881 0.000000 44 H 5.497822 4.153383 9.283190 0.000000 45 H 11.556152 9.167741 2.260231 10.223870 0.000000 46 H 8.356565 8.027073 4.769045 7.687959 4.279918 47 H 13.081597 11.124300 4.703256 11.485198 2.451357 48 H 10.378807 10.227611 6.322887 9.316557 4.942527 46 47 48 46 H 0.000000 47 H 4.941841 0.000000 48 H 2.477650 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892367 0.0624088 0.0604972 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469452132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071133351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 0.000002 0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1357 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1519 397. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001252 -0.000003221 -0.000001277 2 9 -0.000000016 -0.000003721 -0.000000760 3 9 -0.000001040 -0.000000533 -0.000002194 4 8 -0.000001778 0.000001120 0.000000948 5 7 -0.000002569 -0.000000800 0.000003166 6 7 0.000000087 -0.000000163 -0.000001650 7 7 -0.000000417 -0.000000116 0.000003833 8 7 -0.000003846 -0.000001906 0.000005306 9 7 -0.000000242 0.000005591 0.000001634 10 6 0.000000349 -0.000000647 0.000000342 11 6 0.000000629 -0.000001280 -0.000002540 12 6 -0.000000557 -0.000002985 0.000000150 13 6 0.000000554 -0.000000563 -0.000000348 14 6 0.000000974 0.000001943 -0.000002694 15 6 0.000000260 -0.000001139 -0.000002576 16 6 0.000001748 -0.000001575 -0.000002252 17 6 0.000000355 0.000001654 0.000000216 18 6 0.000001476 0.000000237 -0.000000741 19 6 -0.000001940 -0.000002427 -0.000002677 20 6 0.000000303 0.000001724 -0.000001269 21 6 0.000000409 -0.000002484 0.000002690 22 6 -0.000000560 -0.000002998 -0.000002001 23 6 0.000002556 -0.000000537 0.000001122 24 6 -0.000000893 0.000000778 -0.000001126 25 6 0.000000470 -0.000002012 0.000005246 26 6 -0.000000529 -0.000000060 -0.000000367 27 6 0.000000019 0.000002085 0.000002218 28 6 0.000000821 0.000001701 -0.000000751 29 6 0.000000388 0.000004285 -0.000000383 30 6 -0.000000718 0.000002817 0.000001763 31 6 0.000000512 0.000004964 0.000001191 32 1 0.000001066 -0.000001997 -0.000003086 33 1 -0.000000655 -0.000001682 0.000001555 34 1 -0.000000001 -0.000003038 0.000001264 35 1 0.000000743 0.000002222 -0.000002852 36 1 0.000000772 0.000001278 -0.000003982 37 1 0.000001372 0.000000618 -0.000004866 38 1 0.000000063 0.000001375 0.000002050 39 1 -0.000000015 0.000002580 -0.000000375 40 1 0.000000703 -0.000003527 -0.000001804 41 1 0.000000522 0.000002651 -0.000000420 42 1 -0.000000659 -0.000005181 0.000002693 43 1 -0.000000023 -0.000003642 -0.000001270 44 1 -0.000001941 0.000000432 0.000006488 45 1 0.000000238 -0.000001338 -0.000000818 46 1 0.000000034 0.000003300 -0.000000350 47 1 -0.000000205 0.000000790 0.000000266 48 1 -0.000000074 0.000005427 0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006488 RMS 0.000002105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001538 RMS 0.000000374 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.60D-10 DEPred=-3.93D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.69D-04 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00140 0.00235 0.00359 0.00589 0.00618 Eigenvalues --- 0.00918 0.00970 0.01359 0.01418 0.01585 Eigenvalues --- 0.01833 0.01848 0.01893 0.02069 0.02104 Eigenvalues --- 0.02117 0.02179 0.02187 0.02213 0.02225 Eigenvalues --- 0.02227 0.02232 0.02253 0.02255 0.02260 Eigenvalues --- 0.02289 0.02292 0.02316 0.02321 0.02333 Eigenvalues --- 0.02442 0.02487 0.02543 0.03135 0.04003 Eigenvalues --- 0.04254 0.04936 0.05223 0.05520 0.05666 Eigenvalues --- 0.05694 0.05766 0.05952 0.06452 0.06805 Eigenvalues --- 0.07231 0.08226 0.08358 0.09229 0.12888 Eigenvalues --- 0.14949 0.15426 0.15955 0.15983 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16031 0.16071 0.16140 0.16629 0.17223 Eigenvalues --- 0.18605 0.19069 0.20388 0.22019 0.22427 Eigenvalues --- 0.22687 0.22919 0.23514 0.23958 0.24171 Eigenvalues --- 0.24540 0.24824 0.24932 0.24995 0.25093 Eigenvalues --- 0.25160 0.25413 0.25681 0.25845 0.27402 Eigenvalues --- 0.28608 0.28847 0.29899 0.31603 0.32143 Eigenvalues --- 0.32660 0.33137 0.33367 0.34512 0.34968 Eigenvalues --- 0.34975 0.35012 0.35258 0.35515 0.35860 Eigenvalues --- 0.35928 0.35947 0.35988 0.36038 0.36056 Eigenvalues --- 0.36143 0.36224 0.36396 0.36496 0.36578 Eigenvalues --- 0.38167 0.40453 0.41652 0.42171 0.42890 Eigenvalues --- 0.43712 0.44351 0.45219 0.45866 0.46701 Eigenvalues --- 0.46925 0.47310 0.48029 0.48231 0.48316 Eigenvalues --- 0.48859 0.49241 0.50201 0.52226 0.52869 Eigenvalues --- 0.53557 0.54286 0.55742 0.57293 0.60886 Eigenvalues --- 0.62762 0.66216 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.17028846D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40321205D-03 Quartic linear search produced a step of 0.06287. Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65439 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93649 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88443 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77138 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61018 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86654 0.00000 0.00000 0.00000 0.00000 1.86654 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92126 0.00000 -0.00000 0.00001 0.00001 1.92127 A13 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93702 -0.00000 -0.00000 -0.00000 -0.00000 1.93702 A16 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85424 0.00000 -0.00000 0.00000 0.00000 1.85424 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 -0.00000 -0.00000 -0.00000 1.90281 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95358 0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90798 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98656 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17801 0.00000 -0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12903 -0.00000 0.00000 -0.00000 -0.00000 2.12903 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99954 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04459 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92730 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14066 -0.00000 -0.00000 -0.00001 -0.00001 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92455 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 -0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08425 -0.00000 0.00000 -0.00000 -0.00000 2.08425 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07529 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15506 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 -0.00000 0.00000 0.00000 2.09861 A71 2.07617 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10409 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09049 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 A85 3.14170 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00001 -0.00001 -3.12734 D3 -0.00508 0.00000 0.00000 0.00001 0.00001 -0.00507 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87255 -0.00000 0.00000 0.00002 0.00002 -2.87253 D6 -0.79575 0.00000 0.00000 0.00003 0.00003 -0.79572 D7 1.32845 0.00000 0.00000 0.00002 0.00002 1.32847 D8 3.02554 -0.00000 -0.00000 -0.00001 -0.00001 3.02553 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01568 -0.00000 -0.00000 -0.00002 -0.00002 -1.01570 D11 1.05770 -0.00000 -0.00000 -0.00002 -0.00002 1.05768 D12 3.12713 -0.00000 -0.00000 -0.00003 -0.00003 3.12710 D13 1.96357 -0.00000 -0.00000 -0.00003 -0.00003 1.96354 D14 -2.24623 -0.00000 -0.00000 -0.00003 -0.00003 -2.24627 D15 -0.17681 -0.00000 -0.00000 -0.00003 -0.00004 -0.17685 D16 -0.02216 0.00000 -0.00000 0.00001 0.00000 -0.02215 D17 3.12396 -0.00000 -0.00000 -0.00001 -0.00001 3.12396 D18 -3.01450 0.00000 -0.00000 0.00001 0.00001 -3.01448 D19 0.13162 -0.00000 0.00000 0.00000 0.00000 0.13163 D20 -0.00415 -0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00008 0.00000 -0.00000 0.00001 0.00001 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00001 -0.00000 0.01787 D27 -3.12849 0.00000 0.00000 0.00000 0.00001 -3.12848 D28 -0.00814 0.00000 -0.00000 0.00001 0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90841 0.00000 -0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 -0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 -0.00000 0.00001 0.00001 -2.99092 D33 -2.96975 -0.00000 -0.00000 0.00000 0.00000 -2.96974 D34 -0.81954 -0.00000 -0.00000 0.00000 0.00000 -0.81954 D35 1.23092 -0.00000 -0.00000 0.00000 0.00000 1.23092 D36 1.18635 -0.00000 -0.00000 0.00000 0.00000 1.18635 D37 -2.94663 -0.00000 -0.00000 0.00000 0.00000 -2.94663 D38 -0.89617 -0.00000 -0.00000 0.00000 0.00000 -0.89616 D39 1.28858 -0.00000 -0.00000 -0.00001 -0.00001 1.28858 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89691 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94912 -0.00000 -0.00000 -0.00000 -0.00000 -2.94912 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 0.00000 -0.00000 -0.85143 D45 -0.83467 0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 -0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03394 0.00000 0.00000 -0.00001 -0.00001 -3.03395 D49 0.10965 -0.00000 0.00000 -0.00002 -0.00002 0.10963 D50 1.19064 0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94895 0.00000 0.00000 -0.00002 -0.00002 -1.94897 D52 -0.93014 -0.00000 0.00000 -0.00001 -0.00001 -0.93015 D53 2.21346 -0.00000 0.00000 -0.00002 -0.00002 2.21344 D54 1.12837 0.00000 0.00000 0.00001 0.00001 1.12837 D55 -0.97010 0.00000 0.00000 0.00001 0.00001 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00001 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00001 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00001 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00001 1.05270 D60 -3.11000 0.00000 0.00000 0.00001 0.00001 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00001 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00001 -1.02134 D63 1.85363 0.00000 -0.00000 -0.00001 -0.00001 1.85362 D64 -1.27815 0.00000 0.00000 -0.00001 -0.00001 -1.27816 D65 -2.27085 -0.00000 -0.00000 -0.00001 -0.00001 -2.27087 D66 0.88055 -0.00000 -0.00000 -0.00001 -0.00001 0.88054 D67 -0.17792 -0.00000 -0.00000 -0.00001 -0.00001 -0.17793 D68 2.97349 -0.00000 0.00000 -0.00001 -0.00001 2.97348 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13687 0.00000 0.00000 0.00001 0.00001 -3.13686 D72 -0.00319 0.00000 -0.00000 0.00001 0.00001 -0.00319 D73 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D74 0.00616 0.00000 0.00000 0.00001 0.00001 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13659 -0.00000 -0.00000 -0.00001 -0.00001 3.13658 D78 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13567 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00001 -0.00001 0.00399 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03715 0.00000 0.00000 -0.00003 -0.00003 -3.03717 D90 0.10465 0.00000 0.00000 -0.00003 -0.00003 0.10462 D91 0.11002 -0.00000 0.00000 -0.00004 -0.00004 0.10998 D92 -3.03138 -0.00000 0.00000 -0.00004 -0.00004 -3.03142 D93 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00000 -3.12954 D105 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 -0.00000 0.00000 0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 -0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 -0.00000 0.00000 0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.114647D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735920 -1.589762 2.604806 2 9 0 -3.553195 -0.922562 1.742786 3 9 0 -6.929483 -0.949132 -1.488780 4 8 0 -0.781928 0.296160 -1.225523 5 7 0 -2.162951 1.985910 0.796578 6 7 0 1.557645 -1.052117 0.242961 7 7 0 -1.952345 2.722370 -0.314935 8 7 0 -3.769967 3.465115 0.788700 9 7 0 8.637558 0.813737 -1.740309 10 6 0 -1.499926 -0.193394 -0.121963 11 6 0 -0.867512 -1.557396 0.270749 12 6 0 -1.361993 0.809635 1.042932 13 6 0 -2.968107 -0.399164 -0.485158 14 6 0 -0.773078 -2.484157 -0.937964 15 6 0 0.486258 -1.378421 0.890771 16 6 0 -3.928664 -0.756594 0.453171 17 6 0 -3.409655 -0.235991 -1.795247 18 6 0 2.649074 -0.943745 1.072459 19 6 0 -5.261911 -0.947315 0.151729 20 6 0 -4.738718 -0.418108 -2.151147 21 6 0 -3.256353 2.432446 1.429563 22 6 0 2.388539 -1.197926 2.391553 23 6 0 -5.642536 -0.770695 -1.166568 24 6 0 3.943388 -0.573157 0.490927 25 6 0 -2.940979 3.596722 -0.270638 26 6 0 5.117466 -0.564217 1.250503 27 6 0 4.009608 -0.218080 -0.859902 28 6 0 6.324761 -0.207218 0.682308 29 6 0 5.212686 0.139721 -1.438528 30 6 0 6.379294 0.147885 -0.669314 31 6 0 7.625295 0.515459 -1.260732 32 1 0 -1.527388 -1.994833 1.021234 33 1 0 -0.315910 1.101864 1.117495 34 1 0 -1.683404 0.381064 1.987317 35 1 0 -0.090122 -2.060901 -1.669905 36 1 0 -1.751061 -2.613712 -1.398604 37 1 0 -0.399905 -3.460459 -0.633890 38 1 0 -1.005524 1.237527 -1.313825 39 1 0 -2.679824 0.034294 -2.543610 40 1 0 -5.973241 -1.219395 0.915842 41 1 0 -5.075258 -0.290704 -3.168988 42 1 0 -3.627102 1.983735 2.335939 43 1 0 3.062507 -1.175438 3.230302 44 1 0 -3.059358 4.354070 -1.027059 45 1 0 5.093018 -0.845655 2.293881 46 1 0 3.100954 -0.226666 -1.443261 47 1 0 7.228187 -0.204229 1.274682 48 1 0 5.256835 0.414249 -2.482558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425466 0.000000 3 F 8.713568 4.673654 0.000000 4 O 4.531223 4.239819 6.277936 0.000000 5 N 4.945561 3.359658 6.046252 2.975125 0.000000 6 N 2.557852 5.327941 8.662614 3.073744 4.835176 7 N 5.860559 4.481347 6.295216 2.843509 1.349885 8 N 7.010924 4.495441 5.886853 4.798724 2.184173 9 N 9.332348 12.796920 15.668559 9.447730 11.156198 10 C 3.792640 2.867907 5.649727 1.404645 2.456152 11 C 2.831936 3.127748 6.341405 2.383658 3.809157 12 C 3.549338 2.879526 6.363944 2.397086 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824837 14 C 3.953256 4.165819 6.368753 2.795161 4.992181 15 C 1.744968 4.153423 7.799985 2.981814 4.283211 16 C 5.204042 1.353377 3.579547 3.718636 3.279787 17 C 6.195075 3.606891 3.604397 2.740934 3.634373 18 C 2.534874 6.238424 9.915076 4.311596 5.640441 19 C 6.511859 2.334905 2.339246 4.849051 4.315459 20 C 7.345987 4.101543 2.349503 4.125911 4.593795 21 C 5.787711 3.382647 5.783051 4.211410 1.339997 22 C 1.711771 5.983388 10.096753 5.036605 5.778998 23 C 7.455122 3.585073 1.338616 4.976662 4.853898 24 C 3.973641 7.608416 11.058025 5.102012 6.627942 25 C 6.977635 4.985240 6.169022 4.057958 2.083025 26 C 4.699343 8.692015 12.360454 6.455526 7.727462 27 C 4.960116 8.029090 10.981513 4.832902 6.760324 28 C 6.069807 9.960439 13.451358 7.375516 8.767218 29 C 6.275436 9.385621 12.190996 6.000437 7.924905 30 C 6.751811 10.277083 13.379033 7.184321 8.859860 31 C 8.175440 11.663947 14.630058 8.410157 10.109624 32 H 2.791836 2.402977 6.047834 3.294279 4.037416 33 H 3.250122 3.869019 7.398554 2.521124 2.072700 34 H 3.180972 2.292456 6.432264 3.337994 2.055080 35 H 4.379209 4.993511 6.931500 2.496358 5.172700 36 H 4.822949 3.997000 5.440130 3.071894 5.113218 37 H 3.908805 4.693906 7.047907 3.822062 5.900636 38 H 5.136327 4.527636 6.317070 0.971578 2.520617 39 H 6.388353 4.477895 4.487694 2.325497 3.902924 40 H 6.928392 2.574601 2.601855 5.816535 4.980614 41 H 8.294218 5.180874 2.587427 4.749121 5.421275 42 H 5.646073 2.967129 5.842594 4.860754 2.124471 43 H 2.444569 6.785585 11.052638 6.066272 6.574385 44 H 7.932447 5.979863 6.581414 4.657543 3.120477 45 H 4.431102 8.664100 12.603958 6.942978 7.931504 46 H 4.882444 7.410322 10.056524 3.923969 6.133601 47 H 6.770411 10.815421 14.444072 8.406150 9.654987 48 H 7.094788 9.861909 12.302551 6.169340 8.262934 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006188 2.252428 0.000000 9 N 7.585508 10.854520 12.937248 0.000000 10 C 3.196766 2.956959 4.400805 10.315131 0.000000 11 C 2.477391 4.453795 5.823929 10.000649 1.553921 12 C 3.553922 2.418858 3.593682 10.379666 1.543397 13 C 4.630220 3.287055 4.147090 11.736183 1.526371 14 C 2.979529 5.374640 6.881609 10.003996 2.538062 15 C 1.293832 4.921077 6.448699 8.841483 2.524846 16 C 5.498283 4.074190 4.237994 12.852519 2.558661 17 C 5.430877 3.614828 4.528222 12.092985 2.539441 18 C 1.375147 6.044694 7.792475 6.845607 4.382222 19 C 6.820971 4.963627 4.701187 14.137763 3.846535 20 C 6.765938 4.582374 4.965944 13.439159 3.828558 21 C 6.060097 2.197218 1.319436 12.415048 3.519560 22 C 2.308266 6.444927 7.889252 7.756888 4.737827 23 C 7.342246 5.152116 5.027094 14.379175 4.311113 24 C 2.445947 6.802175 8.711611 5.379323 5.490858 25 C 6.489461 1.320549 1.351569 11.998644 4.057551 26 C 3.731690 7.952011 9.769097 4.820245 6.768386 27 C 2.814969 6.669941 8.763881 4.822622 5.558788 28 C 4.861303 8.836711 10.742480 3.501493 7.865924 29 C 4.196094 7.698715 9.833964 3.503586 6.848611 30 C 5.051787 8.727529 10.776703 2.586531 7.905579 31 C 6.444746 9.874015 11.947914 1.159155 9.223281 32 H 3.318411 4.921173 5.907138 10.901390 2.133738 33 H 2.985741 2.712161 4.198044 9.402906 2.148451 34 H 3.949833 3.294603 3.911752 10.982015 2.193793 35 H 2.718794 5.308813 7.079749 9.189173 2.805575 36 H 4.010094 5.448728 6.768488 10.944751 2.747876 37 H 3.225056 6.382725 7.832284 10.058263 3.485087 38 H 3.773047 2.024601 4.126125 9.661807 1.926785 39 H 5.186657 3.566788 4.905430 11.372596 2.703401 40 H 7.562738 5.763674 5.178341 14.988803 4.705345 41 H 7.497770 5.193922 5.610103 13.831205 4.698599 42 H 6.362276 3.221417 2.146823 12.977156 3.912295 43 H 3.347241 7.273950 8.612715 7.729488 5.746119 44 H 7.221947 2.096435 2.142939 12.241753 4.891876 45 H 4.092403 8.317083 9.969996 5.620679 7.051855 46 H 2.430332 5.958671 8.112981 5.641335 4.786964 47 H 5.825668 9.765963 11.604296 3.480338 8.839157 48 H 4.823141 7.873900 10.074328 3.484223 7.182998 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515034 2.525047 0.000000 14 C 1.526037 3.888423 3.061107 0.000000 15 C 1.499717 2.868235 3.845096 2.480494 0.000000 16 C 3.169419 3.064098 1.389564 3.857130 4.479922 17 C 3.532272 3.652604 1.392093 3.569414 4.868057 18 C 3.658645 4.377656 5.854525 4.257440 2.213533 19 C 4.438143 4.369265 2.442873 4.868155 5.811496 20 C 4.706357 4.807470 2.431242 4.633214 6.121752 21 C 4.792520 2.524202 3.430344 5.995399 5.368439 22 C 3.902422 4.462686 6.132467 4.768217 2.429732 23 C 5.048330 5.069752 2.784766 5.167187 6.493388 24 C 4.915482 5.510344 6.982247 5.285707 3.572124 25 C 5.581873 3.462155 4.001733 6.490162 6.151981 26 C 6.145428 6.626760 8.271412 6.570698 4.715975 27 C 5.182513 5.790602 6.990117 5.292947 4.101858 28 C 7.329471 7.762101 9.367882 7.628175 5.958463 29 C 6.539926 7.059237 8.253768 6.554744 5.483567 30 C 7.503859 7.955955 9.365206 7.626024 6.284214 31 C 8.875242 9.282497 10.661061 8.923819 7.692957 32 H 1.090878 2.809425 2.625081 2.155661 2.109919 33 H 2.844804 1.088690 3.443216 4.158540 2.616618 34 H 2.714759 1.085744 2.893502 4.194693 3.000939 35 H 2.150346 4.149352 3.528143 1.086882 2.712020 36 H 2.164070 4.222769 2.686970 1.088772 3.431148 37 H 2.158397 4.687329 3.998663 1.088525 2.728509 38 H 3.215823 2.421666 2.686480 3.747830 3.732136 39 H 3.706558 3.898861 2.123256 3.543497 4.880042 40 H 5.157409 5.039517 3.415613 5.663737 6.461506 41 H 5.580451 5.721832 3.413912 5.319535 6.971028 42 H 4.941655 2.860262 3.751143 6.231047 5.505664 43 H 4.934561 5.319896 7.125696 5.813682 3.485924 44 H 6.436919 4.441726 4.784895 7.210850 7.007918 45 H 6.334631 6.780267 8.538393 6.894969 4.845079 46 H 4.522984 5.212770 6.146642 4.512173 3.689292 47 H 8.269177 8.652908 10.348887 8.608956 6.854175 48 H 6.998265 7.509614 8.502995 6.866323 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609477 6.740390 0.000000 19 C 1.380140 2.779847 7.964386 0.000000 20 C 2.748314 1.387890 8.077587 2.420130 0.000000 21 C 3.402252 4.188491 6.811773 4.132542 4.810877 22 C 6.622625 7.216209 1.368392 7.975525 8.487758 23 C 2.358200 2.380525 8.590343 1.383466 1.382244 24 C 7.874280 7.707627 1.466548 9.219142 9.076539 25 C 4.522255 4.151360 7.325875 5.119902 4.784040 26 C 9.083239 9.060691 2.503737 10.444402 10.427701 27 C 8.064138 7.478011 2.472178 9.355012 8.845368 28 C 10.270688 10.044797 3.769000 11.622401 11.422500 29 C 9.377963 8.637892 3.748474 10.650246 9.992469 30 C 10.408269 9.860964 4.259104 11.721400 11.230600 31 C 11.749449 11.073414 5.686460 13.046640 12.431138 32 H 2.760808 3.816938 4.307000 3.974921 4.781496 33 H 4.116696 4.454793 3.602454 5.440107 5.705748 34 H 2.947722 4.203390 4.621953 4.235526 5.205814 35 H 4.576360 3.790159 4.033831 5.595161 4.953767 36 H 3.408799 2.926059 5.315650 4.184075 3.783266 37 H 4.576541 4.561199 4.306014 5.529213 5.512102 38 H 3.955192 2.860571 4.879384 5.003819 4.168809 39 H 3.341527 1.079702 6.513806 3.859480 2.144234 40 H 2.146752 3.858635 8.628142 1.078836 3.401842 41 H 3.827763 2.159721 8.836382 3.390154 1.079580 42 H 3.338437 4.694802 7.039667 4.004301 5.209460 43 H 7.534213 8.247883 2.209274 8.878377 9.507505 44 H 5.391258 4.667063 8.066040 5.860500 5.182422 45 H 9.207980 9.454528 2.733926 10.574673 10.798338 46 H 7.300192 6.520123 2.654665 8.544052 7.873894 47 H 11.200684 11.071999 4.642850 12.562474 12.449453 48 H 9.714051 8.717985 4.613319 10.928740 10.035624 21 22 23 24 25 21 C 0.000000 22 C 6.780105 0.000000 23 C 4.763809 8.794368 0.000000 24 C 7.858177 2.533826 9.730172 0.000000 25 C 2.084630 7.647201 5.213007 8.084700 0.000000 26 C 8.895667 3.025000 11.030073 1.398391 9.195968 27 C 8.066047 3.762968 9.672813 1.398286 7.950510 28 C 9.966140 4.404187 12.122377 2.416914 10.061411 29 C 9.230772 4.943139 10.896727 2.417045 8.932921 30 C 10.122756 5.206365 12.067123 2.792794 9.945899 31 C 11.372017 6.610483 13.330356 4.220169 11.050819 32 H 4.770414 4.224609 4.818655 5.677304 5.910386 33 H 3.242536 3.771777 6.090679 4.619513 3.878430 34 H 2.644508 4.386039 5.191172 5.900043 4.125568 35 H 6.310458 4.835693 5.722524 4.811630 6.487992 36 H 5.977302 5.788439 4.312091 6.337266 6.423217 37 H 6.866109 4.695507 5.916397 5.335347 7.509515 38 H 3.744360 5.583988 5.055345 5.570227 3.224907 39 H 4.676497 7.180704 3.364805 7.310564 4.233852 40 H 4.580539 8.491028 2.155720 9.946744 5.813548 41 H 5.645408 9.351521 2.135856 9.737080 5.297893 42 H 1.077179 6.805439 4.890441 8.200859 3.141136 43 H 7.495830 1.076215 9.760843 2.939876 8.430417 44 H 3.125130 8.496537 5.740687 8.695993 1.076922 45 H 9.011381 2.729073 11.279736 2.155586 9.531872 46 H 7.465878 4.019537 8.764766 2.137951 7.245571 47 H 10.812105 5.065277 13.112441 3.397100 10.965728 48 H 9.583954 5.880748 11.042292 3.397312 9.067794 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419716 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800979 6.111780 8.060191 7.485676 8.364497 33 H 5.684637 4.935834 6.782447 6.166388 6.994892 34 H 6.905671 6.393435 8.135098 7.703942 8.492300 35 H 6.155308 4.567262 7.079531 5.745959 6.908926 36 H 7.641653 6.262153 8.679879 7.488441 8.617480 37 H 6.510034 5.477948 7.585320 6.716391 7.679775 38 H 6.878450 5.241792 7.733363 6.315605 7.492547 39 H 8.692022 6.902685 9.568041 7.970196 9.251676 40 H 11.115082 10.188875 12.341795 11.511526 12.528659 41 H 11.112981 9.374004 12.033282 10.441339 11.732327 42 H 9.172661 8.566255 10.323485 9.787177 10.608009 43 H 2.918227 4.306194 4.251120 5.305741 5.287652 44 H 9.810061 8.420378 10.573030 9.292833 10.339638 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861680 2.142062 3.397509 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310389 3.326632 0.000000 34 H 9.860008 2.569542 1.773748 0.000000 35 H 8.144489 3.051611 4.221808 4.677287 0.000000 36 H 9.885685 2.507719 4.711254 4.520810 1.771418 37 H 8.978011 2.481675 4.887658 4.824458 1.768631 38 H 8.661134 4.021566 2.530867 3.477152 3.441566 39 H 10.395805 4.260702 4.486813 4.652139 3.443800 40 H 13.880467 4.514203 6.118358 4.702364 6.481151 41 H 12.868387 5.748861 6.554737 6.208336 5.498402 42 H 11.904130 4.686817 3.636797 2.543237 6.701947 43 H 6.621748 5.159314 4.589527 5.146978 5.893653 44 H 11.355674 6.844779 4.764710 5.173440 7.097990 45 H 4.571688 6.838861 5.867982 6.893382 6.637271 46 H 4.588434 5.533687 4.471848 5.918469 3.687648 47 H 2.665327 8.940391 7.657937 8.959178 8.104040 48 H 2.666965 8.006617 6.669984 8.255169 5.947834 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923653 4.785411 0.000000 39 H 3.030772 4.588939 2.400713 0.000000 40 H 5.012743 6.203718 5.973784 4.938233 0.000000 41 H 4.425033 6.191365 4.726506 2.496964 4.284236 42 H 6.213120 6.990990 4.555247 5.339256 4.216763 43 H 6.831239 5.669356 6.558991 8.232610 9.327561 44 H 7.099273 8.264026 3.743435 4.593957 6.582484 45 H 7.975079 6.751388 7.385621 9.197429 11.157991 46 H 5.407590 4.834098 4.361625 5.890353 9.428250 47 H 9.673622 8.510786 8.750602 10.620967 13.245265 48 H 7.710649 7.101383 6.423463 7.945983 11.846204 41 42 43 44 45 41 H 0.000000 42 H 6.129801 0.000000 43 H 10.390230 7.451921 0.000000 44 H 5.497785 4.153381 9.283200 0.000000 45 H 11.556156 9.167754 2.260225 10.223845 0.000000 46 H 8.356595 8.027139 4.769050 7.688030 4.279918 47 H 13.081607 11.124332 4.703253 11.485194 2.451355 48 H 10.378839 10.227685 6.322891 9.316638 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477648 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464600438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066281477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3169 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3168 613. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000003773 -0.000002366 2 9 -0.000000008 -0.000003738 -0.000001149 3 9 -0.000000383 -0.000000541 -0.000001910 4 8 -0.000000135 0.000001619 0.000000311 5 7 -0.000000957 -0.000002044 0.000003339 6 7 0.000000280 0.000000211 -0.000001095 7 7 -0.000001198 0.000000358 0.000004077 8 7 -0.000001408 -0.000002257 0.000004442 9 7 -0.000000624 0.000005588 0.000001909 10 6 -0.000000200 -0.000001131 0.000000520 11 6 0.000000569 -0.000000389 -0.000002298 12 6 -0.000000518 -0.000002645 0.000001256 13 6 0.000000094 -0.000000418 -0.000001152 14 6 0.000000899 0.000001441 -0.000003191 15 6 0.000000640 -0.000000896 -0.000001771 16 6 0.000000635 -0.000002020 -0.000001227 17 6 0.000000441 0.000001435 0.000000019 18 6 0.000000449 -0.000000783 -0.000001388 19 6 -0.000000647 -0.000002269 -0.000001868 20 6 -0.000000062 0.000001274 -0.000000854 21 6 -0.000000361 -0.000003712 0.000003251 22 6 -0.000000008 -0.000002329 -0.000001216 23 6 0.000001629 -0.000000192 -0.000000534 24 6 -0.000000109 0.000000733 -0.000000886 25 6 -0.000001386 -0.000000520 0.000004842 26 6 0.000000255 0.000000162 -0.000000590 27 6 -0.000000011 0.000002594 0.000000631 28 6 -0.000000212 0.000001387 -0.000000140 29 6 0.000000353 0.000004011 0.000000768 30 6 -0.000000317 0.000003225 0.000000933 31 6 0.000000484 0.000004747 0.000001046 32 1 0.000000861 -0.000002166 -0.000002781 33 1 -0.000000479 -0.000001665 0.000001505 34 1 -0.000000163 -0.000003206 0.000000730 35 1 0.000000766 0.000002341 -0.000002826 36 1 0.000000889 0.000001365 -0.000003756 37 1 0.000001284 0.000000726 -0.000004852 38 1 -0.000000134 0.000001391 0.000002062 39 1 0.000000030 0.000002574 -0.000000047 40 1 0.000000563 -0.000003526 -0.000001824 41 1 0.000000222 0.000002693 -0.000000455 42 1 -0.000000976 -0.000004753 0.000002954 43 1 0.000000201 -0.000003387 -0.000001301 44 1 -0.000001731 0.000000429 0.000006320 45 1 0.000000173 -0.000001451 -0.000000649 46 1 0.000000047 0.000003205 -0.000000112 47 1 -0.000000024 0.000000805 0.000000266 48 1 -0.000000079 0.000005498 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000002000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000840 RMS 0.000000166 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.16D-10 DEPred=-1.11D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.27D-04 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00151 0.00229 0.00359 0.00513 0.00599 Eigenvalues --- 0.00855 0.00970 0.01360 0.01419 0.01586 Eigenvalues --- 0.01846 0.01867 0.01913 0.02092 0.02117 Eigenvalues --- 0.02121 0.02180 0.02188 0.02217 0.02226 Eigenvalues --- 0.02226 0.02233 0.02251 0.02255 0.02260 Eigenvalues --- 0.02291 0.02292 0.02318 0.02320 0.02333 Eigenvalues --- 0.02483 0.02489 0.02544 0.03122 0.04006 Eigenvalues --- 0.04337 0.04944 0.05225 0.05552 0.05678 Eigenvalues --- 0.05760 0.05772 0.05960 0.06574 0.06899 Eigenvalues --- 0.07266 0.08096 0.08377 0.09130 0.12923 Eigenvalues --- 0.14753 0.15416 0.15962 0.15989 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16014 Eigenvalues --- 0.16049 0.16072 0.16217 0.16829 0.17292 Eigenvalues --- 0.18817 0.19187 0.20020 0.22018 0.22415 Eigenvalues --- 0.22527 0.22975 0.23388 0.23966 0.24140 Eigenvalues --- 0.24556 0.24825 0.24928 0.25057 0.25102 Eigenvalues --- 0.25203 0.25464 0.25699 0.25854 0.27586 Eigenvalues --- 0.28728 0.29195 0.29988 0.31654 0.32161 Eigenvalues --- 0.32889 0.33187 0.33537 0.34526 0.34969 Eigenvalues --- 0.34981 0.35014 0.35265 0.35511 0.35885 Eigenvalues --- 0.35928 0.35968 0.35994 0.36038 0.36061 Eigenvalues --- 0.36147 0.36180 0.36398 0.36502 0.36647 Eigenvalues --- 0.38232 0.40332 0.41514 0.42194 0.42894 Eigenvalues --- 0.43791 0.44917 0.45063 0.45939 0.46496 Eigenvalues --- 0.47054 0.47433 0.48143 0.48187 0.48317 Eigenvalues --- 0.48839 0.49094 0.50028 0.52283 0.53246 Eigenvalues --- 0.53574 0.54480 0.55718 0.56943 0.60997 Eigenvalues --- 0.63362 0.66629 1.29164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.70163142D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51110637D-03 Quartic linear search produced a step of 0.16370. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65439 0.00000 -0.00000 -0.00000 -0.00000 2.65439 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93649 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86654 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 -0.00000 0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 0.00000 1.93175 A15 1.93702 -0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85424 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93028 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12903 -0.00000 -0.00000 0.00000 -0.00000 2.12903 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09718 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00001 0.00001 0.00545 D2 -3.12734 0.00000 -0.00000 0.00001 0.00001 -3.12734 D3 -0.00507 -0.00000 0.00000 -0.00001 -0.00001 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87253 0.00000 0.00000 0.00002 0.00003 -2.87250 D6 -0.79572 0.00000 0.00000 0.00002 0.00003 -0.79570 D7 1.32847 0.00000 0.00000 0.00002 0.00003 1.32849 D8 3.02553 -0.00000 -0.00000 -0.00002 -0.00002 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01570 -0.00000 -0.00000 -0.00003 -0.00003 -1.01573 D11 1.05768 -0.00000 -0.00000 -0.00003 -0.00003 1.05765 D12 3.12710 -0.00000 -0.00000 -0.00003 -0.00003 3.12707 D13 1.96354 -0.00000 -0.00001 -0.00004 -0.00005 1.96349 D14 -2.24627 -0.00000 -0.00001 -0.00005 -0.00005 -2.24632 D15 -0.17685 -0.00000 -0.00001 -0.00005 -0.00005 -0.17690 D16 -0.02215 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01448 0.00000 0.00000 0.00001 0.00002 -3.01447 D19 0.13163 -0.00000 0.00000 0.00002 0.00002 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D23 -3.13660 0.00000 -0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 0.00000 0.00000 -0.90840 D31 1.24180 -0.00000 0.00000 -0.00000 0.00000 1.24180 D32 -2.99092 -0.00000 0.00000 0.00000 0.00000 -2.99092 D33 -2.96974 0.00000 0.00000 0.00000 0.00000 -2.96974 D34 -0.81954 0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23093 D36 1.18635 -0.00000 0.00000 0.00000 0.00000 1.18636 D37 -2.94663 -0.00000 0.00000 -0.00000 -0.00000 -2.94663 D38 -0.89616 -0.00000 0.00000 -0.00000 0.00000 -0.89616 D39 1.28858 0.00000 -0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 -0.00000 -0.00000 -0.00001 -2.89692 D42 -2.94912 -0.00000 -0.00000 -0.00001 -0.00001 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00001 -0.00001 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00001 -0.00001 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 0.00000 -0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21344 -0.00000 -0.00000 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 0.00001 0.00001 1.12838 D55 -0.97009 -0.00000 0.00000 0.00001 0.00001 -0.97008 D56 -3.06617 -0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.03594 0.00000 0.00000 0.00001 0.00001 -1.03593 D58 -3.13441 0.00000 0.00000 0.00001 0.00001 -3.13440 D59 1.05270 0.00000 0.00000 0.00001 0.00001 1.05271 D60 -3.10999 0.00000 0.00000 0.00001 0.00001 -3.10998 D61 1.07473 0.00000 0.00000 0.00001 0.00001 1.07474 D62 -1.02134 0.00000 0.00000 0.00001 0.00001 -1.02134 D63 1.85362 0.00000 -0.00000 0.00002 0.00001 1.85363 D64 -1.27816 0.00000 -0.00000 0.00001 0.00001 -1.27815 D65 -2.27087 -0.00000 -0.00000 0.00001 0.00001 -2.27086 D66 0.88054 -0.00000 -0.00000 0.00001 0.00001 0.88055 D67 -0.17793 -0.00000 -0.00000 0.00001 0.00001 -0.17792 D68 2.97348 -0.00000 -0.00000 0.00001 0.00001 2.97349 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13686 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 -0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00399 0.00000 -0.00000 0.00001 0.00001 0.00400 D86 -3.13615 0.00000 -0.00000 0.00001 0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 0.00000 -0.00000 0.00004 0.00003 -3.03714 D90 0.10462 0.00000 -0.00000 0.00004 0.00003 0.10465 D91 0.10998 0.00000 -0.00001 0.00005 0.00004 0.11002 D92 -3.03142 0.00000 -0.00001 0.00005 0.00004 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 -0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 -0.00000 0.00001 0.00000 0.01226 D103 0.00365 -0.00000 -0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 -0.00000 0.00000 0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.603490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589792 2.604811 2 9 0 -3.553200 -0.922554 1.742799 3 9 0 -6.929488 -0.949120 -1.488768 4 8 0 -0.781927 0.296135 -1.225519 5 7 0 -2.162927 1.985912 0.796565 6 7 0 1.557639 -1.052125 0.242967 7 7 0 -1.952286 2.722380 -0.314937 8 7 0 -3.769951 3.465111 0.788636 9 7 0 8.637535 0.813787 -1.740310 10 6 0 -1.499925 -0.193408 -0.121955 11 6 0 -0.867516 -1.557410 0.270760 12 6 0 -1.361984 0.809629 1.042932 13 6 0 -2.968108 -0.399171 -0.485148 14 6 0 -0.773087 -2.484171 -0.937951 15 6 0 0.486256 -1.378436 0.890778 16 6 0 -3.928667 -0.756592 0.453182 17 6 0 -3.409656 -0.235998 -1.795237 18 6 0 2.649071 -0.943754 1.072462 19 6 0 -5.261916 -0.947306 0.151742 20 6 0 -4.738720 -0.418107 -2.151135 21 6 0 -3.256355 2.432440 1.429511 22 6 0 2.388538 -1.197940 2.391556 23 6 0 -5.642539 -0.770688 -1.166555 24 6 0 3.943380 -0.573156 0.490929 25 6 0 -2.940926 3.596726 -0.270673 26 6 0 5.117468 -0.564254 1.250492 27 6 0 4.009588 -0.218029 -0.859887 28 6 0 6.324758 -0.207242 0.682296 29 6 0 5.212661 0.139785 -1.438514 30 6 0 6.379278 0.147912 -0.669313 31 6 0 7.625275 0.515499 -1.260732 32 1 0 -1.527391 -1.994844 1.021247 33 1 0 -0.315899 1.101849 1.117494 34 1 0 -1.683400 0.381071 1.987321 35 1 0 -0.090125 -2.060922 -1.669891 36 1 0 -1.751069 -2.613719 -1.398595 37 1 0 -0.399924 -3.460477 -0.633876 38 1 0 -1.005497 1.237509 -1.313813 39 1 0 -2.679824 0.034278 -2.543603 40 1 0 -5.973246 -1.219380 0.915857 41 1 0 -5.075259 -0.290705 -3.168977 42 1 0 -3.627133 1.983719 2.335871 43 1 0 3.062507 -1.175447 3.230305 44 1 0 -3.059282 4.354078 -1.027093 45 1 0 5.093030 -0.845734 2.293859 46 1 0 3.100926 -0.226588 -1.443237 47 1 0 7.228192 -0.204285 1.274659 48 1 0 5.256800 0.414353 -2.482534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531228 4.239819 6.277934 0.000000 5 N 4.945579 3.359671 6.046260 2.975118 0.000000 6 N 2.557852 5.327942 8.662612 3.073732 4.835158 7 N 5.860566 4.481378 6.295263 2.843512 1.349886 8 N 7.010952 4.495443 5.886822 4.798699 2.184175 9 N 9.332348 12.796912 15.668545 9.447711 11.156146 10 C 3.792646 2.867909 5.649728 1.404644 2.456152 11 C 2.831936 3.127753 6.341408 2.383654 3.809159 12 C 3.549353 2.879531 6.363945 2.397084 1.444246 13 C 4.968428 2.362205 4.123376 2.410598 2.824841 14 C 3.953251 4.165825 6.368756 2.795153 4.992178 15 C 1.744969 4.153429 7.799987 2.981810 4.283209 16 C 5.204051 1.353378 3.579548 3.718634 3.279798 17 C 6.195080 3.606891 3.604397 2.740931 3.634371 18 C 2.534874 6.238427 9.915075 4.311588 5.640425 19 C 6.511868 2.334905 2.339246 4.849050 4.315471 20 C 7.345992 4.101542 2.349503 4.125908 4.593795 21 C 5.787743 3.382639 5.783010 4.211386 1.339997 22 C 1.711771 5.983392 10.096754 5.036601 5.778992 23 C 7.455128 3.585072 1.338617 4.976659 4.853904 24 C 3.973641 7.608415 11.058020 5.101999 6.627913 25 C 6.977650 4.985262 6.169043 4.057943 2.083026 26 C 4.699343 8.692021 12.360453 6.455522 7.727454 27 C 4.960115 8.029078 10.981500 4.832874 6.760261 28 C 6.069808 9.960442 13.451354 7.375509 8.767200 29 C 6.275435 9.385608 12.190981 6.000409 7.924839 30 C 6.751811 10.277077 13.379022 7.184303 8.859815 31 C 8.175440 11.663940 14.630045 8.410138 10.109574 32 H 2.791834 2.402987 6.047839 3.294277 4.037426 33 H 3.250135 3.869022 7.398556 2.521124 2.072698 34 H 3.180994 2.292462 6.432266 3.337995 2.055082 35 H 4.379201 4.993519 6.931508 2.496353 5.172696 36 H 4.822947 3.997008 5.440132 3.071879 5.113214 37 H 3.908799 4.693910 7.047905 3.822055 5.900636 38 H 5.136321 4.527641 6.317089 0.971578 2.520604 39 H 6.388357 4.477896 4.487693 2.325495 3.902919 40 H 6.928401 2.574599 2.601857 5.816534 4.980628 41 H 8.294222 5.180873 2.587426 4.749117 5.421272 42 H 5.646112 2.967090 5.842513 4.860724 2.124469 43 H 2.444567 6.785588 11.052639 6.066267 6.574378 44 H 7.932459 5.979891 6.581454 4.657533 3.120479 45 H 4.431104 8.664113 12.603963 6.942983 7.931521 46 H 4.882443 7.410303 10.056507 3.923926 6.133516 47 H 6.770411 10.815428 14.444071 8.406148 9.654981 48 H 7.094786 9.861890 12.302530 6.169303 8.262847 6 7 8 9 10 6 N 0.000000 7 N 5.184373 0.000000 8 N 7.006169 2.252428 0.000000 9 N 7.585508 10.854433 12.937187 0.000000 10 C 3.196758 2.956973 4.400790 10.315115 0.000000 11 C 2.477390 4.453804 5.823920 10.000648 1.553921 12 C 3.553910 2.418859 3.593683 10.379635 1.543397 13 C 4.630215 3.287088 4.147066 11.736168 1.526371 14 C 2.979531 5.374647 6.881588 10.004005 2.538059 15 C 1.293832 4.921069 6.448696 8.841483 2.524843 16 C 5.498280 4.074228 4.237982 12.852507 2.558661 17 C 5.430871 3.614861 4.528181 12.092968 2.539440 18 C 1.375147 6.044659 7.792464 6.845607 4.382216 19 C 6.820970 4.963672 4.701171 14.137752 3.846537 20 C 6.765933 4.582412 4.965899 13.439142 3.828558 21 C 6.060084 2.197217 1.319437 12.415007 3.519541 22 C 2.308266 6.444902 7.889258 7.756889 4.737824 23 C 7.342243 5.152160 5.027062 14.379161 4.311113 24 C 2.445947 6.802121 8.711585 5.379324 5.490848 25 C 6.489432 1.320549 1.351570 11.998556 4.057550 26 C 3.731689 7.951977 9.769100 4.820246 6.768384 27 C 2.814970 6.669851 8.763811 4.822622 5.558766 28 C 4.861302 8.836663 10.742470 3.501493 7.865919 29 C 4.196095 7.698616 9.833886 3.503586 6.848588 30 C 5.051786 8.727452 10.776655 2.586532 7.905564 31 C 6.444747 9.873931 11.947858 1.159155 9.223266 32 H 3.318411 4.921191 5.907139 10.901391 2.133738 33 H 2.985724 2.712147 4.198051 9.402872 2.148451 34 H 3.949830 3.294605 3.911757 10.981993 2.193795 35 H 2.718791 5.308816 7.079726 9.189176 2.805576 36 H 4.010093 5.448739 6.768459 10.944755 2.747870 37 H 3.225068 6.382733 7.832267 10.058289 3.485084 38 H 3.773017 2.024599 4.126101 9.661755 1.926786 39 H 5.186650 3.566813 4.905385 11.372578 2.703402 40 H 7.562737 5.763719 5.178335 14.988793 4.705345 41 H 7.497764 5.193957 5.610052 13.831186 4.698598 42 H 6.362269 3.221416 2.146824 12.977137 3.912263 43 H 3.347241 7.273922 8.612724 7.729489 5.746115 44 H 7.221914 2.096436 2.142938 12.241645 4.891880 45 H 4.092400 8.317074 9.970031 5.620680 7.051861 46 H 2.430335 5.958559 8.112882 5.641335 4.786932 47 H 5.825666 9.765928 11.604303 3.480339 8.839156 48 H 4.823143 7.873778 10.074221 3.484223 7.182969 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525047 0.000000 14 C 1.526036 3.888421 3.061106 0.000000 15 C 1.499717 2.868235 3.845095 2.480493 0.000000 16 C 3.169422 3.064101 1.389564 3.857132 4.479924 17 C 3.532273 3.652602 1.392093 3.569414 4.868056 18 C 3.658645 4.377646 5.854521 4.257442 2.213533 19 C 4.438146 4.369268 2.442874 4.868159 5.811499 20 C 4.706359 4.807468 2.431242 4.633215 6.121751 21 C 4.792510 2.524202 3.430310 5.995378 5.368439 22 C 3.902420 4.462683 6.132464 4.768216 2.429731 23 C 5.048332 5.069752 2.784766 5.167190 6.493389 24 C 4.915481 5.510326 6.982239 5.285711 3.572123 25 C 5.581872 3.462156 4.001741 6.490154 6.151973 26 C 6.145426 6.626759 8.271410 6.570692 4.715974 27 C 5.182513 5.790560 6.990098 5.292964 4.101858 28 C 7.329469 7.762093 9.367877 7.628172 5.958462 29 C 6.539927 7.059194 8.253748 6.554761 5.483567 30 C 7.503858 7.955928 9.365193 7.626032 6.284213 31 C 8.875242 9.282468 10.661047 8.923828 7.692957 32 H 1.090878 2.809430 2.625083 2.155661 2.109918 33 H 2.844802 1.088690 3.443216 4.158535 2.616613 34 H 2.714767 1.085744 2.893503 4.194699 3.000946 35 H 2.150346 4.149350 3.528147 1.086882 2.712015 36 H 2.164070 4.222766 2.686966 1.088772 3.431147 37 H 2.158396 4.687330 3.998660 1.088525 2.728513 38 H 3.215818 2.421654 2.686493 3.747825 3.732119 39 H 3.706558 3.898860 2.123257 3.543495 4.880040 40 H 5.157412 5.039520 3.415613 5.663740 6.461508 41 H 5.580452 5.721829 3.413911 5.319535 6.971027 42 H 4.941636 2.860258 3.751084 6.231014 5.505665 43 H 4.934559 5.319892 7.125693 5.813682 3.485923 44 H 6.436921 4.441727 4.784913 7.210845 7.007908 45 H 6.334628 6.780284 8.538398 6.894954 4.845077 46 H 4.522987 5.212711 6.146617 4.512203 3.689293 47 H 8.269174 8.652909 10.348885 8.608948 6.854174 48 H 6.998266 7.509558 8.502969 6.866347 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609476 6.740385 0.000000 19 C 1.380141 2.779848 7.964386 0.000000 20 C 2.748313 1.387890 8.077583 2.420130 0.000000 21 C 3.402226 4.188444 6.811771 4.132511 4.810827 22 C 6.622625 7.216206 1.368392 7.975527 8.487756 23 C 2.358200 2.380526 8.590340 1.383465 1.382245 24 C 7.874275 7.707618 1.466547 9.219138 9.076531 25 C 4.522275 4.151358 7.325847 5.119927 4.784045 26 C 9.083240 9.060687 2.503737 10.444404 10.427697 27 C 8.064123 7.477993 2.472177 9.354999 8.845351 28 C 10.270687 10.044790 3.769000 11.622400 11.422493 29 C 9.377947 8.637871 3.748474 10.650232 9.992450 30 C 10.408259 9.860950 4.259104 11.721392 11.230586 31 C 11.749438 11.073398 5.686460 13.046630 12.431123 32 H 2.760814 3.816941 4.307000 3.974927 4.781500 33 H 4.116698 4.454792 3.602439 5.440110 5.705747 34 H 2.947725 4.203389 4.621951 4.235530 5.205813 35 H 4.576366 3.790165 4.033827 5.595169 4.953774 36 H 3.408802 2.926054 5.315650 4.184079 3.783264 37 H 4.576541 4.561196 4.306025 5.529213 5.512100 38 H 3.955203 2.860589 4.879353 5.003835 4.168828 39 H 3.341527 1.079702 6.513801 3.859480 2.144233 40 H 2.146752 3.858635 8.628142 1.078836 3.401843 41 H 3.827762 2.159720 8.836377 3.390154 1.079580 42 H 3.338374 4.694731 7.039676 4.004228 5.209378 43 H 7.534213 8.247880 2.209274 8.878378 9.507502 44 H 5.391288 4.667077 8.066006 5.860538 5.182444 45 H 9.207988 9.454530 2.733926 10.574681 10.798340 46 H 7.300171 6.520098 2.654665 8.544034 7.873872 47 H 11.200686 11.071995 4.642849 12.562476 12.449449 48 H 9.714028 8.717958 4.613318 10.928719 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763766 8.794368 0.000000 24 C 7.858163 2.533826 9.730166 0.000000 25 C 2.084630 7.647188 5.213024 8.084654 0.000000 26 C 8.895680 3.025002 11.030071 1.398391 9.195945 27 C 8.065993 3.762965 9.672798 1.398285 7.950420 28 C 9.966142 4.404189 12.122373 2.416914 10.061373 29 C 9.230713 4.943138 10.896710 2.417045 8.932820 30 C 10.122725 5.206365 12.067111 2.792794 9.945826 31 C 11.371980 6.610483 13.330343 4.220170 11.050737 32 H 4.770412 4.224607 4.818660 5.677303 5.910397 33 H 3.242546 3.771770 6.090679 4.619489 3.878426 34 H 2.644513 4.386042 5.191172 5.900033 4.125572 35 H 6.310437 4.835686 5.722531 4.811627 6.487978 36 H 5.977272 5.788439 4.312093 6.337267 6.423207 37 H 6.866093 4.695512 5.916395 5.335363 7.509509 38 H 3.744335 5.583963 5.055363 5.570187 3.224892 39 H 4.676452 7.180700 3.364805 7.310554 4.233842 40 H 4.580516 8.491030 2.155721 9.946740 5.813578 41 H 5.645354 9.351518 2.135857 9.737071 5.297892 42 H 1.077179 6.805466 4.890359 8.200859 3.141137 43 H 7.495847 1.076215 9.760842 2.939876 8.430403 44 H 3.125129 8.496518 5.740722 8.695936 1.076922 45 H 9.011423 2.729078 11.279740 2.155586 9.531879 46 H 7.465798 4.019535 8.764747 2.137951 7.245455 47 H 10.812123 5.065279 13.112439 3.397100 10.965705 48 H 9.583871 5.880745 11.042270 3.397312 9.067665 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111781 8.060190 7.485678 8.364498 33 H 5.684633 4.935782 6.782436 6.166337 6.994860 34 H 6.905676 6.393405 8.135097 7.703910 8.492282 35 H 6.155296 4.567275 7.079522 5.745971 6.908928 36 H 7.641646 6.262164 8.679874 7.488452 8.617483 37 H 6.510035 5.477987 7.585327 6.716431 7.679799 38 H 6.878423 5.241728 7.733331 6.315540 7.492497 39 H 8.692017 6.902665 9.568033 7.970174 9.251660 40 H 11.115084 10.188863 12.341794 11.511512 12.528652 41 H 11.112975 9.373986 12.033273 10.441319 11.732312 42 H 9.172691 8.566217 10.323506 9.787137 10.607997 43 H 2.918232 4.306191 4.251124 5.305739 5.287652 44 H 9.810026 8.420276 10.572978 9.292717 10.339549 45 H 1.080945 3.393225 2.126490 3.862145 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761176 0.000000 33 H 8.310355 3.326632 0.000000 34 H 9.859987 2.569555 1.773747 0.000000 35 H 8.144492 3.051610 4.221802 4.677292 0.000000 36 H 9.885689 2.507723 4.711248 4.520816 1.771418 37 H 8.978037 2.481673 4.887656 4.824467 1.768631 38 H 8.661082 4.021565 2.530850 3.477143 3.441562 39 H 10.395788 4.260704 4.486812 4.652139 3.443804 40 H 13.880458 4.514208 6.118361 4.702368 6.481158 41 H 12.868370 5.748864 6.554735 6.208334 5.498409 42 H 11.904113 4.686802 3.636813 2.543239 6.701917 43 H 6.621749 5.159313 4.589518 5.146978 5.893646 44 H 11.355573 6.844793 4.764703 5.173444 7.097980 45 H 4.571688 6.838857 5.868000 6.893404 6.637250 46 H 4.588435 5.533691 4.471776 5.918425 3.687677 47 H 2.665327 8.940389 7.657936 8.959185 8.104026 48 H 2.666965 8.006620 6.669919 8.255125 5.947855 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923649 4.785406 0.000000 39 H 3.030762 4.588935 2.400733 0.000000 40 H 5.012748 6.203718 5.973798 4.938234 0.000000 41 H 4.425030 6.191361 4.726525 2.496961 4.284237 42 H 6.213074 6.990963 4.555216 5.339193 4.216697 43 H 6.831240 5.669363 6.558965 8.232606 9.327563 44 H 7.099269 8.264023 3.743427 4.593959 6.582528 45 H 7.975066 6.751374 7.385610 9.197430 11.158000 46 H 5.407610 4.834155 4.361542 5.890326 9.428232 47 H 9.673613 8.510784 8.750577 10.620961 13.245268 48 H 7.710666 7.101434 6.423384 7.945955 11.846184 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.390227 7.451955 0.000000 44 H 5.497803 4.153382 9.283177 0.000000 45 H 11.556156 9.167814 2.260236 10.223843 0.000000 46 H 8.356573 8.027073 4.769046 7.687903 4.279918 47 H 13.081601 11.124370 4.703258 11.485158 2.451355 48 H 10.378813 10.227620 6.322888 9.316489 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892381 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2476070242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2077751003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2689 1509. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000002973 -0.000002615 2 9 0.000000208 -0.000003773 -0.000001443 3 9 0.000000209 -0.000000427 -0.000001647 4 8 0.000000360 0.000001916 -0.000000169 5 7 -0.000001147 -0.000001688 0.000002858 6 7 0.000000650 0.000000333 -0.000000995 7 7 -0.000000975 -0.000000334 0.000003296 8 7 -0.000001076 -0.000003237 0.000004553 9 7 -0.000000531 0.000005650 0.000001880 10 6 -0.000000474 -0.000001052 0.000000583 11 6 0.000000474 -0.000000409 -0.000002406 12 6 -0.000000435 -0.000002127 0.000001672 13 6 0.000000128 -0.000000213 -0.000001088 14 6 0.000000812 0.000000846 -0.000003594 15 6 0.000000684 -0.000001455 -0.000001275 16 6 0.000000041 -0.000002203 -0.000000753 17 6 0.000000405 0.000001316 -0.000000231 18 6 -0.000000201 -0.000000361 -0.000001103 19 6 0.000000262 -0.000002132 -0.000001418 20 6 -0.000000140 0.000001114 -0.000000636 21 6 -0.000000798 -0.000003628 0.000003870 22 6 0.000000669 -0.000002978 -0.000001175 23 6 0.000000768 -0.000000266 -0.000001490 24 6 0.000000320 0.000000767 -0.000000494 25 6 -0.000001334 -0.000000198 0.000005821 26 6 0.000000454 0.000000198 -0.000000568 27 6 -0.000000028 0.000002793 -0.000000289 28 6 -0.000000613 0.000001225 0.000000462 29 6 0.000000186 0.000003831 0.000001131 30 6 0.000000012 0.000003490 0.000000303 31 6 0.000000107 0.000004540 0.000001203 32 1 0.000000587 -0.000002242 -0.000002571 33 1 -0.000000413 -0.000001694 0.000001533 34 1 -0.000000346 -0.000003350 0.000000502 35 1 0.000000749 0.000002395 -0.000002743 36 1 0.000000989 0.000001338 -0.000003632 37 1 0.000001259 0.000000782 -0.000004859 38 1 -0.000000337 0.000001707 0.000001777 39 1 0.000000158 0.000002711 0.000000117 40 1 0.000000471 -0.000003519 -0.000001876 41 1 0.000000105 0.000002718 -0.000000496 42 1 -0.000001085 -0.000004385 0.000002813 43 1 0.000000270 -0.000003472 -0.000001470 44 1 -0.000001572 0.000000367 0.000006131 45 1 0.000000130 -0.000001446 -0.000000700 46 1 0.000000122 0.000003169 0.000000033 47 1 0.000000062 0.000000853 0.000000275 48 1 -0.000000084 0.000005502 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006131 RMS 0.000001996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001127 RMS 0.000000149 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -1.41D-11 DEPred=-4.60D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 1.48D-04 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00135 0.00251 0.00334 0.00486 0.00600 Eigenvalues --- 0.00847 0.00944 0.01382 0.01412 0.01580 Eigenvalues --- 0.01846 0.01852 0.01922 0.02105 0.02117 Eigenvalues --- 0.02166 0.02179 0.02187 0.02206 0.02226 Eigenvalues --- 0.02227 0.02236 0.02252 0.02255 0.02261 Eigenvalues --- 0.02291 0.02298 0.02317 0.02320 0.02332 Eigenvalues --- 0.02465 0.02498 0.02545 0.03136 0.04053 Eigenvalues --- 0.04424 0.04940 0.05214 0.05572 0.05678 Eigenvalues --- 0.05769 0.05846 0.05946 0.06374 0.06878 Eigenvalues --- 0.07303 0.08119 0.08454 0.09142 0.12916 Eigenvalues --- 0.14908 0.15400 0.15960 0.15989 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16014 Eigenvalues --- 0.16061 0.16094 0.16204 0.16760 0.17212 Eigenvalues --- 0.18630 0.19151 0.20174 0.22027 0.22395 Eigenvalues --- 0.22487 0.23159 0.23461 0.24046 0.24175 Eigenvalues --- 0.24554 0.24805 0.24911 0.25035 0.25107 Eigenvalues --- 0.25258 0.25436 0.25722 0.25916 0.27572 Eigenvalues --- 0.28863 0.29094 0.29914 0.31783 0.32313 Eigenvalues --- 0.33006 0.33304 0.33734 0.34549 0.34970 Eigenvalues --- 0.34984 0.35009 0.35290 0.35669 0.35881 Eigenvalues --- 0.35931 0.35987 0.36022 0.36039 0.36061 Eigenvalues --- 0.36160 0.36193 0.36392 0.36503 0.36646 Eigenvalues --- 0.38318 0.40226 0.41448 0.42203 0.42893 Eigenvalues --- 0.43803 0.44908 0.45493 0.46224 0.46741 Eigenvalues --- 0.47089 0.47556 0.47908 0.48214 0.48293 Eigenvalues --- 0.48655 0.49286 0.49851 0.52285 0.53312 Eigenvalues --- 0.53640 0.54907 0.55351 0.56662 0.60977 Eigenvalues --- 0.63121 0.66866 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.09858052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35312717D-03 Quartic linear search produced a step of -0.42845. Iteration 1 RMS(Cart)= 0.00005007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65439 0.00000 0.00000 0.00000 0.00000 2.65439 R6 1.83602 0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90281 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 0.00000 1.91324 A31 1.93028 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12903 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 0.00000 2.05695 A44 2.09718 0.00000 0.00000 -0.00000 0.00000 2.09718 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 0.00000 -0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00000 -0.00001 0.00544 D2 -3.12734 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00001 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00001 3.13521 D5 -2.87250 0.00000 -0.00001 0.00001 -0.00000 -2.87251 D6 -0.79570 -0.00000 -0.00001 0.00001 -0.00001 -0.79570 D7 1.32849 0.00000 -0.00001 0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00001 0.00000 0.00001 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 0.00000 0.00001 -0.00001 0.00001 -1.01572 D11 1.05765 -0.00000 0.00001 -0.00001 0.00001 1.05766 D12 3.12707 -0.00000 0.00001 -0.00001 0.00001 3.12707 D13 1.96349 0.00000 0.00002 -0.00000 0.00002 1.96351 D14 -2.24632 -0.00000 0.00002 -0.00000 0.00002 -2.24630 D15 -0.17690 0.00000 0.00002 -0.00000 0.00002 -0.17688 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 -0.00001 -0.00000 -0.00001 -3.01448 D19 0.13164 -0.00000 -0.00001 -0.00000 -0.00001 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00001 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90840 -0.00000 -0.00000 -0.00001 -0.00001 -0.90841 D31 1.24180 0.00000 -0.00000 -0.00001 -0.00001 1.24179 D32 -2.99092 -0.00000 -0.00000 -0.00001 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00000 -0.00001 -0.00001 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00001 -0.00001 -0.81955 D35 1.23093 -0.00000 -0.00000 -0.00001 -0.00001 1.23092 D36 1.18636 -0.00000 -0.00000 -0.00001 -0.00001 1.18634 D37 -2.94663 0.00000 0.00000 -0.00001 -0.00001 -2.94664 D38 -0.89616 -0.00000 -0.00000 -0.00001 -0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00000 -0.00000 -0.93015 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12838 -0.00000 -0.00000 -0.00001 -0.00001 1.12837 D55 -0.97008 -0.00000 -0.00000 -0.00000 -0.00001 -0.97009 D56 -3.06616 -0.00000 -0.00000 -0.00000 -0.00001 -3.06617 D57 -1.03593 -0.00000 -0.00000 -0.00001 -0.00001 -1.03594 D58 -3.13440 -0.00000 -0.00000 -0.00001 -0.00001 -3.13441 D59 1.05271 -0.00000 -0.00000 -0.00001 -0.00001 1.05270 D60 -3.10998 -0.00000 -0.00000 -0.00000 -0.00001 -3.10999 D61 1.07474 0.00000 -0.00000 -0.00000 -0.00001 1.07473 D62 -1.02134 0.00000 -0.00000 -0.00000 -0.00001 -1.02134 D63 1.85363 -0.00000 -0.00001 -0.00002 -0.00003 1.85360 D64 -1.27815 -0.00000 -0.00001 -0.00002 -0.00002 -1.27817 D65 -2.27086 -0.00000 -0.00000 -0.00002 -0.00003 -2.27088 D66 0.88055 0.00000 -0.00000 -0.00002 -0.00002 0.88053 D67 -0.17792 -0.00000 -0.00001 -0.00002 -0.00003 -0.17794 D68 2.97349 -0.00000 -0.00000 -0.00002 -0.00002 2.97347 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 -0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 -0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00001 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00001 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03714 -0.00000 -0.00001 -0.00004 -0.00005 -3.03719 D90 0.10465 -0.00000 -0.00001 -0.00004 -0.00005 0.10460 D91 0.11002 -0.00000 -0.00002 -0.00004 -0.00006 0.10996 D92 -3.03137 -0.00000 -0.00002 -0.00004 -0.00006 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 -0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 -0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 -0.00000 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 -0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.679070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589747 2.604809 2 9 0 -3.553208 -0.922579 1.742784 3 9 0 -6.929476 -0.949130 -1.488804 4 8 0 -0.781926 0.296169 -1.225501 5 7 0 -2.162960 1.985907 0.796595 6 7 0 1.557648 -1.052116 0.242960 7 7 0 -1.952329 2.722387 -0.314901 8 7 0 -3.769992 3.465097 0.788690 9 7 0 8.637563 0.813708 -1.740331 10 6 0 -1.499928 -0.193394 -0.121948 11 6 0 -0.867509 -1.557395 0.270755 12 6 0 -1.362004 0.809631 1.042952 13 6 0 -2.968107 -0.399165 -0.485154 14 6 0 -0.773079 -2.484147 -0.937963 15 6 0 0.486262 -1.378417 0.890773 16 6 0 -3.928669 -0.756604 0.453166 17 6 0 -3.409648 -0.235978 -1.795243 18 6 0 2.649078 -0.943737 1.072457 19 6 0 -5.261914 -0.947325 0.151716 20 6 0 -4.738709 -0.418093 -2.151152 21 6 0 -3.256385 2.432422 1.429553 22 6 0 2.388542 -1.197908 2.391553 23 6 0 -5.642531 -0.770693 -1.166581 24 6 0 3.943391 -0.573154 0.490921 25 6 0 -2.940973 3.596729 -0.270620 26 6 0 5.117466 -0.564187 1.250503 27 6 0 4.009616 -0.218112 -0.859916 28 6 0 6.324761 -0.207196 0.682304 29 6 0 5.212694 0.139681 -1.438546 30 6 0 6.379299 0.147872 -0.669326 31 6 0 7.625301 0.515437 -1.260749 32 1 0 -1.527380 -1.994839 1.021240 33 1 0 -0.315923 1.101861 1.117522 34 1 0 -1.683421 0.381058 1.987334 35 1 0 -0.090127 -2.060885 -1.669906 36 1 0 -1.751063 -2.613703 -1.398600 37 1 0 -0.399901 -3.460451 -0.633898 38 1 0 -1.005506 1.237541 -1.313788 39 1 0 -2.679814 0.034314 -2.543602 40 1 0 -5.973246 -1.219414 0.915824 41 1 0 -5.075244 -0.290680 -3.168994 42 1 0 -3.627157 1.983693 2.335911 43 1 0 3.062509 -1.175412 3.230303 44 1 0 -3.059338 4.354088 -1.027032 45 1 0 5.093015 -0.845596 2.293889 46 1 0 3.100965 -0.226719 -1.443280 47 1 0 7.228184 -0.204186 1.274683 48 1 0 5.256847 0.414182 -2.482583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425478 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531206 4.239819 6.277936 0.000000 5 N 4.945551 3.359666 6.046252 2.975121 0.000000 6 N 2.557852 5.327955 8.662615 3.073737 4.835186 7 N 5.860539 4.481368 6.295243 2.843514 1.349886 8 N 7.010921 4.495441 5.886826 4.798709 2.184174 9 N 9.332349 12.796941 15.668554 9.447734 11.156225 10 C 3.792630 2.867908 5.649728 1.404645 2.456153 11 C 2.831935 3.127753 6.341410 2.383654 3.809159 12 C 3.549326 2.879529 6.363943 2.397084 1.444247 13 C 4.968421 2.362205 4.123375 2.410599 2.824838 14 C 3.953262 4.165815 6.368747 2.795159 4.992179 15 C 1.744968 4.153436 7.799990 2.981804 4.283214 16 C 5.204048 1.353377 3.579548 3.718635 3.279792 17 C 6.195072 3.606891 3.604398 2.740933 3.634368 18 C 2.534874 6.238440 9.915079 4.311585 5.640445 19 C 6.511869 2.334905 2.339247 4.849051 4.315464 20 C 7.345988 4.101542 2.349503 4.125910 4.593790 21 C 5.787712 3.382640 5.783018 4.211394 1.339997 22 C 1.711771 5.983402 10.096758 5.036587 5.778991 23 C 7.455127 3.585072 1.338617 4.976660 4.853897 24 C 3.973641 7.608433 11.058025 5.102004 6.627953 25 C 6.977621 4.985255 6.169033 4.057952 2.083026 26 C 4.699343 8.692029 12.360453 6.455512 7.727459 27 C 4.960117 8.029111 10.981513 4.832909 6.760356 28 C 6.069808 9.960455 13.451356 7.375506 8.767221 29 C 6.275437 9.385643 12.190994 6.000446 7.924941 30 C 6.751812 10.277103 13.379031 7.184321 8.859881 31 C 8.175441 11.663968 14.630055 8.410159 10.109649 32 H 2.791834 2.402987 6.047849 3.294278 4.037421 33 H 3.250101 3.869022 7.398554 2.521122 2.072699 34 H 3.180972 2.292461 6.432265 3.337995 2.055081 35 H 4.379215 4.993508 6.931485 2.496355 5.172696 36 H 4.822953 3.996988 5.440120 3.071897 5.113214 37 H 3.908818 4.693906 7.047904 3.822058 5.900636 38 H 5.136297 4.527641 6.317086 0.971578 2.520609 39 H 6.388347 4.477897 4.487693 2.325497 3.902918 40 H 6.928404 2.574599 2.601858 5.816535 4.980621 41 H 8.294218 5.180873 2.587426 4.749119 5.421267 42 H 5.646083 2.967101 5.842535 4.860734 2.124470 43 H 2.444567 6.785598 11.052644 6.066252 6.574374 44 H 7.932430 5.979883 6.581438 4.657542 3.120478 45 H 4.431103 8.664111 12.603959 6.942958 7.931486 46 H 4.882447 7.410347 10.056525 3.923987 6.133650 47 H 6.770410 10.815435 14.444070 8.406137 9.654982 48 H 7.094788 9.861933 12.302548 6.169356 8.262981 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006196 2.252428 0.000000 9 N 7.585509 10.854526 12.937281 0.000000 10 C 3.196769 2.956971 4.400796 10.315142 0.000000 11 C 2.477391 4.453803 5.823923 10.000650 1.553920 12 C 3.553935 2.418860 3.593682 10.379693 1.543397 13 C 4.630221 3.287077 4.147073 11.736188 1.526371 14 C 2.979527 5.374648 6.881593 10.003990 2.538059 15 C 1.293832 4.921074 6.448701 8.841484 2.524844 16 C 5.498289 4.074215 4.237984 12.852529 2.558660 17 C 5.430873 3.614847 4.528191 12.092980 2.539441 18 C 1.375147 6.044681 7.792483 6.845608 4.382222 19 C 6.820977 4.963655 4.701173 14.137770 3.846536 20 C 6.765934 4.582395 4.965908 13.439151 3.828558 21 C 6.060109 2.197217 1.319437 12.415089 3.519547 22 C 2.308266 6.444902 7.889253 7.756890 4.737820 23 C 7.342246 5.152141 5.027067 14.379172 4.311112 24 C 2.445947 6.802165 8.711625 5.379324 5.490861 25 C 6.489461 1.320549 1.351569 11.998656 4.057554 26 C 3.731691 7.951985 9.769100 4.820246 6.768383 27 C 2.814968 6.669959 8.763916 4.822622 5.558802 28 C 4.861304 8.836690 10.742490 3.501494 7.865925 29 C 4.196094 7.698734 9.834003 3.503586 6.848625 30 C 5.051787 8.727529 10.776730 2.586532 7.905587 31 C 6.444748 9.874019 11.947945 1.159155 9.223292 32 H 3.318410 4.921187 5.907139 10.901389 2.133738 33 H 2.985757 2.712151 4.198048 9.402940 2.148451 34 H 3.949855 3.294604 3.911754 10.982049 2.193795 35 H 2.718793 5.308816 7.079730 9.189169 2.805572 36 H 4.010093 5.448741 6.768465 10.944747 2.747873 37 H 3.225051 6.382733 7.832272 10.058249 3.485084 38 H 3.773030 2.024603 4.126112 9.661799 1.926787 39 H 5.186650 3.566803 4.905398 11.372587 2.703402 40 H 7.562744 5.763702 5.178333 14.988813 4.705344 41 H 7.497764 5.193940 5.610063 13.831190 4.698599 42 H 6.362294 3.221417 2.146824 12.977210 3.912274 43 H 3.347241 7.273919 8.612715 7.729491 5.746110 44 H 7.221944 2.096436 2.142938 12.241756 4.891883 45 H 4.092405 8.317040 9.969984 5.620680 7.051846 46 H 2.430332 5.958711 8.113029 5.641334 4.786987 47 H 5.825669 9.765932 11.604297 3.480340 8.839154 48 H 4.823141 7.873936 10.074380 3.484222 7.183018 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868240 3.845097 2.480494 0.000000 16 C 3.169422 3.064099 1.389564 3.857123 4.479929 17 C 3.532274 3.652601 1.392093 3.569410 4.868055 18 C 3.658645 4.377664 5.854526 4.257441 2.213533 19 C 4.438147 4.369266 2.442874 4.868148 5.811503 20 C 4.706360 4.807467 2.431242 4.633210 6.121752 21 C 4.792513 2.524202 3.430320 5.995382 5.368444 22 C 3.902420 4.462682 6.132464 4.768221 2.429731 23 C 5.048333 5.069750 2.784766 5.167181 6.493391 24 C 4.915482 5.510358 6.982248 5.285706 3.572124 25 C 5.581875 3.462157 4.001740 6.490159 6.151979 26 C 6.145429 6.626763 8.271410 6.570704 4.715976 27 C 5.182513 5.790636 6.990124 5.292936 4.101858 28 C 7.329472 7.762111 9.367881 7.628178 5.958463 29 C 6.539928 7.059272 8.253776 6.554734 5.483567 30 C 7.503860 7.955979 9.365210 7.626021 6.284215 31 C 8.875244 9.282523 10.661066 8.923815 7.692958 32 H 1.090878 2.809425 2.625090 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158542 2.616619 34 H 2.714766 1.085744 2.893504 4.194698 3.000954 35 H 2.150346 4.149353 3.528132 1.086882 2.712022 36 H 2.164070 4.222766 2.686961 1.088772 3.431148 37 H 2.158397 4.687330 3.998659 1.088525 2.728510 38 H 3.215818 2.421657 2.686492 3.747830 3.732117 39 H 3.706560 3.898859 2.123257 3.543495 4.880038 40 H 5.157412 5.039518 3.415613 5.663728 6.461513 41 H 5.580454 5.721828 3.413911 5.319532 6.971027 42 H 4.941642 2.860259 3.751102 6.231020 5.505672 43 H 4.934559 5.319888 7.125693 5.813687 3.485923 44 H 6.436924 4.441728 4.784910 7.210851 7.007914 45 H 6.334633 6.780258 8.538388 6.894982 4.845081 46 H 4.522986 5.212817 6.146655 4.512155 3.689293 47 H 8.269178 8.652911 10.348883 8.608962 6.854175 48 H 6.998265 7.509658 8.503006 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740384 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387890 8.077583 2.420130 0.000000 21 C 3.402232 4.188456 6.811788 4.132517 4.810838 22 C 6.622631 7.216202 1.368392 7.975533 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874287 7.707621 1.466548 9.219149 9.076533 25 C 4.522269 4.151358 7.325868 5.119918 4.784041 26 C 9.083244 9.060682 2.503737 10.444408 10.427693 27 C 8.064150 7.478010 2.472177 9.355021 8.845364 28 C 10.270695 10.044789 3.769000 11.622407 11.422492 29 C 9.377975 8.637890 3.748475 10.650255 9.992465 30 C 10.408279 9.860959 4.259105 11.721408 11.230593 31 C 11.749460 11.073410 5.686461 13.046648 12.431132 32 H 2.760819 3.816950 4.306999 3.974934 4.781510 33 H 4.116697 4.454790 3.602462 5.440108 5.705745 34 H 2.947725 4.203390 4.621972 4.235529 5.205813 35 H 4.576350 3.790146 4.033834 5.595150 4.953754 36 H 3.408786 2.926056 5.315651 4.184062 3.783262 37 H 4.576538 4.561197 4.306015 5.529210 5.512101 38 H 3.955202 2.860587 4.879357 5.003833 4.168825 39 H 3.341528 1.079702 6.513797 3.859481 2.144234 40 H 2.146752 3.858635 8.628152 1.078836 3.401843 41 H 3.827762 2.159720 8.836375 3.390154 1.079580 42 H 3.338393 4.694751 7.039693 4.004248 5.209401 43 H 7.534218 8.247876 2.209275 8.878385 9.507501 44 H 5.391279 4.667073 8.066028 5.860526 5.182436 45 H 9.207983 9.454518 2.733927 10.574678 10.798330 46 H 7.300208 6.520126 2.654666 8.544064 7.873893 47 H 11.200688 11.071988 4.642849 12.562478 12.449443 48 H 9.714065 8.717985 4.613319 10.928749 10.035620 21 22 23 24 25 21 C 0.000000 22 C 6.780114 0.000000 23 C 4.763775 8.794371 0.000000 24 C 7.858199 2.533826 9.730171 0.000000 25 C 2.084631 7.647185 5.213016 8.084697 0.000000 26 C 8.895679 3.025000 11.030071 1.398391 9.195948 27 C 8.066088 3.762969 9.672813 1.398285 7.950532 28 C 9.966159 4.404187 12.122375 2.416915 10.061398 29 C 9.230816 4.943141 10.896727 2.417045 8.932945 30 C 10.122790 5.206367 12.067121 2.792795 9.945906 31 C 11.372056 6.610485 13.330354 4.220171 11.050830 32 H 4.770411 4.224606 4.818668 5.677302 5.910396 33 H 3.242542 3.771766 6.090677 4.619530 3.878426 34 H 2.644510 4.386047 5.191171 5.900066 4.125570 35 H 6.310440 4.835698 5.722509 4.811630 6.487982 36 H 5.977276 5.788442 4.312081 6.337265 6.423215 37 H 6.866097 4.695515 5.916394 5.335343 7.509514 38 H 3.744345 5.583953 5.055360 5.570205 3.224902 39 H 4.676464 7.180693 3.364805 7.310553 4.233846 40 H 4.580520 8.491038 2.155721 9.946752 5.813568 41 H 5.645366 9.351515 2.135856 9.737070 5.297889 42 H 1.077179 6.805462 4.890381 8.200893 3.141137 43 H 7.495838 1.076215 9.760845 2.939877 8.430396 44 H 3.125130 8.496515 5.740708 8.695982 1.076922 45 H 9.011380 2.729073 11.279734 2.155586 9.531837 46 H 7.465929 4.019540 8.764769 2.137951 7.245612 47 H 10.812118 5.065276 13.112437 3.397100 10.965704 48 H 9.584009 5.880749 11.042292 3.397311 9.067834 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111778 8.060190 7.485675 8.364496 33 H 5.684638 4.935876 6.782457 6.166432 6.994921 34 H 6.905684 6.393473 8.135117 7.703981 8.492330 35 H 6.155317 4.567252 7.079537 5.745950 6.908925 36 H 7.641659 6.262145 8.679883 7.488434 8.617478 37 H 6.510042 5.477927 7.585323 6.716370 7.679765 38 H 6.878416 5.241791 7.733335 6.315606 7.492534 39 H 8.692008 6.902680 9.568028 7.970191 9.251666 40 H 11.115090 10.188886 12.341803 11.511536 12.528669 41 H 11.112969 9.373995 12.033269 10.441328 11.732315 42 H 9.172690 8.566303 10.323521 9.787230 10.608056 43 H 2.918227 4.306196 4.251121 5.305743 5.287654 44 H 9.810031 8.420394 10.573005 9.292851 10.339636 45 H 1.080945 3.393225 2.126489 3.862145 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310421 3.326628 0.000000 34 H 9.860040 2.569547 1.773748 0.000000 35 H 8.144487 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507719 4.711254 4.520810 1.771418 37 H 8.978000 2.481675 4.887660 4.824466 1.768631 38 H 8.661124 4.021566 2.530851 3.477145 3.441563 39 H 10.395796 4.260711 4.486810 4.652140 3.443788 40 H 13.880477 4.514213 6.118359 4.702366 6.481139 41 H 12.868374 5.748874 6.554733 6.208334 5.498388 42 H 11.904182 4.686805 3.636808 2.543237 6.701922 43 H 6.621751 5.159311 4.589511 5.146982 5.893659 44 H 11.355675 6.844792 4.764705 5.173443 7.097984 45 H 4.571688 6.838861 5.867967 6.893384 6.637286 46 H 4.588434 5.533686 4.471907 5.918518 3.687627 47 H 2.665328 8.940390 7.657938 8.959190 8.104049 48 H 2.666966 8.006615 6.670039 8.255214 5.947817 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923663 4.785409 0.000000 39 H 3.030776 4.588938 2.400730 0.000000 40 H 5.012727 6.203713 5.973796 4.938234 0.000000 41 H 4.425032 6.191364 4.726522 2.496962 4.284237 42 H 6.213079 6.990969 4.555228 5.339212 4.216714 43 H 6.831243 5.669367 6.558952 8.232598 9.327573 44 H 7.099278 8.264028 3.743436 4.593960 6.582513 45 H 7.975091 6.751409 7.385578 9.197414 11.157999 46 H 5.407575 4.834065 4.361643 5.890352 9.428262 47 H 9.673629 8.510794 8.750567 10.620951 13.245272 48 H 7.710636 7.101352 6.423478 7.945980 11.846214 41 42 43 44 45 41 H 0.000000 42 H 6.129739 0.000000 43 H 10.390224 7.451947 0.000000 44 H 5.497794 4.153382 9.283171 0.000000 45 H 11.556146 9.167772 2.260223 10.223800 0.000000 46 H 8.356588 8.027193 4.769054 7.688067 4.279919 47 H 13.081593 11.124363 4.703252 11.485158 2.451354 48 H 10.378829 10.227745 6.322894 9.316673 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464358270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066039132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2217 2024. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000003688 -0.000002293 2 9 0.000000211 -0.000003827 -0.000001368 3 9 0.000000419 -0.000000412 -0.000001565 4 8 0.000000037 0.000001728 0.000000167 5 7 -0.000000431 -0.000002106 0.000002714 6 7 0.000000480 -0.000000005 -0.000001122 7 7 -0.000000840 -0.000000213 0.000004076 8 7 -0.000001115 -0.000002445 0.000004565 9 7 -0.000000338 0.000005681 0.000001836 10 6 -0.000000231 -0.000000556 0.000000190 11 6 0.000000530 -0.000000584 -0.000002256 12 6 -0.000000579 -0.000001868 0.000001356 13 6 0.000000115 -0.000000324 -0.000000738 14 6 0.000000888 0.000000952 -0.000003481 15 6 0.000000498 -0.000000822 -0.000001645 16 6 0.000000074 -0.000002129 -0.000001061 17 6 0.000000210 0.000001256 -0.000000382 18 6 0.000000030 -0.000000629 -0.000001086 19 6 0.000000439 -0.000002127 -0.000001391 20 6 0.000000145 0.000001247 -0.000000612 21 6 -0.000001055 -0.000003382 0.000003510 22 6 0.000000447 -0.000002384 -0.000001314 23 6 0.000000323 -0.000000359 -0.000001480 24 6 0.000000239 0.000000708 -0.000000465 25 6 -0.000001783 -0.000000684 0.000005442 26 6 0.000000264 0.000000122 -0.000000490 27 6 0.000000010 0.000002782 -0.000000141 28 6 -0.000000266 0.000001247 0.000000337 29 6 0.000000007 0.000003937 0.000000917 30 6 0.000000025 0.000003383 0.000000546 31 6 -0.000000079 0.000004577 0.000001220 32 1 0.000000536 -0.000002145 -0.000002678 33 1 -0.000000491 -0.000001733 0.000001582 34 1 -0.000000249 -0.000003398 0.000000561 35 1 0.000000810 0.000002395 -0.000002788 36 1 0.000001016 0.000001355 -0.000003638 37 1 0.000001267 0.000000779 -0.000004857 38 1 -0.000000393 0.000001479 0.000001885 39 1 0.000000149 0.000002702 0.000000136 40 1 0.000000378 -0.000003507 -0.000001893 41 1 0.000000156 0.000002690 -0.000000522 42 1 -0.000001032 -0.000004633 0.000002909 43 1 0.000000243 -0.000003448 -0.000001424 44 1 -0.000001544 0.000000300 0.000006246 45 1 0.000000128 -0.000001469 -0.000000745 46 1 0.000000127 0.000003205 0.000000044 47 1 0.000000013 0.000000829 0.000000232 48 1 -0.000000061 0.000005525 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000070 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -3.50D-11 DEPred=-3.68D-11 R= 9.52D-01 Trust test= 9.52D-01 RLast= 1.41D-04 DXMaxT set to 1.73D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00152 0.00232 0.00358 0.00454 0.00596 Eigenvalues --- 0.00835 0.00956 0.01382 0.01439 0.01586 Eigenvalues --- 0.01848 0.01877 0.01910 0.02105 0.02117 Eigenvalues --- 0.02149 0.02180 0.02187 0.02206 0.02227 Eigenvalues --- 0.02230 0.02234 0.02254 0.02255 0.02263 Eigenvalues --- 0.02291 0.02295 0.02319 0.02320 0.02331 Eigenvalues --- 0.02461 0.02500 0.02544 0.03124 0.04029 Eigenvalues --- 0.04496 0.04935 0.05223 0.05584 0.05678 Eigenvalues --- 0.05769 0.05925 0.05983 0.06411 0.06860 Eigenvalues --- 0.07324 0.08038 0.08425 0.09174 0.12847 Eigenvalues --- 0.15080 0.15333 0.15960 0.15989 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16015 Eigenvalues --- 0.16052 0.16095 0.16147 0.16810 0.17113 Eigenvalues --- 0.18576 0.19259 0.20407 0.22060 0.22363 Eigenvalues --- 0.22440 0.23015 0.23456 0.23930 0.24086 Eigenvalues --- 0.24603 0.24836 0.24914 0.25024 0.25110 Eigenvalues --- 0.25247 0.25422 0.25728 0.25868 0.27693 Eigenvalues --- 0.28795 0.29032 0.29956 0.31769 0.32392 Eigenvalues --- 0.32985 0.33279 0.33611 0.34558 0.34970 Eigenvalues --- 0.34980 0.35008 0.35281 0.35727 0.35868 Eigenvalues --- 0.35933 0.35983 0.36002 0.36042 0.36059 Eigenvalues --- 0.36148 0.36190 0.36400 0.36506 0.36601 Eigenvalues --- 0.38359 0.40553 0.41469 0.42217 0.42894 Eigenvalues --- 0.43828 0.44768 0.45365 0.46081 0.46782 Eigenvalues --- 0.47173 0.47558 0.47880 0.48259 0.48287 Eigenvalues --- 0.48660 0.49309 0.49862 0.52229 0.53219 Eigenvalues --- 0.53621 0.54587 0.55553 0.56686 0.60922 Eigenvalues --- 0.63480 0.66540 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.88799636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50603 0.49397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65439 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 -0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 0.00000 -0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09718 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87251 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79570 0.00000 0.00000 0.00000 0.00000 -0.79570 D7 1.32849 0.00000 0.00000 0.00000 0.00000 1.32849 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01572 -0.00000 -0.00000 -0.00000 -0.00001 -1.01573 D11 1.05766 -0.00000 -0.00000 -0.00000 -0.00001 1.05765 D12 3.12707 -0.00000 -0.00000 -0.00000 -0.00001 3.12707 D13 1.96351 -0.00000 -0.00001 -0.00000 -0.00001 1.96350 D14 -2.24630 -0.00000 -0.00001 -0.00000 -0.00001 -2.24631 D15 -0.17688 -0.00000 -0.00001 -0.00000 -0.00001 -0.17689 D16 -0.02215 0.00000 -0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01448 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 0.00000 0.00001 -0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00001 -0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00001 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00001 -0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00001 -0.00000 0.00000 1.23092 D36 1.18634 -0.00000 0.00001 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89617 -0.00000 0.00001 -0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00000 -0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97009 0.00000 0.00000 -0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13440 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05271 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02134 0.00000 0.00000 -0.00000 0.00000 -1.02134 D63 1.85360 0.00000 0.00001 -0.00001 0.00001 1.85361 D64 -1.27817 0.00000 0.00001 -0.00000 0.00001 -1.27816 D65 -2.27088 0.00000 0.00001 -0.00001 0.00001 -2.27087 D66 0.88053 -0.00000 0.00001 -0.00000 0.00001 0.88054 D67 -0.17794 0.00000 0.00001 -0.00001 0.00001 -0.17794 D68 2.97347 -0.00000 0.00001 -0.00000 0.00001 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00003 0.00001 0.00003 -3.03716 D90 0.10460 0.00000 0.00003 0.00001 0.00003 0.10463 D91 0.10996 0.00000 0.00003 0.00000 0.00003 0.10999 D92 -3.03144 0.00000 0.00003 0.00000 0.00003 -3.03140 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.889879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589753 2.604813 2 9 0 -3.553207 -0.922569 1.742789 3 9 0 -6.929478 -0.949130 -1.488796 4 8 0 -0.781925 0.296159 -1.225505 5 7 0 -2.162951 1.985910 0.796584 6 7 0 1.557646 -1.052119 0.242965 7 7 0 -1.952313 2.722387 -0.314912 8 7 0 -3.769984 3.465098 0.788666 9 7 0 8.637553 0.813733 -1.740328 10 6 0 -1.499927 -0.193398 -0.121949 11 6 0 -0.867511 -1.557399 0.270760 12 6 0 -1.361999 0.809632 1.042946 13 6 0 -2.968106 -0.399167 -0.485152 14 6 0 -0.773083 -2.484157 -0.937954 15 6 0 0.486261 -1.378421 0.890777 16 6 0 -3.928668 -0.756600 0.453171 17 6 0 -3.409649 -0.235987 -1.795242 18 6 0 2.649076 -0.943741 1.072461 19 6 0 -5.261914 -0.947319 0.151723 20 6 0 -4.738710 -0.418100 -2.151148 21 6 0 -3.256380 2.432425 1.429534 22 6 0 2.388542 -1.197914 2.391556 23 6 0 -5.642532 -0.770694 -1.166575 24 6 0 3.943388 -0.573155 0.490924 25 6 0 -2.940957 3.596728 -0.270640 26 6 0 5.117470 -0.564224 1.250495 27 6 0 4.009604 -0.218071 -0.859903 28 6 0 6.324763 -0.207226 0.682296 29 6 0 5.212681 0.139728 -1.438532 30 6 0 6.379292 0.147884 -0.669324 31 6 0 7.625292 0.515456 -1.260746 32 1 0 -1.527383 -1.994838 1.021248 33 1 0 -0.315916 1.101860 1.117513 34 1 0 -1.683416 0.381065 1.987331 35 1 0 -0.090130 -2.060899 -1.669898 36 1 0 -1.751067 -2.613712 -1.398590 37 1 0 -0.399907 -3.460460 -0.633885 38 1 0 -1.005501 1.237532 -1.313795 39 1 0 -2.679814 0.034301 -2.543602 40 1 0 -5.973246 -1.219404 0.915833 41 1 0 -5.075246 -0.290692 -3.168990 42 1 0 -3.627158 1.983698 2.335891 43 1 0 3.062509 -1.175416 3.230305 44 1 0 -3.059318 4.354085 -1.027054 45 1 0 5.093026 -0.845668 2.293872 46 1 0 3.100947 -0.226652 -1.443259 47 1 0 7.228192 -0.204244 1.274666 48 1 0 5.256826 0.414262 -2.482561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531211 4.239820 6.277936 0.000000 5 N 4.945557 3.359667 6.046255 2.975119 0.000000 6 N 2.557852 5.327952 8.662614 3.073736 4.835179 7 N 5.860543 4.481373 6.295253 2.843514 1.349886 8 N 7.010928 4.495438 5.886819 4.798703 2.184174 9 N 9.332348 12.796932 15.668548 9.447724 11.156200 10 C 3.792634 2.867908 5.649728 1.404646 2.456152 11 C 2.831935 3.127753 6.341409 2.383655 3.809158 12 C 3.549332 2.879530 6.363944 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824839 14 C 3.953259 4.165816 6.368747 2.795160 4.992178 15 C 1.744968 4.153435 7.799989 2.981806 4.283213 16 C 5.204049 1.353377 3.579548 3.718635 3.279794 17 C 6.195074 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238437 9.915078 4.311585 5.640440 19 C 6.511869 2.334905 2.339247 4.849051 4.315466 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787719 3.382635 5.783011 4.211389 1.339997 22 C 1.711771 5.983401 10.096758 5.036591 5.778993 23 C 7.455128 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608429 11.058023 5.102002 6.627942 25 C 6.977627 4.985257 6.169038 4.057949 2.083026 26 C 4.699343 8.692031 12.360454 6.455517 7.727467 27 C 4.960115 8.029098 10.981505 4.832892 6.760319 28 C 6.069808 9.960454 13.451356 7.375508 8.767222 29 C 6.275436 9.385630 12.190987 6.000429 7.924902 30 C 6.751811 10.277095 13.379026 7.184313 8.859861 31 C 8.175441 11.663960 14.630049 8.410150 10.109626 32 H 2.791833 2.402987 6.047847 3.294279 4.037422 33 H 3.250109 3.869022 7.398554 2.521122 2.072698 34 H 3.180977 2.292462 6.432266 3.337995 2.055081 35 H 4.379212 4.993508 6.931487 2.496355 5.172696 36 H 4.822951 3.996990 5.440120 3.071896 5.113214 37 H 3.908813 4.693907 7.047904 3.822059 5.900636 38 H 5.136301 4.527642 6.317090 0.971578 2.520607 39 H 6.388349 4.477896 4.487693 2.325496 3.902918 40 H 6.928404 2.574599 2.601858 5.816535 4.980623 41 H 8.294219 5.180873 2.587425 4.749119 5.421269 42 H 5.646092 2.967091 5.842519 4.860729 2.124471 43 H 2.444568 6.785598 11.052644 6.066256 6.574376 44 H 7.932435 5.979886 6.581446 4.657539 3.120478 45 H 4.431104 8.664118 12.603963 6.942970 7.931513 46 H 4.882444 7.410328 10.056514 3.923958 6.133592 47 H 6.770411 10.815438 14.444072 8.406143 9.654994 48 H 7.094787 9.861915 12.302537 6.169331 8.262926 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006188 2.252428 0.000000 9 N 7.585508 10.854493 12.937253 0.000000 10 C 3.196767 2.956973 4.400791 10.315133 0.000000 11 C 2.477391 4.453805 5.823920 10.000649 1.553920 12 C 3.553929 2.418860 3.593682 10.379675 1.543397 13 C 4.630220 3.287084 4.147066 11.736180 1.526371 14 C 2.979529 5.374650 6.881588 10.003996 2.538059 15 C 1.293832 4.921073 6.448699 8.841483 2.524844 16 C 5.498287 4.074222 4.237979 12.852521 2.558660 17 C 5.430872 3.614855 4.528183 12.092973 2.539441 18 C 1.375147 6.044674 7.792479 6.845608 4.382221 19 C 6.820976 4.963664 4.701167 14.137763 3.846536 20 C 6.765934 4.582405 4.965900 13.439145 3.828558 21 C 6.060103 2.197218 1.319437 12.415065 3.519542 22 C 2.308266 6.444902 7.889257 7.756889 4.737822 23 C 7.342245 5.152151 5.027060 14.379166 4.311112 24 C 2.445947 6.802151 8.711615 5.379324 5.490857 25 C 6.489453 1.320549 1.351569 11.998623 4.057553 26 C 3.731690 7.951990 9.769112 4.820246 6.768387 27 C 2.814969 6.669915 8.763874 4.822622 5.558787 28 C 4.861303 8.836687 10.742494 3.501494 7.865925 29 C 4.196094 7.698687 9.833959 3.503586 6.848610 30 C 5.051787 8.727503 10.776708 2.586532 7.905580 31 C 6.444747 9.873989 11.947919 1.159155 9.223283 32 H 3.318410 4.921190 5.907136 10.901389 2.133739 33 H 2.985748 2.712148 4.198049 9.402919 2.148451 34 H 3.949850 3.294604 3.911754 10.982032 2.193795 35 H 2.718795 5.308817 7.079724 9.189174 2.805572 36 H 4.010094 5.448744 6.768459 10.944752 2.747873 37 H 3.225056 6.382735 7.832267 10.058261 3.485085 38 H 3.773025 2.024603 4.126107 9.661781 1.926788 39 H 5.186649 3.566809 4.905389 11.372580 2.703402 40 H 7.562742 5.763710 5.178329 14.988805 4.705344 41 H 7.497764 5.193950 5.610054 13.831185 4.698599 42 H 6.362289 3.221417 2.146823 12.977192 3.912268 43 H 3.347241 7.273918 8.612719 7.729490 5.746111 44 H 7.221935 2.096436 2.142938 12.241717 4.891883 45 H 4.092402 8.317065 9.970019 5.620681 7.051856 46 H 2.430334 5.958644 8.112965 5.641334 4.786962 47 H 5.825667 9.765941 11.604316 3.480340 8.839158 48 H 4.823141 7.873870 10.074315 3.484222 7.182997 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888422 3.061101 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857123 4.479928 17 C 3.532274 3.652602 1.392092 3.569410 4.868055 18 C 3.658645 4.377660 5.854525 4.257443 2.213533 19 C 4.438146 4.369267 2.442874 4.868149 5.811502 20 C 4.706360 4.807468 2.431242 4.633210 6.121752 21 C 4.792510 2.524201 3.430312 5.995377 5.368442 22 C 3.902421 4.462684 6.132465 4.768221 2.429731 23 C 5.048332 5.069751 2.784766 5.167181 6.493391 24 C 4.915482 5.510350 6.982246 5.285709 3.572124 25 C 5.581874 3.462156 4.001741 6.490158 6.151977 26 C 6.145427 6.626769 8.271412 6.570697 4.715975 27 C 5.182513 5.790606 6.990112 5.292950 4.101858 28 C 7.329470 7.762111 9.367881 7.628174 5.958462 29 C 6.539927 7.059243 8.253764 6.554747 5.483567 30 C 7.503859 7.955964 9.365204 7.626026 6.284214 31 C 8.875243 9.282507 10.661058 8.923820 7.692957 32 H 1.090878 2.809426 2.625089 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893504 4.194698 3.000953 35 H 2.150346 4.149352 3.528133 1.086882 2.712022 36 H 2.164070 4.222767 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728511 38 H 3.215819 2.421656 2.686494 3.747831 3.732117 39 H 3.706560 3.898859 2.123257 3.543495 4.880038 40 H 5.157411 5.039518 3.415613 5.663729 6.461512 41 H 5.580454 5.721829 3.413911 5.319532 6.971028 42 H 4.941638 2.860260 3.751091 6.231014 5.505671 43 H 4.934560 5.319890 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007912 45 H 6.334630 6.780278 8.538395 6.894967 4.845079 46 H 4.522987 5.212771 6.146636 4.512180 3.689293 47 H 8.269176 8.652920 10.348887 8.608954 6.854174 48 H 6.998266 7.509618 8.502989 6.866326 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740384 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077583 2.420130 0.000000 21 C 3.402225 4.188448 6.811785 4.132510 4.810830 22 C 6.622631 7.216204 1.368392 7.975533 8.487756 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874284 7.707619 1.466548 9.219145 9.076531 25 C 4.522272 4.151359 7.325862 5.119922 4.784044 26 C 9.083246 9.060685 2.503737 10.444409 10.427695 27 C 8.064139 7.478000 2.472177 9.355011 8.845356 28 C 10.270694 10.044789 3.769000 11.622407 11.422492 29 C 9.377964 8.637880 3.748474 10.650245 9.992456 30 C 10.408272 9.860954 4.259104 11.721402 11.230589 31 C 11.749452 11.073403 5.686460 13.046642 12.431126 32 H 2.760818 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602456 5.440109 5.705746 34 H 2.947726 4.203390 4.621968 4.235530 5.205814 35 H 4.576351 3.790148 4.033835 5.595151 4.953755 36 H 3.408787 2.926056 5.315652 4.184063 3.783262 37 H 4.576538 4.561197 4.306017 5.529210 5.512100 38 H 3.955204 2.860590 4.879354 5.003836 4.168829 39 H 3.341528 1.079702 6.513797 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836376 3.390154 1.079580 42 H 3.338379 4.694739 7.039693 4.004233 5.209386 43 H 7.534218 8.247877 2.209275 8.878385 9.507502 44 H 5.391284 4.667077 8.066021 5.860532 5.182442 45 H 9.207990 9.454525 2.733926 10.574683 10.798336 46 H 7.300191 6.520110 2.654665 8.544049 7.873880 47 H 11.200691 11.071992 4.642849 12.562481 12.449446 48 H 9.714049 8.717970 4.613319 10.928735 10.035607 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763766 8.794371 0.000000 24 C 7.858191 2.533826 9.730169 0.000000 25 C 2.084631 7.647186 5.213020 8.084684 0.000000 26 C 8.895692 3.025001 11.030072 1.398391 9.195957 27 C 8.066051 3.762967 9.672805 1.398285 7.950486 28 C 9.966164 4.404188 12.122375 2.416914 10.061398 29 C 9.230778 4.943139 10.896718 2.417045 8.932896 30 C 10.122772 5.206366 12.067116 2.792794 9.945880 31 C 11.372035 6.610484 13.330349 4.220170 11.050800 32 H 4.770408 4.224606 4.818667 5.677302 5.910396 33 H 3.242544 3.771769 6.090677 4.619519 3.878425 34 H 2.644510 4.386047 5.191172 5.900058 4.125570 35 H 6.310435 4.835698 5.722510 4.811632 6.487980 36 H 5.977270 5.788441 4.312081 6.337267 6.423214 37 H 6.866093 4.695514 5.916394 5.335348 7.509513 38 H 3.744340 5.583955 5.055363 5.570197 3.224899 39 H 4.676456 7.180695 3.364805 7.310551 4.233845 40 H 4.580513 8.491037 2.155721 9.946749 5.813572 41 H 5.645358 9.351517 2.135856 9.737070 5.297892 42 H 1.077179 6.805469 4.890365 8.200888 3.141137 43 H 7.495843 1.076215 9.760845 2.939877 8.430397 44 H 3.125130 8.496515 5.740716 8.695967 1.076922 45 H 9.011413 2.729076 11.279739 2.155586 9.531867 46 H 7.465872 4.019537 8.764757 2.137951 7.245542 47 H 10.812136 5.065278 13.112439 3.397100 10.965718 48 H 9.583953 5.880747 11.042279 3.397311 9.067764 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485676 8.364496 33 H 5.684646 4.935840 6.782458 6.166396 6.994903 34 H 6.905689 6.393448 8.135117 7.703955 8.492317 35 H 6.155310 4.567267 7.079533 5.745963 6.908929 36 H 7.641653 6.262157 8.679879 7.488445 8.617482 37 H 6.510032 5.477951 7.585318 6.716394 7.679775 38 H 6.878421 5.241762 7.733335 6.315577 7.492519 39 H 8.692011 6.902670 9.568029 7.970180 9.251661 40 H 11.115091 10.188876 12.341802 11.511526 12.528663 41 H 11.112972 9.373988 12.033270 10.441321 11.732312 42 H 9.172705 8.566272 10.323529 9.787198 10.608043 43 H 2.918230 4.306193 4.251122 5.305741 5.287653 44 H 9.810039 8.420345 10.573004 9.292797 10.339607 45 H 1.080945 3.393225 2.126490 3.862145 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310401 3.326628 0.000000 34 H 9.860025 2.569549 1.773748 0.000000 35 H 8.144492 3.051610 4.221811 4.677293 0.000000 36 H 9.885687 2.507719 4.711253 4.520811 1.771418 37 H 8.978011 2.481675 4.887659 4.824467 1.768631 38 H 8.661108 4.021567 2.530848 3.477144 3.441563 39 H 10.395790 4.260711 4.486810 4.652140 3.443789 40 H 13.880471 4.514212 6.118359 4.702367 6.481140 41 H 12.868370 5.748873 6.554734 6.208335 5.498390 42 H 11.904166 4.686800 3.636813 2.543238 6.701916 43 H 6.621750 5.159312 4.589513 5.146982 5.893659 44 H 11.355641 6.844793 4.764703 5.173443 7.097982 45 H 4.571688 6.838858 5.867993 6.893403 6.637271 46 H 4.588434 5.533689 4.471851 5.918479 3.687655 47 H 2.665328 8.940388 7.657949 8.959198 8.104041 48 H 2.666965 8.006618 6.669991 8.255179 5.947838 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923664 4.785409 0.000000 39 H 3.030775 4.588937 2.400733 0.000000 40 H 5.012728 6.203714 5.973798 4.938234 0.000000 41 H 4.425032 6.191364 4.726526 2.496963 4.284237 42 H 6.213071 6.990963 4.555223 5.339200 4.216700 43 H 6.831243 5.669366 6.558953 8.232600 9.327572 44 H 7.099279 8.264028 3.743433 4.593961 6.582520 45 H 7.975078 6.751385 7.385594 9.197420 11.158004 46 H 5.407596 4.834106 4.361595 5.890336 9.428247 47 H 9.673621 8.510782 8.750574 10.620955 13.245274 48 H 7.710654 7.101387 6.423435 7.945965 11.846200 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.390226 7.451955 0.000000 44 H 5.497801 4.153381 9.283171 0.000000 45 H 11.556151 9.167807 2.260230 10.223830 0.000000 46 H 8.356578 8.027143 4.769049 7.687994 4.279919 47 H 13.081596 11.124384 4.703256 11.485171 2.451354 48 H 10.378818 10.227697 6.322890 9.316596 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469374975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071055752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000003708 -0.000002181 2 9 0.000000228 -0.000003819 -0.000001317 3 9 0.000000439 -0.000000414 -0.000001558 4 8 0.000000003 0.000001526 0.000000326 5 7 -0.000000811 -0.000001988 0.000002988 6 7 0.000000375 0.000000062 -0.000001261 7 7 -0.000000811 -0.000000191 0.000004030 8 7 -0.000001153 -0.000002528 0.000005043 9 7 -0.000000283 0.000005657 0.000001798 10 6 -0.000000151 -0.000000484 0.000000056 11 6 0.000000506 -0.000000630 -0.000002223 12 6 -0.000000442 -0.000001984 0.000001326 13 6 0.000000187 -0.000000339 -0.000000698 14 6 0.000000914 0.000001030 -0.000003479 15 6 0.000000484 -0.000000831 -0.000001684 16 6 0.000000127 -0.000002110 -0.000001129 17 6 0.000000156 0.000001278 -0.000000398 18 6 0.000000108 -0.000000681 -0.000001144 19 6 0.000000355 -0.000002152 -0.000001428 20 6 0.000000231 0.000001309 -0.000000634 21 6 -0.000001073 -0.000003375 0.000003408 22 6 0.000000281 -0.000002368 -0.000001293 23 6 0.000000267 -0.000000385 -0.000001388 24 6 0.000000242 0.000000725 -0.000000464 25 6 -0.000001667 -0.000000694 0.000005066 26 6 0.000000206 0.000000126 -0.000000390 27 6 0.000000052 0.000002734 -0.000000102 28 6 -0.000000133 0.000001307 0.000000270 29 6 0.000000047 0.000003944 0.000000781 30 6 0.000000022 0.000003362 0.000000547 31 6 -0.000000216 0.000004586 0.000001320 32 1 0.000000581 -0.000002072 -0.000002748 33 1 -0.000000497 -0.000001730 0.000001638 34 1 -0.000000250 -0.000003429 0.000000568 35 1 0.000000804 0.000002373 -0.000002801 36 1 0.000001019 0.000001356 -0.000003645 37 1 0.000001277 0.000000782 -0.000004842 38 1 -0.000000426 0.000001486 0.000001916 39 1 0.000000116 0.000002687 0.000000115 40 1 0.000000371 -0.000003510 -0.000001904 41 1 0.000000192 0.000002683 -0.000000527 42 1 -0.000000900 -0.000004604 0.000002721 43 1 0.000000244 -0.000003465 -0.000001377 44 1 -0.000001568 0.000000379 0.000006198 45 1 0.000000132 -0.000001414 -0.000000774 46 1 0.000000126 0.000003187 0.000000020 47 1 -0.000000013 0.000000846 0.000000248 48 1 -0.000000068 0.000005480 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000045 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= 3.41D-11 DEPred=-1.89D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 7.21D-05 DXMaxT set to 8.65D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00135 0.00246 0.00327 0.00448 0.00604 Eigenvalues --- 0.00820 0.00952 0.01379 0.01425 0.01587 Eigenvalues --- 0.01847 0.01879 0.01917 0.02103 0.02118 Eigenvalues --- 0.02168 0.02180 0.02187 0.02210 0.02226 Eigenvalues --- 0.02227 0.02234 0.02254 0.02255 0.02261 Eigenvalues --- 0.02292 0.02297 0.02319 0.02320 0.02331 Eigenvalues --- 0.02480 0.02499 0.02544 0.03145 0.04055 Eigenvalues --- 0.04575 0.04931 0.05215 0.05581 0.05679 Eigenvalues --- 0.05772 0.05958 0.05994 0.06448 0.06850 Eigenvalues --- 0.07344 0.08128 0.08479 0.09179 0.12915 Eigenvalues --- 0.15155 0.15364 0.15964 0.15974 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16014 Eigenvalues --- 0.16019 0.16089 0.16128 0.16868 0.17077 Eigenvalues --- 0.18550 0.19222 0.20446 0.22061 0.22401 Eigenvalues --- 0.22517 0.23019 0.23479 0.23929 0.24161 Eigenvalues --- 0.24611 0.24812 0.24910 0.25023 0.25116 Eigenvalues --- 0.25274 0.25387 0.25744 0.25879 0.27639 Eigenvalues --- 0.28905 0.29042 0.29956 0.31671 0.32451 Eigenvalues --- 0.32886 0.33390 0.33463 0.34577 0.34970 Eigenvalues --- 0.34981 0.35010 0.35275 0.35812 0.35851 Eigenvalues --- 0.35932 0.35965 0.35996 0.36044 0.36065 Eigenvalues --- 0.36145 0.36251 0.36410 0.36508 0.36567 Eigenvalues --- 0.38366 0.40449 0.41471 0.42226 0.42894 Eigenvalues --- 0.43826 0.44800 0.45451 0.46062 0.46848 Eigenvalues --- 0.47181 0.47419 0.47899 0.48267 0.48330 Eigenvalues --- 0.48683 0.49520 0.49891 0.52350 0.53240 Eigenvalues --- 0.53636 0.54495 0.55462 0.56803 0.60834 Eigenvalues --- 0.63342 0.66344 1.28642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.74156527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63348 0.36652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 -0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00001 0.00001 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 -0.00000 -0.00001 -0.00001 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 0.00001 0.00000 -2.87250 D6 -0.79570 -0.00000 -0.00000 0.00001 0.00001 -0.79569 D7 1.32849 0.00000 -0.00000 0.00001 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01573 D11 1.05765 -0.00000 0.00000 -0.00001 -0.00001 1.05764 D12 3.12707 -0.00000 0.00000 -0.00001 -0.00001 3.12706 D13 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 D14 -2.24631 -0.00000 0.00000 -0.00001 -0.00001 -2.24632 D15 -0.17689 -0.00000 0.00000 -0.00001 -0.00001 -0.17690 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02215 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 -0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00001 -0.00001 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90841 0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89617 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 -0.00000 -0.00000 -0.97009 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 -0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13440 -0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05271 -0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02134 -0.00000 -0.00000 -0.00000 -0.00000 -1.02134 D63 1.85361 -0.00000 -0.00000 -0.00000 -0.00000 1.85361 D64 -1.27816 -0.00000 -0.00000 -0.00001 -0.00001 -1.27817 D65 -2.27087 -0.00000 -0.00000 -0.00000 -0.00000 -2.27088 D66 0.88054 -0.00000 -0.00000 -0.00001 -0.00001 0.88053 D67 -0.17794 -0.00000 -0.00000 -0.00000 -0.00000 -0.17794 D68 2.97347 -0.00000 -0.00000 -0.00001 -0.00001 2.97347 D69 0.00665 0.00000 -0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00001 0.00400 D86 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00001 0.00000 -0.00001 -3.03717 D90 0.10463 -0.00000 -0.00001 0.00000 -0.00001 0.10462 D91 0.10999 -0.00000 -0.00001 0.00000 -0.00001 0.10998 D92 -3.03140 -0.00000 -0.00001 0.00000 -0.00001 -3.03141 D93 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.860085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589748 2.604813 2 9 0 -3.553210 -0.922577 1.742786 3 9 0 -6.929475 -0.949133 -1.488804 4 8 0 -0.781926 0.296167 -1.225499 5 7 0 -2.162957 1.985910 0.796592 6 7 0 1.557648 -1.052120 0.242963 7 7 0 -1.952312 2.722395 -0.314898 8 7 0 -3.769995 3.465092 0.788669 9 7 0 8.637558 0.813716 -1.740335 10 6 0 -1.499928 -0.193395 -0.121945 11 6 0 -0.867510 -1.557395 0.270760 12 6 0 -1.362004 0.809632 1.042953 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773080 -2.484150 -0.937956 15 6 0 0.486262 -1.378417 0.890777 16 6 0 -3.928669 -0.756605 0.453169 17 6 0 -3.409647 -0.235980 -1.795241 18 6 0 2.649078 -0.943738 1.072460 19 6 0 -5.261914 -0.947326 0.151718 20 6 0 -4.738708 -0.418095 -2.151150 21 6 0 -3.256394 2.432418 1.429536 22 6 0 2.388542 -1.197904 2.391557 23 6 0 -5.642530 -0.770695 -1.166580 24 6 0 3.943391 -0.573155 0.490922 25 6 0 -2.940962 3.596730 -0.270630 26 6 0 5.117470 -0.564208 1.250497 27 6 0 4.009609 -0.218091 -0.859910 28 6 0 6.324764 -0.207215 0.682297 29 6 0 5.212687 0.139704 -1.438541 30 6 0 6.379296 0.147875 -0.669328 31 6 0 7.625296 0.515443 -1.260752 32 1 0 -1.527380 -1.994839 1.021247 33 1 0 -0.315922 1.101861 1.117524 34 1 0 -1.683423 0.381063 1.987336 35 1 0 -0.090130 -2.060888 -1.669900 36 1 0 -1.751065 -2.613707 -1.398592 37 1 0 -0.399902 -3.460453 -0.633890 38 1 0 -1.005500 1.237541 -1.313783 39 1 0 -2.679812 0.034313 -2.543598 40 1 0 -5.973246 -1.219416 0.915825 41 1 0 -5.075242 -0.290682 -3.168992 42 1 0 -3.627178 1.983685 2.335887 43 1 0 3.062509 -1.175402 3.230306 44 1 0 -3.059318 4.354091 -1.027041 45 1 0 5.093023 -0.845636 2.293878 46 1 0 3.100955 -0.226684 -1.443269 47 1 0 7.228191 -0.204221 1.274670 48 1 0 5.256835 0.414222 -2.482573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531207 4.239820 6.277935 0.000000 5 N 4.945555 3.359670 6.046255 2.975118 0.000000 6 N 2.557852 5.327956 8.662614 3.073738 4.835187 7 N 5.860538 4.481379 6.295262 2.843515 1.349886 8 N 7.010928 4.495440 5.886814 4.798699 2.184174 9 N 9.332349 12.796940 15.668549 9.447729 11.156217 10 C 3.792632 2.867908 5.649728 1.404646 2.456152 11 C 2.831935 3.127753 6.341409 2.383655 3.809159 12 C 3.549330 2.879531 6.363944 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953261 4.165814 6.368744 2.795160 4.992179 15 C 1.744968 4.153437 7.799990 2.981804 4.283215 16 C 5.204051 1.353378 3.579548 3.718635 3.279796 17 C 6.195074 3.606891 3.604398 2.740931 3.634367 18 C 2.534874 6.238442 9.915078 4.311585 5.640445 19 C 6.511872 2.334905 2.339247 4.849051 4.315468 20 C 7.345990 4.101542 2.349503 4.125909 4.593791 21 C 5.787721 3.382635 5.783003 4.211386 1.339997 22 C 1.711771 5.983404 10.096759 5.036587 5.778990 23 C 7.455129 3.585072 1.338617 4.976659 4.853900 24 C 3.973641 7.608434 11.058023 5.102003 6.627951 25 C 6.977624 4.985262 6.169041 4.057946 2.083026 26 C 4.699343 8.692034 12.360454 6.455515 7.727467 27 C 4.960116 8.029107 10.981507 4.832900 6.760340 28 C 6.069808 9.960459 13.451355 7.375507 8.767226 29 C 6.275436 9.385639 12.190988 6.000437 7.924924 30 C 6.751811 10.277103 13.379027 7.184317 8.859875 31 C 8.175441 11.663968 14.630050 8.410155 10.109641 32 H 2.791834 2.402987 6.047850 3.294279 4.037423 33 H 3.250104 3.869022 7.398554 2.521122 2.072698 34 H 3.180978 2.292462 6.432265 3.337995 2.055081 35 H 4.379214 4.993506 6.931481 2.496355 5.172695 36 H 4.822952 3.996986 5.440117 3.071898 5.113214 37 H 3.908816 4.693906 7.047902 3.822059 5.900636 38 H 5.136295 4.527643 6.317092 0.971578 2.520605 39 H 6.388347 4.477896 4.487693 2.325495 3.902914 40 H 6.928407 2.574598 2.601858 5.816534 4.980626 41 H 8.294220 5.180873 2.587425 4.749118 5.421267 42 H 5.646097 2.967086 5.842504 4.860724 2.124471 43 H 2.444568 6.785600 11.052644 6.066250 6.574371 44 H 7.932431 5.979892 6.581453 4.657537 3.120478 45 H 4.431103 8.664119 12.603962 6.942964 7.931505 46 H 4.882445 7.410339 10.056517 3.923972 6.133622 47 H 6.770411 10.815441 14.444071 8.406140 9.654993 48 H 7.094787 9.861926 12.302539 6.169344 8.262956 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006196 2.252428 0.000000 9 N 7.585508 10.854505 12.937273 0.000000 10 C 3.196771 2.956976 4.400789 10.315139 0.000000 11 C 2.477391 4.453807 5.823919 10.000649 1.553921 12 C 3.553938 2.418860 3.593682 10.379690 1.543397 13 C 4.630222 3.287090 4.147063 11.736184 1.526371 14 C 2.979526 5.374653 6.881585 10.003991 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498290 4.074230 4.237978 12.852526 2.558660 17 C 5.430873 3.614861 4.528176 12.092974 2.539440 18 C 1.375147 6.044674 7.792485 6.845608 4.382222 19 C 6.820978 4.963673 4.701166 14.137767 3.846536 20 C 6.765934 4.582412 4.965892 13.439145 3.828558 21 C 6.060112 2.197218 1.319437 12.415087 3.519539 22 C 2.308266 6.444894 7.889256 7.756890 4.737820 23 C 7.342246 5.152159 5.027055 14.379168 4.311112 24 C 2.445947 6.802154 8.711625 5.379324 5.490860 25 C 6.489459 1.320549 1.351569 11.998638 4.057552 26 C 3.731690 7.951983 9.769114 4.820246 6.768387 27 C 2.814968 6.669933 8.763898 4.822622 5.558796 28 C 4.861303 8.836684 10.742500 3.501494 7.865926 29 C 4.196094 7.698706 9.833984 3.503586 6.848619 30 C 5.051787 8.727512 10.776725 2.586532 7.905585 31 C 6.444747 9.873999 11.947938 1.159155 9.223289 32 H 3.318410 4.921193 5.907136 10.901389 2.133739 33 H 2.985759 2.712145 4.198050 9.402936 2.148451 34 H 3.949860 3.294604 3.911755 10.982048 2.193795 35 H 2.718793 5.308818 7.079720 9.189170 2.805571 36 H 4.010092 5.448749 6.768455 10.944748 2.747873 37 H 3.225049 6.382737 7.832265 10.058251 3.485085 38 H 3.773027 2.024603 4.126103 9.661788 1.926788 39 H 5.186649 3.566812 4.905380 11.372580 2.703402 40 H 7.562745 5.763719 5.178330 14.988810 4.705344 41 H 7.497764 5.193956 5.610044 13.831184 4.698599 42 H 6.362300 3.221417 2.146823 12.977217 3.912263 43 H 3.347241 7.273907 8.612717 7.729491 5.746108 44 H 7.221940 2.096436 2.142938 12.241731 4.891883 45 H 4.092403 8.317049 9.970012 5.620680 7.051853 46 H 2.430333 5.958674 8.112996 5.641335 4.786975 47 H 5.825667 9.765932 11.604316 3.480340 8.839158 48 H 4.823141 7.873898 10.074348 3.484222 7.183008 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857121 4.479930 17 C 3.532274 3.652600 1.392092 3.569410 4.868055 18 C 3.658645 4.377666 5.854526 4.257441 2.213533 19 C 4.438147 4.369267 2.442874 4.868146 5.811504 20 C 4.706360 4.807467 2.431242 4.633208 6.121752 21 C 4.792509 2.524201 3.430306 5.995373 5.368445 22 C 3.902421 4.462682 6.132464 4.768222 2.429731 23 C 5.048332 5.069750 2.784766 5.167178 6.493392 24 C 4.915482 5.510359 6.982248 5.285706 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626771 8.271412 6.570699 4.715975 27 C 5.182513 5.790625 6.990118 5.292942 4.101858 28 C 7.329471 7.762117 9.367882 7.628174 5.958463 29 C 6.539927 7.059262 8.253769 6.554739 5.483567 30 C 7.503860 7.955977 9.365207 7.626021 6.284214 31 C 8.875243 9.282520 10.661062 8.923815 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714768 1.085744 2.893504 4.194699 3.000958 35 H 2.150346 4.149353 3.528130 1.086882 2.712022 36 H 2.164070 4.222767 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728510 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706560 3.898857 2.123257 3.543496 4.880037 40 H 5.157411 5.039519 3.415613 5.663726 6.461514 41 H 5.580455 5.721828 3.413911 5.319532 6.971027 42 H 4.941636 2.860260 3.751081 6.231008 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784915 7.210850 7.007911 45 H 6.334632 6.780274 8.538393 6.894973 4.845080 46 H 4.522986 5.212798 6.146645 4.512166 3.689292 47 H 8.269176 8.652921 10.348886 8.608956 6.854175 48 H 6.998265 7.509642 8.502996 6.866314 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740384 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402221 4.188439 6.811794 4.132505 4.810820 22 C 6.622632 7.216202 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874287 7.707619 1.466548 9.219148 9.076531 25 C 4.522275 4.151358 7.325864 5.119926 4.784043 26 C 9.083247 9.060683 2.503737 10.444410 10.427693 27 C 8.064145 7.478003 2.472177 9.355016 8.845358 28 C 10.270697 10.044788 3.769000 11.622408 11.422490 29 C 9.377970 8.637882 3.748474 10.650250 9.992457 30 C 10.408277 9.860955 4.259105 11.721406 11.230589 31 C 11.749457 11.073404 5.686461 13.046645 12.431126 32 H 2.760820 3.816951 4.306999 3.974935 4.781511 33 H 4.116698 4.454789 3.602462 5.440109 5.705745 34 H 2.947726 4.203389 4.621976 4.235529 5.205813 35 H 4.576348 3.790144 4.033835 5.595146 4.953751 36 H 3.408783 2.926057 5.315651 4.184058 3.783261 37 H 4.576537 4.561198 4.306014 5.529209 5.512100 38 H 3.955206 2.860592 4.879352 5.003838 4.168831 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390153 1.079580 42 H 3.338369 4.694726 7.039704 4.004221 5.209371 43 H 7.534219 8.247875 2.209275 8.878387 9.507501 44 H 5.391289 4.667078 8.066021 5.860540 5.182445 45 H 9.207989 9.454521 2.733927 10.574683 10.798333 46 H 7.300199 6.520115 2.654666 8.544055 7.873883 47 H 11.200692 11.071989 4.642849 12.562481 12.449443 48 H 9.714057 8.717975 4.613319 10.928741 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780120 0.000000 23 C 4.763758 8.794371 0.000000 24 C 7.858204 2.533826 9.730170 0.000000 25 C 2.084630 7.647180 5.213022 8.084690 0.000000 26 C 8.895697 3.025001 11.030072 1.398391 9.195953 27 C 8.066075 3.762968 9.672808 1.398285 7.950506 28 C 9.966173 4.404188 12.122374 2.416914 10.061398 29 C 9.230803 4.943140 10.896720 2.417045 8.932918 30 C 10.122791 5.206367 12.067117 2.792795 9.945892 31 C 11.372055 6.610485 13.330350 4.220170 11.050814 32 H 4.770408 4.224607 4.818669 5.677302 5.910398 33 H 3.242546 3.771765 6.090677 4.619530 3.878424 34 H 2.644511 4.386050 5.191171 5.900069 4.125570 35 H 6.310431 4.835700 5.722506 4.811631 6.487977 36 H 5.977265 5.788443 4.312078 6.337265 6.423214 37 H 6.866090 4.695517 5.916392 5.335342 7.509512 38 H 3.744336 5.583946 5.055366 5.570197 3.224896 39 H 4.676446 7.180691 3.364805 7.310550 4.233840 40 H 4.580510 8.491040 2.155721 9.946752 5.813578 41 H 5.645347 9.351515 2.135856 9.737068 5.297890 42 H 1.077179 6.805475 4.890351 8.200904 3.141137 43 H 7.495844 1.076215 9.760845 2.939877 8.430389 44 H 3.125130 8.496508 5.740722 8.695971 1.076922 45 H 9.011409 2.729075 11.279738 2.155586 9.531854 46 H 7.465903 4.019538 8.764760 2.137951 7.245573 47 H 10.812140 5.065278 13.112438 3.397100 10.965712 48 H 9.583985 5.880748 11.042283 3.397311 9.067796 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684648 4.935863 6.782464 6.166420 6.994918 34 H 6.905694 6.393467 8.135125 7.703974 8.492331 35 H 6.155312 4.567258 7.079534 5.745955 6.908926 36 H 7.641655 6.262150 8.679879 7.488438 8.617478 37 H 6.510034 5.477936 7.585317 6.716379 7.679766 38 H 6.878415 5.241773 7.733331 6.315588 7.492523 39 H 8.692007 6.902671 9.568026 7.970182 9.251660 40 H 11.115093 10.188881 12.341804 11.511531 12.528667 41 H 11.112969 9.373988 12.033267 10.441321 11.732310 42 H 9.172714 8.566297 10.323543 9.787225 10.608064 43 H 2.918230 4.306194 4.251122 5.305742 5.287654 44 H 9.810031 8.420364 10.573001 9.292818 10.339616 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310417 3.326627 0.000000 34 H 9.860040 2.569550 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677295 0.000000 36 H 9.885683 2.507718 4.711254 4.520810 1.771418 37 H 8.978001 2.481675 4.887659 4.824468 1.768631 38 H 8.661113 4.021567 2.530846 3.477143 3.441563 39 H 10.395789 4.260713 4.486808 4.652139 3.443787 40 H 13.880475 4.514213 6.118360 4.702367 6.481135 41 H 12.868368 5.748876 6.554733 6.208333 5.498386 42 H 11.904189 4.686798 3.636816 2.543239 6.701911 43 H 6.621751 5.159312 4.589507 5.146983 5.893661 44 H 11.355652 6.844796 4.764701 5.173443 7.097980 45 H 4.571688 6.838859 5.867985 6.893402 6.637277 46 H 4.588434 5.533687 4.471884 5.918503 3.687640 47 H 2.665328 8.940389 7.657949 8.959203 8.104044 48 H 2.666965 8.006616 6.670020 8.255203 5.947826 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785410 0.000000 39 H 3.030778 4.588939 2.400734 0.000000 40 H 5.012723 6.203711 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726528 2.496963 4.284237 42 H 6.213062 6.990960 4.555219 5.339188 4.216689 43 H 6.831245 5.669370 6.558943 8.232596 9.327574 44 H 7.099281 8.264028 3.743431 4.593959 6.582529 45 H 7.975083 6.751394 7.385582 9.197415 11.158005 46 H 5.407584 4.834082 4.361616 5.890340 9.428254 47 H 9.673623 8.510784 8.750567 10.620950 13.245276 48 H 7.710644 7.101366 6.423454 7.945968 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.390224 7.451961 0.000000 44 H 5.497802 4.153381 9.283161 0.000000 45 H 11.556148 9.167809 2.260228 10.223813 0.000000 46 H 8.356579 8.027174 4.769051 7.688024 4.279919 47 H 13.081593 11.124394 4.703255 11.485161 2.451354 48 H 10.378819 10.227729 6.322892 9.316628 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466056613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067737400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1301. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000003102 -0.000002139 2 9 0.000000225 -0.000003829 -0.000001397 3 9 0.000000451 -0.000000417 -0.000001541 4 8 0.000000131 0.000001526 0.000000382 5 7 -0.000000547 -0.000001999 0.000002886 6 7 0.000000336 0.000000409 -0.000001251 7 7 -0.000001204 -0.000000494 0.000003830 8 7 -0.000001357 -0.000002668 0.000004629 9 7 -0.000000225 0.000005711 0.000001741 10 6 -0.000000154 -0.000000456 0.000000015 11 6 0.000000534 -0.000000672 -0.000002190 12 6 -0.000000392 -0.000001969 0.000001372 13 6 0.000000146 -0.000000342 -0.000000664 14 6 0.000000886 0.000001029 -0.000003515 15 6 0.000000507 -0.000001377 -0.000001699 16 6 0.000000091 -0.000002144 -0.000001043 17 6 0.000000141 0.000001272 -0.000000418 18 6 0.000000070 -0.000000494 -0.000001078 19 6 0.000000433 -0.000002137 -0.000001378 20 6 0.000000209 0.000001300 -0.000000638 21 6 -0.000000983 -0.000003296 0.000003587 22 6 0.000000417 -0.000002829 -0.000001400 23 6 0.000000222 -0.000000365 -0.000001449 24 6 0.000000209 0.000000776 -0.000000439 25 6 -0.000001356 -0.000000315 0.000005445 26 6 0.000000245 0.000000105 -0.000000386 27 6 0.000000090 0.000002751 -0.000000140 28 6 -0.000000071 0.000001332 0.000000168 29 6 0.000000106 0.000003963 0.000000805 30 6 0.000000059 0.000003399 0.000000529 31 6 -0.000000428 0.000004461 0.000001487 32 1 0.000000549 -0.000002040 -0.000002740 33 1 -0.000000503 -0.000001710 0.000001668 34 1 -0.000000246 -0.000003471 0.000000563 35 1 0.000000808 0.000002367 -0.000002812 36 1 0.000001021 0.000001355 -0.000003647 37 1 0.000001278 0.000000785 -0.000004828 38 1 -0.000000442 0.000001511 0.000001886 39 1 0.000000102 0.000002667 0.000000105 40 1 0.000000345 -0.000003506 -0.000001908 41 1 0.000000200 0.000002676 -0.000000535 42 1 -0.000000927 -0.000004645 0.000002821 43 1 0.000000250 -0.000003531 -0.000001390 44 1 -0.000001564 0.000000324 0.000006204 45 1 0.000000133 -0.000001447 -0.000000788 46 1 0.000000120 0.000003219 0.000000028 47 1 -0.000000047 0.000000815 0.000000233 48 1 -0.000000087 0.000005500 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000057 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= 1.00D-11 DEPred=-8.86D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00144 0.00232 0.00362 0.00444 0.00595 Eigenvalues --- 0.00812 0.00952 0.01377 0.01428 0.01583 Eigenvalues --- 0.01848 0.01880 0.01917 0.02105 0.02118 Eigenvalues --- 0.02179 0.02186 0.02203 0.02213 0.02227 Eigenvalues --- 0.02228 0.02244 0.02255 0.02260 0.02261 Eigenvalues --- 0.02292 0.02304 0.02318 0.02322 0.02331 Eigenvalues --- 0.02470 0.02512 0.02551 0.03133 0.04045 Eigenvalues --- 0.04638 0.04937 0.05225 0.05582 0.05679 Eigenvalues --- 0.05771 0.05966 0.06061 0.06427 0.06883 Eigenvalues --- 0.07357 0.08068 0.08495 0.09187 0.12850 Eigenvalues --- 0.15092 0.15326 0.15927 0.15962 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16016 0.16085 0.16127 0.16870 0.17118 Eigenvalues --- 0.18543 0.19287 0.20425 0.22062 0.22365 Eigenvalues --- 0.22460 0.22932 0.23476 0.23926 0.24129 Eigenvalues --- 0.24626 0.24840 0.24894 0.25011 0.25111 Eigenvalues --- 0.25274 0.25404 0.25750 0.25921 0.27636 Eigenvalues --- 0.28829 0.29129 0.29984 0.31624 0.32460 Eigenvalues --- 0.32948 0.33327 0.33417 0.34588 0.34971 Eigenvalues --- 0.34980 0.35012 0.35267 0.35793 0.35849 Eigenvalues --- 0.35928 0.35942 0.35994 0.36046 0.36067 Eigenvalues --- 0.36143 0.36260 0.36411 0.36509 0.36570 Eigenvalues --- 0.38368 0.40593 0.41577 0.42266 0.42897 Eigenvalues --- 0.43809 0.44624 0.45379 0.46013 0.46765 Eigenvalues --- 0.47187 0.47409 0.47942 0.48260 0.48364 Eigenvalues --- 0.48723 0.49510 0.49967 0.52297 0.53088 Eigenvalues --- 0.53649 0.54432 0.55553 0.56669 0.60771 Eigenvalues --- 0.63532 0.66160 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.69511186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43748865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00001 -0.00001 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00001 -0.00001 -3.12734 D3 -0.00508 0.00000 0.00000 0.00001 0.00001 -0.00507 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00001 0.00001 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00001 0.00001 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 -0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18634 -0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89617 -0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97009 -0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13440 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05271 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02134 -0.00000 0.00000 0.00000 0.00000 -1.02134 D63 1.85361 0.00000 0.00000 0.00001 0.00001 1.85362 D64 -1.27817 0.00000 0.00000 0.00002 0.00002 -1.27815 D65 -2.27088 -0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88053 0.00000 0.00000 0.00002 0.00002 0.88055 D67 -0.17794 0.00000 0.00000 0.00001 0.00001 -0.17793 D68 2.97347 0.00000 0.00000 0.00002 0.00002 2.97348 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00001 -0.00001 0.00399 D86 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00005 0.00005 -3.03713 D90 0.10462 0.00000 0.00000 0.00005 0.00005 0.10467 D91 0.10998 0.00000 0.00000 0.00005 0.00005 0.11003 D92 -3.03141 0.00000 0.00000 0.00005 0.00005 -3.03136 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.809216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589767 2.604816 2 9 0 -3.553202 -0.922553 1.742798 3 9 0 -6.929483 -0.949129 -1.488776 4 8 0 -0.781926 0.296141 -1.225515 5 7 0 -2.162933 1.985914 0.796567 6 7 0 1.557641 -1.052122 0.242969 7 7 0 -1.952287 2.722387 -0.314931 8 7 0 -3.769967 3.465101 0.788629 9 7 0 8.637537 0.813775 -1.740318 10 6 0 -1.499926 -0.193405 -0.121952 11 6 0 -0.867515 -1.557406 0.270765 12 6 0 -1.361987 0.809633 1.042935 13 6 0 -2.968107 -0.399170 -0.485149 14 6 0 -0.773088 -2.484169 -0.937945 15 6 0 0.486257 -1.378429 0.890782 16 6 0 -3.928667 -0.756593 0.453180 17 6 0 -3.409653 -0.235999 -1.795238 18 6 0 2.649073 -0.943749 1.072464 19 6 0 -5.261915 -0.947310 0.151738 20 6 0 -4.738716 -0.418112 -2.151139 21 6 0 -3.256369 2.432431 1.429506 22 6 0 2.388541 -1.197931 2.391559 23 6 0 -5.642536 -0.770694 -1.166560 24 6 0 3.943383 -0.573156 0.490928 25 6 0 -2.940932 3.596729 -0.270669 26 6 0 5.117473 -0.564270 1.250487 27 6 0 4.009587 -0.218018 -0.859885 28 6 0 6.324764 -0.207262 0.682289 29 6 0 5.212662 0.139793 -1.438512 30 6 0 6.379282 0.147905 -0.669316 31 6 0 7.625278 0.515488 -1.260737 32 1 0 -1.527389 -1.994840 1.021254 33 1 0 -0.315903 1.101856 1.117494 34 1 0 -1.683401 0.381076 1.987325 35 1 0 -0.090133 -2.060917 -1.669891 36 1 0 -1.751072 -2.613724 -1.398582 37 1 0 -0.399915 -3.460472 -0.633871 38 1 0 -1.005491 1.237515 -1.313806 39 1 0 -2.679820 0.034280 -2.543602 40 1 0 -5.973245 -1.219386 0.915852 41 1 0 -5.075255 -0.290710 -3.168981 42 1 0 -3.627153 1.983707 2.335861 43 1 0 3.062510 -1.175435 3.230307 44 1 0 -3.059286 4.354083 -1.027087 45 1 0 5.093037 -0.845761 2.293850 46 1 0 3.100924 -0.226564 -1.443231 47 1 0 7.228200 -0.204317 1.274649 48 1 0 5.256798 0.414370 -2.482530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425476 0.000000 3 F 8.713574 4.673655 0.000000 4 O 4.531219 4.239819 6.277935 0.000000 5 N 4.945566 3.359670 6.046261 2.975118 0.000000 6 N 2.557852 5.327945 8.662611 3.073732 4.835163 7 N 5.860552 4.481380 6.295270 2.843515 1.349886 8 N 7.010939 4.495434 5.886811 4.798695 2.184174 9 N 9.332348 12.796916 15.668542 9.447711 11.156157 10 C 3.792639 2.867907 5.649728 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549341 2.879531 6.363947 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824841 14 C 3.953255 4.165821 6.368749 2.795156 4.992178 15 C 1.744968 4.153431 7.799987 2.981808 4.283210 16 C 5.204048 1.353378 3.579548 3.718635 3.279798 17 C 6.195076 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238430 9.915075 4.311587 5.640429 19 C 6.511866 2.334905 2.339247 4.849051 4.315472 20 C 7.345989 4.101542 2.349503 4.125909 4.593796 21 C 5.787730 3.382629 5.783000 4.211382 1.339997 22 C 1.711771 5.983396 10.096756 5.036599 5.778995 23 C 7.455125 3.585072 1.338617 4.976660 4.853905 24 C 3.973641 7.608419 11.058020 5.101999 6.627921 25 C 6.977636 4.985261 6.169048 4.057945 2.083026 26 C 4.699344 8.692028 12.360455 6.455524 7.727470 27 C 4.960114 8.029079 10.981498 4.832871 6.760263 28 C 6.069808 9.960448 13.451355 7.375511 8.767216 29 C 6.275434 9.385610 12.190979 6.000407 7.924843 30 C 6.751810 10.277082 13.379022 7.184304 8.859826 31 C 8.175440 11.663945 14.630044 8.410139 10.109586 32 H 2.791833 2.402987 6.047841 3.294279 4.037425 33 H 3.250123 3.869024 7.398556 2.521120 2.072697 34 H 3.180982 2.292465 6.432270 3.337995 2.055082 35 H 4.379209 4.993512 6.931492 2.496350 5.172692 36 H 4.822948 3.996999 5.440125 3.071890 5.113216 37 H 3.908806 4.693912 7.047905 3.822056 5.900636 38 H 5.136307 4.527643 6.317097 0.971578 2.520604 39 H 6.388352 4.477896 4.487694 2.325495 3.902919 40 H 6.928399 2.574599 2.601858 5.816535 4.980628 41 H 8.294219 5.180873 2.587425 4.749119 5.421273 42 H 5.646103 2.967075 5.842496 4.860720 2.124470 43 H 2.444569 6.785593 11.052641 6.066264 6.574379 44 H 7.932445 5.979891 6.581462 4.657536 3.120479 45 H 4.431105 8.664122 12.603966 6.942986 7.931541 46 H 4.882442 7.410302 10.056503 3.923919 6.133510 47 H 6.770412 10.815436 14.444073 8.406152 9.655001 48 H 7.094785 9.861890 12.302526 6.169299 8.262847 6 7 8 9 10 6 N 0.000000 7 N 5.184377 0.000000 8 N 7.006173 2.252428 0.000000 9 N 7.585507 10.854441 12.937204 0.000000 10 C 3.196761 2.956977 4.400785 10.315118 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553920 12 C 3.553915 2.418860 3.593681 10.379643 1.543397 13 C 4.630216 3.287093 4.147057 11.736169 1.526371 14 C 2.979533 5.374652 6.881581 10.004004 2.538058 15 C 1.293832 4.921070 6.448694 8.841482 2.524843 16 C 5.498282 4.074233 4.237972 12.852508 2.558660 17 C 5.430871 3.614868 4.528172 12.092966 2.539441 18 C 1.375147 6.044661 7.792470 6.845607 4.382218 19 C 6.820971 4.963677 4.701161 14.137753 3.846536 20 C 6.765932 4.582420 4.965889 13.439139 3.828558 21 C 6.060088 2.197218 1.319437 12.415024 3.519535 22 C 2.308266 6.444902 7.889263 7.756888 4.737824 23 C 7.342242 5.152167 5.027051 14.379159 4.311112 24 C 2.445947 6.802127 8.711596 5.379323 5.490851 25 C 6.489437 1.320549 1.351569 11.998568 4.057551 26 C 3.731688 7.951991 9.769122 4.820246 6.768390 27 C 2.814970 6.669850 8.763813 4.822621 5.558766 28 C 4.861301 8.836677 10.742493 3.501494 7.865924 29 C 4.196095 7.698618 9.833893 3.503585 6.848590 30 C 5.051786 8.727462 10.776671 2.586531 7.905568 31 C 6.444746 9.873941 11.947876 1.159155 9.223270 32 H 3.318411 4.921194 5.907133 10.901390 2.133739 33 H 2.985730 2.712143 4.198052 9.402880 2.148450 34 H 3.949834 3.294605 3.911756 10.982000 2.193796 35 H 2.718797 5.308816 7.079715 9.189180 2.805571 36 H 4.010096 5.448749 6.768452 10.944758 2.747873 37 H 3.225062 6.382736 7.832261 10.058278 3.485084 38 H 3.773014 2.024603 4.126100 9.661752 1.926789 39 H 5.186649 3.566819 4.905377 11.372574 2.703402 40 H 7.562737 5.763724 5.178324 14.988794 4.705344 41 H 7.497764 5.193966 5.610042 13.831183 4.698599 42 H 6.362275 3.221417 2.146823 12.977157 3.912257 43 H 3.347241 7.273920 8.612729 7.729489 5.746115 44 H 7.221919 2.096436 2.142938 12.241656 4.891883 45 H 4.092398 8.317092 9.970059 5.620681 7.051867 46 H 2.430337 5.958550 8.112875 5.641334 4.786930 47 H 5.825665 9.765946 11.604332 3.480340 8.839162 48 H 4.823143 7.873775 10.074221 3.484221 7.182969 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061104 0.000000 15 C 1.499717 2.868235 3.845096 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857127 4.479925 17 C 3.532272 3.652603 1.392093 3.569411 4.868055 18 C 3.658645 4.377650 5.854522 4.257443 2.213532 19 C 4.438145 4.369270 2.442874 4.868153 5.811499 20 C 4.706358 4.807470 2.431242 4.633211 6.121751 21 C 4.792505 2.524201 3.430301 5.995371 5.368438 22 C 3.902421 4.462685 6.132466 4.768218 2.429732 23 C 5.048331 5.069753 2.784766 5.167183 6.493389 24 C 4.915481 5.510333 6.982241 5.285711 3.572123 25 C 5.581873 3.462156 4.001743 6.490156 6.151974 26 C 6.145425 6.626771 8.271414 6.570689 4.715973 27 C 5.182514 5.790562 6.990097 5.292968 4.101858 28 C 7.329469 7.762106 9.367881 7.628169 5.958461 29 C 6.539928 7.059198 8.253748 6.554765 5.483567 30 C 7.503858 7.955937 9.365195 7.626032 6.284213 31 C 8.875242 9.282476 10.661048 8.923827 7.692956 32 H 1.090878 2.809430 2.625086 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158536 2.616614 34 H 2.714767 1.085744 2.893507 4.194700 3.000947 35 H 2.150346 4.149349 3.528137 1.086882 2.712021 36 H 2.164070 4.222768 2.686965 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728511 38 H 3.215818 2.421653 2.686498 3.747828 3.732115 39 H 3.706558 3.898860 2.123257 3.543494 4.880039 40 H 5.157410 5.039521 3.415613 5.663734 6.461508 41 H 5.580452 5.721831 3.413911 5.319533 6.971027 42 H 4.941630 2.860259 3.751072 6.231004 5.505666 43 H 4.934560 5.319893 7.125695 5.813684 3.485923 44 H 6.436923 4.441727 4.784916 7.210849 7.007909 45 H 6.334627 6.780300 8.538403 6.894948 4.845076 46 H 4.522988 5.212706 6.146613 4.512212 3.689294 47 H 8.269173 8.652924 10.348890 8.608943 6.854173 48 H 6.998267 7.509558 8.502967 6.866353 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609478 6.740384 0.000000 19 C 1.380141 2.779848 7.964387 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402216 4.188436 6.811777 4.132500 4.810818 22 C 6.622628 7.216206 1.368392 7.975530 8.487757 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874277 7.707617 1.466548 9.219140 9.076530 25 C 4.522277 4.151363 7.325851 5.119930 4.784050 26 C 9.083245 9.060689 2.503737 10.444408 10.427698 27 C 8.064123 7.477990 2.472177 9.354998 8.845348 28 C 10.270691 10.044791 3.768999 11.622404 11.422494 29 C 9.377948 8.637869 3.748474 10.650232 9.992448 30 C 10.408262 9.860949 4.259104 11.721394 11.230586 31 C 11.749441 11.073397 5.686460 13.046632 12.431122 32 H 2.760815 3.816944 4.306999 3.974929 4.781503 33 H 4.116699 4.454790 3.602445 5.440111 5.705747 34 H 2.947730 4.203393 4.621954 4.235534 5.205817 35 H 4.576356 3.790151 4.033835 5.595156 4.953759 36 H 3.408794 2.926056 5.315652 4.184070 3.783262 37 H 4.576542 4.561197 4.306019 5.529213 5.512100 38 H 3.955207 2.860597 4.879348 5.003841 4.168836 39 H 3.341527 1.079702 6.513798 3.859481 2.144234 40 H 2.146752 3.858636 8.628144 1.078836 3.401843 41 H 3.827762 2.159721 8.836377 3.390153 1.079580 42 H 3.338359 4.694719 7.039686 4.004210 5.209364 43 H 7.534216 8.247880 2.209274 8.878382 9.507503 44 H 5.391291 4.667083 8.066009 5.860543 5.182453 45 H 9.207995 9.454533 2.733926 10.574686 10.798342 46 H 7.300168 6.520092 2.654665 8.544031 7.873867 47 H 11.200692 11.071997 4.642849 12.562481 12.449450 48 H 9.714027 8.717954 4.613318 10.928718 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763755 8.794369 0.000000 24 C 7.858174 2.533826 9.730166 0.000000 25 C 2.084631 7.647188 5.213028 8.084661 0.000000 26 C 8.895701 3.025003 11.030073 1.398391 9.195962 27 C 8.065997 3.762965 9.672796 1.398285 7.950420 28 C 9.966163 4.404189 12.122374 2.416914 10.061391 29 C 9.230720 4.943138 10.896708 2.417045 8.932824 30 C 10.122740 5.206365 12.067111 2.792794 9.945837 31 C 11.371997 6.610483 13.330342 4.220170 11.050750 32 H 4.770406 4.224607 4.818661 5.677303 5.910398 33 H 3.242549 3.771773 6.090679 4.619498 3.878423 34 H 2.644512 4.386044 5.191176 5.900039 4.125571 35 H 6.310426 4.835694 5.722516 4.811634 6.487975 36 H 5.977264 5.788439 4.312086 6.337269 6.423214 37 H 6.866087 4.695509 5.916395 5.335354 7.509511 38 H 3.744334 5.583958 5.055370 5.570184 3.224895 39 H 4.676444 7.180699 3.364805 7.310552 4.233845 40 H 4.580506 8.491032 2.155721 9.946742 5.813581 41 H 5.645346 9.351518 2.135856 9.737070 5.297898 42 H 1.077179 6.805475 4.890342 8.200874 3.141137 43 H 7.495852 1.076215 9.760844 2.939876 8.430402 44 H 3.125130 8.496518 5.740729 8.695943 1.076922 45 H 9.011449 2.729079 11.279743 2.155585 9.531901 46 H 7.465792 4.019534 8.764742 2.137951 7.245446 47 H 10.812150 5.065280 13.112441 3.397099 10.965728 48 H 9.583872 5.880745 11.042266 3.397311 9.067663 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800975 6.111782 8.060188 7.485678 8.364497 33 H 5.684649 4.935783 6.782451 6.166341 6.994870 34 H 6.905686 6.393406 8.135107 7.703912 8.492289 35 H 6.155300 4.567285 7.079526 5.745981 6.908934 36 H 7.641645 6.262172 8.679874 7.488460 8.617486 37 H 6.510020 5.477984 7.585312 6.716426 7.679788 38 H 6.878424 5.241721 7.733332 6.315534 7.492496 39 H 8.692016 6.902661 9.568032 7.970171 9.251658 40 H 11.115088 10.188863 12.341798 11.511512 12.528654 41 H 11.112976 9.373984 12.033274 10.441316 11.732311 42 H 9.172716 8.566224 10.323531 9.787147 10.608016 43 H 2.918233 4.306190 4.251124 5.305737 5.287652 44 H 9.810043 8.420275 10.572995 9.292719 10.339560 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310365 3.326633 0.000000 34 H 9.859994 2.569555 1.773748 0.000000 35 H 8.144498 3.051610 4.221803 4.677292 0.000000 36 H 9.885693 2.507719 4.711251 4.520816 1.771418 37 H 8.978026 2.481675 4.887655 4.824469 1.768631 38 H 8.661081 4.021567 2.530841 3.477142 3.441559 39 H 10.395785 4.260707 4.486808 4.652141 3.443791 40 H 13.880460 4.514208 6.118362 4.702371 6.481145 41 H 12.868368 5.748868 6.554734 6.208338 5.498395 42 H 11.904134 4.686794 3.636820 2.543241 6.701906 43 H 6.621748 5.159313 4.589521 5.146980 5.893655 44 H 11.355586 6.844796 4.764700 5.173444 7.097978 45 H 4.571688 6.838854 5.868020 6.893418 6.637251 46 H 4.588434 5.533693 4.471769 5.918421 3.687692 47 H 2.665327 8.940387 7.657955 8.959198 8.104028 48 H 2.666965 8.006621 6.669918 8.255125 5.947866 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923662 4.785407 0.000000 39 H 3.030770 4.588935 2.400739 0.000000 40 H 5.012737 6.203718 5.973803 4.938234 0.000000 41 H 4.425031 6.191363 4.726534 2.496964 4.284237 42 H 6.213060 6.990955 4.555215 5.339183 4.216679 43 H 6.831241 5.669361 6.558957 8.232605 9.327566 44 H 7.099279 8.264027 3.743431 4.593965 6.582532 45 H 7.975060 6.751355 7.385613 9.197431 11.158005 46 H 5.407623 4.834159 4.361528 5.890319 9.428230 47 H 9.673610 8.510766 8.750580 10.620962 13.245273 48 H 7.710678 7.101433 6.423376 7.945949 11.846183 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390228 7.451966 0.000000 44 H 5.497812 4.153381 9.283176 0.000000 45 H 11.556158 9.167845 2.260238 10.223864 0.000000 46 H 8.356568 8.027070 4.769045 7.687893 4.279918 47 H 13.081602 11.124402 4.703259 11.485180 2.451355 48 H 10.378809 10.227625 6.322886 9.316486 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2477855537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2079536177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2327 2220. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000004015 -0.000002303 2 9 0.000000227 -0.000003772 -0.000001400 3 9 0.000000394 -0.000000404 -0.000001569 4 8 0.000000017 0.000001606 0.000000325 5 7 -0.000001116 -0.000001998 0.000002787 6 7 0.000000470 -0.000000042 -0.000001261 7 7 -0.000000668 -0.000000009 0.000004136 8 7 -0.000000946 -0.000002367 0.000005139 9 7 -0.000000303 0.000005626 0.000001832 10 6 -0.000000127 -0.000000520 -0.000000016 11 6 0.000000467 -0.000000560 -0.000002118 12 6 -0.000000370 -0.000001952 0.000001318 13 6 0.000000182 -0.000000334 -0.000000767 14 6 0.000000942 0.000000972 -0.000003486 15 6 0.000000421 -0.000000680 -0.000001590 16 6 0.000000136 -0.000002109 -0.000001007 17 6 0.000000227 0.000001328 -0.000000294 18 6 0.000000136 -0.000000806 -0.000001158 19 6 0.000000376 -0.000002148 -0.000001430 20 6 0.000000168 0.000001302 -0.000000674 21 6 -0.000001018 -0.000003468 0.000003440 22 6 0.000000255 -0.000002107 -0.000001258 23 6 0.000000326 -0.000000397 -0.000001346 24 6 0.000000211 0.000000718 -0.000000452 25 6 -0.000001857 -0.000000973 0.000004950 26 6 0.000000197 0.000000117 -0.000000382 27 6 0.000000036 0.000002738 -0.000000072 28 6 -0.000000155 0.000001307 0.000000346 29 6 -0.000000022 0.000003928 0.000000716 30 6 -0.000000009 0.000003330 0.000000602 31 6 -0.000000073 0.000004666 0.000001195 32 1 0.000000672 -0.000002070 -0.000002774 33 1 -0.000000465 -0.000001756 0.000001706 34 1 -0.000000361 -0.000003453 0.000000564 35 1 0.000000785 0.000002360 -0.000002781 36 1 0.000000996 0.000001355 -0.000003657 37 1 0.000001262 0.000000764 -0.000004837 38 1 -0.000000477 0.000001533 0.000001853 39 1 0.000000111 0.000002693 0.000000076 40 1 0.000000370 -0.000003515 -0.000001914 41 1 0.000000202 0.000002687 -0.000000538 42 1 -0.000000941 -0.000004594 0.000002762 43 1 0.000000224 -0.000003430 -0.000001366 44 1 -0.000001545 0.000000362 0.000006216 45 1 0.000000141 -0.000001401 -0.000000767 46 1 0.000000120 0.000003166 0.000000005 47 1 -0.000000002 0.000000844 0.000000263 48 1 -0.000000064 0.000005478 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000075 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= -1.27D-11 DEPred=-1.81D-11 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00137 0.00247 0.00304 0.00428 0.00605 Eigenvalues --- 0.00801 0.00950 0.01380 0.01422 0.01594 Eigenvalues --- 0.01847 0.01892 0.01927 0.02103 0.02118 Eigenvalues --- 0.02179 0.02187 0.02201 0.02226 0.02227 Eigenvalues --- 0.02232 0.02253 0.02255 0.02261 0.02287 Eigenvalues --- 0.02291 0.02317 0.02321 0.02330 0.02419 Eigenvalues --- 0.02493 0.02545 0.02551 0.03139 0.04070 Eigenvalues --- 0.04683 0.04945 0.05222 0.05577 0.05680 Eigenvalues --- 0.05774 0.05973 0.06095 0.06455 0.06840 Eigenvalues --- 0.07385 0.08162 0.08494 0.09175 0.12903 Eigenvalues --- 0.15097 0.15377 0.15873 0.15963 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16017 0.16084 0.16140 0.16863 0.17122 Eigenvalues --- 0.18566 0.19255 0.20260 0.22061 0.22399 Eigenvalues --- 0.22521 0.22940 0.23499 0.23914 0.24162 Eigenvalues --- 0.24635 0.24829 0.24898 0.25010 0.25113 Eigenvalues --- 0.25286 0.25405 0.25757 0.25952 0.27517 Eigenvalues --- 0.28913 0.29133 0.29993 0.31628 0.32478 Eigenvalues --- 0.33004 0.33282 0.33504 0.34605 0.34971 Eigenvalues --- 0.34980 0.35014 0.35266 0.35759 0.35867 Eigenvalues --- 0.35928 0.35943 0.35998 0.36047 0.36070 Eigenvalues --- 0.36143 0.36251 0.36414 0.36511 0.36579 Eigenvalues --- 0.38399 0.40517 0.41643 0.42287 0.42898 Eigenvalues --- 0.43834 0.44642 0.45456 0.45945 0.46769 Eigenvalues --- 0.47172 0.47379 0.47939 0.48273 0.48361 Eigenvalues --- 0.48725 0.49418 0.49940 0.52334 0.52986 Eigenvalues --- 0.53662 0.54410 0.55554 0.56829 0.60852 Eigenvalues --- 0.63525 0.66124 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.45286612D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40500 0.59500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00001 -0.00000 0.00001 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00507 -0.00000 -0.00001 0.00000 -0.00001 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87249 0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01573 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00001 3.12706 D13 1.96348 0.00000 0.00001 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17691 0.00000 0.00001 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00001 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00001 -0.90841 D31 1.24180 0.00000 -0.00000 -0.00000 -0.00001 1.24179 D32 -2.99092 -0.00000 -0.00000 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00000 -0.00000 -0.00001 -0.81954 D35 1.23093 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00000 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00000 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00001 -0.89617 D39 1.28857 -0.00000 -0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 -0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 -0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 0.00000 -0.00000 -0.00000 -0.00000 -0.97009 D56 -3.06617 0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 -0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13440 -0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05271 -0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02134 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00001 -0.00000 -0.00001 1.85361 D64 -1.27815 -0.00000 -0.00001 -0.00000 -0.00001 -1.27817 D65 -2.27087 0.00000 -0.00001 -0.00000 -0.00001 -2.27087 D66 0.88055 -0.00000 -0.00001 -0.00000 -0.00001 0.88053 D67 -0.17793 -0.00000 -0.00001 -0.00000 -0.00001 -0.17794 D68 2.97348 -0.00000 -0.00001 -0.00000 -0.00001 2.97347 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00399 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00001 -0.00000 0.00001 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 -0.00003 -0.00000 -0.00003 -3.03715 D90 0.10467 -0.00000 -0.00003 -0.00000 -0.00003 0.10464 D91 0.11003 -0.00000 -0.00003 0.00000 -0.00003 0.11000 D92 -3.03136 -0.00000 -0.00003 0.00000 -0.00003 -3.03139 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.691319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589751 2.604815 2 9 0 -3.553207 -0.922566 1.742790 3 9 0 -6.929477 -0.949133 -1.488797 4 8 0 -0.781925 0.296158 -1.225505 5 7 0 -2.162950 1.985911 0.796583 6 7 0 1.557646 -1.052121 0.242966 7 7 0 -1.952308 2.722390 -0.314911 8 7 0 -3.769985 3.465096 0.788660 9 7 0 8.637551 0.813736 -1.740329 10 6 0 -1.499927 -0.193398 -0.121948 11 6 0 -0.867511 -1.557398 0.270762 12 6 0 -1.361998 0.809633 1.042947 13 6 0 -2.968106 -0.399167 -0.485152 14 6 0 -0.773083 -2.484157 -0.937952 15 6 0 0.486260 -1.378420 0.890779 16 6 0 -3.928668 -0.756599 0.453172 17 6 0 -3.409648 -0.235988 -1.795242 18 6 0 2.649076 -0.943742 1.072461 19 6 0 -5.261914 -0.947319 0.151723 20 6 0 -4.738709 -0.418103 -2.151148 21 6 0 -3.256383 2.432424 1.429529 22 6 0 2.388542 -1.197912 2.391558 23 6 0 -5.642531 -0.770696 -1.166575 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940954 3.596729 -0.270642 26 6 0 5.117472 -0.564233 1.250493 27 6 0 4.009601 -0.218064 -0.859901 28 6 0 6.324764 -0.207234 0.682293 29 6 0 5.212678 0.139737 -1.438530 30 6 0 6.379291 0.147885 -0.669324 31 6 0 7.625290 0.515458 -1.260747 32 1 0 -1.527383 -1.994838 1.021250 33 1 0 -0.315915 1.101860 1.117512 34 1 0 -1.683414 0.381068 1.987332 35 1 0 -0.090133 -2.060898 -1.669898 36 1 0 -1.751068 -2.613715 -1.398585 37 1 0 -0.399905 -3.460459 -0.633882 38 1 0 -1.005498 1.237532 -1.313793 39 1 0 -2.679813 0.034299 -2.543601 40 1 0 -5.973246 -1.219403 0.915833 41 1 0 -5.075245 -0.290696 -3.168991 42 1 0 -3.627164 1.983695 2.335884 43 1 0 3.062509 -1.175411 3.230307 44 1 0 -3.059313 4.354087 -1.027055 45 1 0 5.093029 -0.845685 2.293867 46 1 0 3.100943 -0.226638 -1.443255 47 1 0 7.228195 -0.204259 1.274661 48 1 0 5.256821 0.414277 -2.482557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531210 4.239819 6.277935 0.000000 5 N 4.945557 3.359667 6.046257 2.975119 0.000000 6 N 2.557852 5.327953 8.662613 3.073736 4.835179 7 N 5.860542 4.481375 6.295261 2.843515 1.349886 8 N 7.010929 4.495435 5.886818 4.798701 2.184174 9 N 9.332348 12.796931 15.668545 9.447722 11.156197 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809158 12 C 3.549332 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953259 4.165817 6.368745 2.795160 4.992178 15 C 1.744968 4.153435 7.799989 2.981805 4.283213 16 C 5.204050 1.353378 3.579548 3.718635 3.279795 17 C 6.195074 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238438 9.915077 4.311585 5.640440 19 C 6.511869 2.334905 2.339247 4.849051 4.315468 20 C 7.345989 4.101542 2.349503 4.125910 4.593794 21 C 5.787720 3.382631 5.783007 4.211387 1.339997 22 C 1.711771 5.983402 10.096757 5.036591 5.778992 23 C 7.455127 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608429 11.058021 5.102001 6.627941 25 C 6.977626 4.985257 6.169042 4.057948 2.083026 26 C 4.699344 8.692033 12.360454 6.455518 7.727470 27 C 4.960115 8.029097 10.981503 4.832889 6.760313 28 C 6.069808 9.960455 13.451355 7.375508 8.767225 29 C 6.275435 9.385629 12.190984 6.000426 7.924896 30 C 6.751811 10.277095 13.379024 7.184312 8.859859 31 C 8.175441 11.663959 14.630047 8.410148 10.109623 32 H 2.791833 2.402988 6.047846 3.294280 4.037422 33 H 3.250109 3.869022 7.398555 2.521120 2.072698 34 H 3.180977 2.292463 6.432268 3.337995 2.055081 35 H 4.379214 4.993507 6.931482 2.496353 5.172694 36 H 4.822950 3.996990 5.440118 3.071899 5.113216 37 H 3.908812 4.693910 7.047904 3.822058 5.900636 38 H 5.136299 4.527642 6.317092 0.971578 2.520606 39 H 6.388347 4.477896 4.487694 2.325495 3.902918 40 H 6.928404 2.574599 2.601858 5.816534 4.980624 41 H 8.294219 5.180873 2.587425 4.749119 5.421271 42 H 5.646095 2.967083 5.842511 4.860726 2.124471 43 H 2.444569 6.785598 11.052643 6.066255 6.574373 44 H 7.932435 5.979887 6.581453 4.657539 3.120478 45 H 4.431104 8.664121 12.603963 6.942972 7.931521 46 H 4.882444 7.410325 10.056510 3.923952 6.133581 47 H 6.770411 10.815440 14.444071 8.406144 9.654998 48 H 7.094786 9.861912 12.302533 6.169326 8.262917 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006189 2.252428 0.000000 9 N 7.585508 10.854487 12.937250 0.000000 10 C 3.196767 2.956975 4.400789 10.315131 0.000000 11 C 2.477391 4.453806 5.823918 10.000648 1.553920 12 C 3.553930 2.418860 3.593682 10.379673 1.543397 13 C 4.630220 3.287088 4.147063 11.736178 1.526371 14 C 2.979529 5.374652 6.881586 10.003996 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498287 4.074226 4.237976 12.852519 2.558660 17 C 5.430871 3.614862 4.528180 12.092970 2.539440 18 C 1.375147 6.044672 7.792480 6.845608 4.382221 19 C 6.820975 4.963669 4.701165 14.137761 3.846536 20 C 6.765933 4.582412 4.965898 13.439142 3.828558 21 C 6.060104 2.197218 1.319437 12.415064 3.519539 22 C 2.308266 6.444898 7.889257 7.756889 4.737821 23 C 7.342244 5.152158 5.027058 14.379163 4.311112 24 C 2.445947 6.802148 8.711616 5.379324 5.490857 25 C 6.489453 1.320549 1.351569 11.998617 4.057553 26 C 3.731689 7.951991 9.769118 4.820246 6.768388 27 C 2.814969 6.669906 8.763868 4.822621 5.558785 28 C 4.861302 8.836687 10.742499 3.501494 7.865926 29 C 4.196095 7.698678 9.833952 3.503585 6.848608 30 C 5.051787 8.727498 10.776707 2.586531 7.905579 31 C 6.444746 9.873983 11.947917 1.159155 9.223282 32 H 3.318410 4.921192 5.907135 10.901389 2.133739 33 H 2.985749 2.712146 4.198050 9.402916 2.148450 34 H 3.949850 3.294604 3.911755 10.982030 2.193796 35 H 2.718796 5.308817 7.079719 9.189176 2.805570 36 H 4.010094 5.448750 6.768458 10.944753 2.747874 37 H 3.225052 6.382736 7.832265 10.058258 3.485085 38 H 3.773024 2.024603 4.126104 9.661777 1.926788 39 H 5.186648 3.566814 4.905386 11.372576 2.703402 40 H 7.562742 5.763715 5.178327 14.988804 4.705344 41 H 7.497763 5.193958 5.610051 13.831182 4.698599 42 H 6.362291 3.221417 2.146823 12.977194 3.912264 43 H 3.347241 7.273913 8.612719 7.729490 5.746111 44 H 7.221935 2.096436 2.142938 12.241710 4.891883 45 H 4.092401 8.317070 9.970030 5.620680 7.051859 46 H 2.430335 5.958630 8.112953 5.641334 4.786958 47 H 5.825666 9.765943 11.604323 3.480340 8.839160 48 H 4.823142 7.873857 10.074303 3.484221 7.182994 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479928 17 C 3.532273 3.652602 1.392092 3.569409 4.868055 18 C 3.658645 4.377660 5.854524 4.257442 2.213533 19 C 4.438146 4.369268 2.442874 4.868148 5.811502 20 C 4.706359 4.807469 2.431242 4.633208 6.121751 21 C 4.792508 2.524201 3.430308 5.995374 5.368442 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167179 6.493390 24 C 4.915481 5.510350 6.982245 5.285708 3.572123 25 C 5.581874 3.462156 4.001742 6.490158 6.151977 26 C 6.145427 6.626772 8.271413 6.570695 4.715974 27 C 5.182513 5.790602 6.990110 5.292952 4.101858 28 C 7.329470 7.762113 9.367882 7.628172 5.958462 29 C 6.539927 7.059239 8.253761 6.554749 5.483567 30 C 7.503859 7.955963 9.365203 7.626025 6.284214 31 C 8.875242 9.282505 10.661057 8.923820 7.692957 32 H 1.090878 2.809427 2.625089 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616617 34 H 2.714767 1.085744 2.893506 4.194699 3.000952 35 H 2.150346 4.149351 3.528130 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215819 2.421655 2.686495 3.747831 3.732116 39 H 3.706558 3.898859 2.123257 3.543494 4.880037 40 H 5.157411 5.039519 3.415613 5.663728 6.461512 41 H 5.580453 5.721830 3.413911 5.319530 6.971027 42 H 4.941635 2.860260 3.751084 6.231010 5.505671 43 H 4.934560 5.319888 7.125694 5.813687 3.485923 44 H 6.436924 4.441727 4.784914 7.210851 7.007911 45 H 6.334630 6.780284 8.538397 6.894963 4.845078 46 H 4.522987 5.212763 6.146632 4.512184 3.689293 47 H 8.269175 8.652923 10.348888 8.608951 6.854174 48 H 6.998266 7.509611 8.502985 6.866329 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402221 4.188444 6.811787 4.132506 4.810826 22 C 6.622631 7.216203 1.368392 7.975533 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874284 7.707617 1.466548 9.219145 9.076530 25 C 4.522273 4.151362 7.325861 5.119924 4.784047 26 C 9.083247 9.060684 2.503737 10.444410 10.427695 27 C 8.064137 7.477997 2.472177 9.355009 8.845353 28 C 10.270695 10.044789 3.768999 11.622407 11.422491 29 C 9.377962 8.637876 3.748474 10.650243 9.992453 30 C 10.408272 9.860952 4.259104 11.721401 11.230587 31 C 11.749451 11.073401 5.686460 13.046640 12.431123 32 H 2.760818 3.816948 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602456 5.440109 5.705746 34 H 2.947728 4.203392 4.621967 4.235532 5.205816 35 H 4.576349 3.790143 4.033837 5.595147 4.953750 36 H 3.408787 2.926057 5.315652 4.184061 3.783261 37 H 4.576540 4.561197 4.306014 5.529212 5.512100 38 H 3.955205 2.860592 4.879352 5.003837 4.168831 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146751 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390153 1.079580 42 H 3.338371 4.694732 7.039696 4.004224 5.209379 43 H 7.534218 8.247876 2.209275 8.878385 9.507501 44 H 5.391286 4.667080 8.066019 5.860536 5.182448 45 H 9.207992 9.454525 2.733926 10.574684 10.798336 46 H 7.300187 6.520105 2.654665 8.544046 7.873876 47 H 11.200693 11.071992 4.642849 12.562482 12.449445 48 H 9.714045 8.717966 4.613319 10.928732 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780119 0.000000 23 C 4.763763 8.794370 0.000000 24 C 7.858193 2.533826 9.730168 0.000000 25 C 2.084631 7.647184 5.213024 8.084683 0.000000 26 C 8.895698 3.025002 11.030072 1.398391 9.195960 27 C 8.066046 3.762967 9.672802 1.398286 7.950478 28 C 9.966170 4.404188 12.122374 2.416914 10.061400 29 C 9.230773 4.943139 10.896715 2.417045 8.932888 30 C 10.122772 5.206366 12.067114 2.792794 9.945876 31 C 11.372034 6.610484 13.330346 4.220170 11.050795 32 H 4.770406 4.224607 4.818666 5.677302 5.910397 33 H 3.242546 3.771768 6.090678 4.619519 3.878424 34 H 2.644511 4.386046 5.191175 5.900058 4.125571 35 H 6.310430 4.835700 5.722506 4.811634 6.487977 36 H 5.977267 5.788442 4.312080 6.337268 6.423217 37 H 6.866091 4.695513 5.916394 5.335344 7.509513 38 H 3.744338 5.583952 5.055365 5.570195 3.224898 39 H 4.676452 7.180693 3.364805 7.310549 4.233846 40 H 4.580510 8.491038 2.155722 9.946749 5.813575 41 H 5.645354 9.351516 2.135856 9.737068 5.297896 42 H 1.077179 6.805472 4.890357 8.200892 3.141137 43 H 7.495844 1.076215 9.760845 2.939877 8.430394 44 H 3.125130 8.496513 5.740722 8.695965 1.076922 45 H 9.011424 2.729077 11.279740 2.155586 9.531875 46 H 7.465862 4.019537 8.764753 2.137951 7.245529 47 H 10.812144 5.065278 13.112439 3.397099 10.965723 48 H 9.583944 5.880747 11.042276 3.397311 9.067751 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684650 4.935834 6.782460 6.166391 6.994901 34 H 6.905691 6.393444 8.135118 7.703951 8.492315 35 H 6.155310 4.567270 7.079533 5.745967 6.908931 36 H 7.641651 6.262160 8.679878 7.488448 8.617482 37 H 6.510026 5.477952 7.585312 6.716394 7.679772 38 H 6.878421 5.241755 7.733334 6.315570 7.492515 39 H 8.692010 6.902666 9.568027 7.970176 9.251658 40 H 11.115092 10.188874 12.341802 11.511524 12.528662 41 H 11.112971 9.373985 12.033269 10.441318 11.732309 42 H 9.172713 8.566270 10.323537 9.787196 10.608045 43 H 2.918231 4.306192 4.251123 5.305740 5.287653 44 H 9.810041 8.420336 10.573005 9.292787 10.339601 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310399 3.326629 0.000000 34 H 9.860023 2.569550 1.773748 0.000000 35 H 8.144493 3.051610 4.221809 4.677293 0.000000 36 H 9.885688 2.507717 4.711254 4.520812 1.771418 37 H 8.978008 2.481676 4.887657 4.824468 1.768631 38 H 8.661103 4.021567 2.530845 3.477143 3.441561 39 H 10.395786 4.260710 4.486808 4.652141 3.443784 40 H 13.880469 4.514212 6.118360 4.702369 6.481137 41 H 12.868367 5.748873 6.554734 6.208337 5.498385 42 H 11.904168 4.686797 3.636816 2.543240 6.701911 43 H 6.621749 5.159312 4.589512 5.146980 5.893661 44 H 11.355634 6.844795 4.764701 5.173443 7.097979 45 H 4.571688 6.838857 5.868000 6.893408 6.637269 46 H 4.588434 5.533689 4.471841 5.918472 3.687661 47 H 2.665328 8.940388 7.657953 8.959201 8.104040 48 H 2.666965 8.006618 6.669982 8.255173 5.947843 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785409 0.000000 39 H 3.030776 4.588936 2.400735 0.000000 40 H 5.012726 6.203715 5.973799 4.938234 0.000000 41 H 4.425032 6.191363 4.726529 2.496964 4.284237 42 H 6.213065 6.990961 4.555221 5.339194 4.216691 43 H 6.831244 5.669366 6.558950 8.232598 9.327572 44 H 7.099283 8.264029 3.743433 4.593964 6.582524 45 H 7.975074 6.751376 7.385597 9.197420 11.158006 46 H 5.407601 4.834109 4.361584 5.890330 9.428244 47 H 9.673618 8.510774 8.750575 10.620953 13.245275 48 H 7.710658 7.101389 6.423426 7.945960 11.846197 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.390225 7.451958 0.000000 44 H 5.497807 4.153381 9.283167 0.000000 45 H 11.556151 9.167820 2.260232 10.223837 0.000000 46 H 8.356574 8.027135 4.769048 7.687979 4.279918 47 H 13.081596 11.124395 4.703256 11.485175 2.451355 48 H 10.378814 10.227691 6.322889 9.316581 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470500487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072181230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3260 2844. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000003530 -0.000002099 2 9 0.000000207 -0.000003806 -0.000001380 3 9 0.000000394 -0.000000415 -0.000001564 4 8 -0.000000069 0.000001536 0.000000484 5 7 -0.000000590 -0.000001898 0.000002615 6 7 0.000000461 0.000000223 -0.000001264 7 7 -0.000001115 -0.000000256 0.000004154 8 7 -0.000001456 -0.000002292 0.000004820 9 7 -0.000000234 0.000005683 0.000001775 10 6 -0.000000024 -0.000000366 -0.000000130 11 6 0.000000515 -0.000000684 -0.000002138 12 6 -0.000000430 -0.000001921 0.000001270 13 6 0.000000152 -0.000000393 -0.000000637 14 6 0.000000916 0.000001046 -0.000003463 15 6 0.000000349 -0.000001076 -0.000001735 16 6 0.000000216 -0.000002108 -0.000001077 17 6 0.000000138 0.000001307 -0.000000383 18 6 0.000000288 -0.000000588 -0.000001020 19 6 0.000000329 -0.000002153 -0.000001441 20 6 0.000000251 0.000001340 -0.000000681 21 6 -0.000000977 -0.000003395 0.000003537 22 6 0.000000319 -0.000002482 -0.000001534 23 6 0.000000277 -0.000000390 -0.000001338 24 6 0.000000119 0.000000726 -0.000000436 25 6 -0.000001259 -0.000000851 0.000005131 26 6 -0.000000005 0.000000056 -0.000000422 27 6 0.000000032 0.000002688 0.000000148 28 6 -0.000000039 0.000001269 0.000000391 29 6 -0.000000189 0.000003986 0.000000570 30 6 -0.000000088 0.000003299 0.000000715 31 6 0.000000050 0.000004661 0.000001198 32 1 0.000000617 -0.000002037 -0.000002782 33 1 -0.000000534 -0.000001736 0.000001703 34 1 -0.000000279 -0.000003478 0.000000618 35 1 0.000000814 0.000002367 -0.000002812 36 1 0.000000998 0.000001360 -0.000003673 37 1 0.000001275 0.000000757 -0.000004825 38 1 -0.000000416 0.000001465 0.000001890 39 1 0.000000082 0.000002656 0.000000084 40 1 0.000000339 -0.000003510 -0.000001901 41 1 0.000000228 0.000002672 -0.000000524 42 1 -0.000000954 -0.000004713 0.000002891 43 1 0.000000196 -0.000003506 -0.000001397 44 1 -0.000001593 0.000000348 0.000006249 45 1 0.000000165 -0.000001435 -0.000000817 46 1 0.000000143 0.000003229 -0.000000001 47 1 0.000000017 0.000000815 0.000000239 48 1 -0.000000042 0.000005529 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000050 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= -3.23D-11 DEPred=-2.69D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00231 0.00389 0.00439 0.00597 Eigenvalues --- 0.00804 0.00967 0.01385 0.01408 0.01588 Eigenvalues --- 0.01849 0.01896 0.01925 0.02104 0.02118 Eigenvalues --- 0.02179 0.02187 0.02205 0.02226 0.02227 Eigenvalues --- 0.02230 0.02253 0.02255 0.02261 0.02279 Eigenvalues --- 0.02293 0.02317 0.02321 0.02330 0.02366 Eigenvalues --- 0.02482 0.02518 0.02551 0.03130 0.04050 Eigenvalues --- 0.04728 0.04954 0.05225 0.05579 0.05680 Eigenvalues --- 0.05774 0.05979 0.06145 0.06459 0.06890 Eigenvalues --- 0.07403 0.08093 0.08481 0.09204 0.12832 Eigenvalues --- 0.15149 0.15336 0.15841 0.15963 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16009 Eigenvalues --- 0.16017 0.16083 0.16147 0.16878 0.17163 Eigenvalues --- 0.18563 0.19345 0.20166 0.22067 0.22363 Eigenvalues --- 0.22468 0.22871 0.23498 0.23920 0.24142 Eigenvalues --- 0.24643 0.24851 0.24898 0.25005 0.25115 Eigenvalues --- 0.25293 0.25439 0.25767 0.25995 0.27551 Eigenvalues --- 0.28869 0.29187 0.30017 0.31656 0.32474 Eigenvalues --- 0.33017 0.33288 0.33474 0.34614 0.34972 Eigenvalues --- 0.34978 0.35015 0.35257 0.35734 0.35870 Eigenvalues --- 0.35931 0.35944 0.36001 0.36048 0.36065 Eigenvalues --- 0.36141 0.36245 0.36412 0.36512 0.36591 Eigenvalues --- 0.38413 0.40707 0.41686 0.42292 0.42905 Eigenvalues --- 0.43816 0.44443 0.45385 0.45913 0.46768 Eigenvalues --- 0.47214 0.47433 0.47998 0.48267 0.48380 Eigenvalues --- 0.48760 0.49356 0.50001 0.52318 0.52892 Eigenvalues --- 0.53649 0.54446 0.55572 0.56746 0.60874 Eigenvalues --- 0.63716 0.66052 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.69534073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53712 0.46288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 -0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 0.00000 -0.00000 2.09241 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00001 0.00000 0.00545 D2 -3.12734 -0.00000 -0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00001 -0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00001 0.00000 -0.00000 1.96349 D14 -2.24632 -0.00000 -0.00001 0.00000 -0.00000 -2.24632 D15 -0.17690 -0.00000 -0.00001 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 -0.00001 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90841 0.00000 0.00000 -0.00000 -0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81954 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 0.00000 0.00000 -0.00000 -0.00000 -0.89617 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 -0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00000 0.00001 1.85361 D64 -1.27817 0.00000 0.00001 -0.00000 0.00000 -1.27817 D65 -2.27087 0.00000 0.00000 0.00000 0.00001 -2.27087 D66 0.88053 0.00000 0.00001 -0.00000 0.00000 0.88054 D67 -0.17794 0.00000 0.00000 0.00000 0.00000 -0.17793 D68 2.97347 -0.00000 0.00001 -0.00001 0.00000 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00001 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03715 0.00000 0.00001 0.00000 0.00002 -3.03714 D90 0.10464 0.00000 0.00001 0.00000 0.00002 0.10465 D91 0.11000 0.00000 0.00001 0.00000 0.00002 0.11002 D92 -3.03139 0.00000 0.00001 0.00000 0.00002 -3.03137 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.649680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589756 2.604817 2 9 0 -3.553208 -0.922561 1.742792 3 9 0 -6.929476 -0.949134 -1.488797 4 8 0 -0.781924 0.296156 -1.225504 5 7 0 -2.162948 1.985912 0.796580 6 7 0 1.557646 -1.052122 0.242968 7 7 0 -1.952301 2.722392 -0.314914 8 7 0 -3.769984 3.465097 0.788648 9 7 0 8.637547 0.813744 -1.740331 10 6 0 -1.499927 -0.193398 -0.121946 11 6 0 -0.867512 -1.557399 0.270766 12 6 0 -1.361998 0.809634 1.042946 13 6 0 -2.968106 -0.399168 -0.485151 14 6 0 -0.773084 -2.484160 -0.937946 15 6 0 0.486260 -1.378421 0.890782 16 6 0 -3.928669 -0.756597 0.453173 17 6 0 -3.409646 -0.235992 -1.795241 18 6 0 2.649077 -0.943743 1.072463 19 6 0 -5.261914 -0.947318 0.151724 20 6 0 -4.738708 -0.418107 -2.151148 21 6 0 -3.256385 2.432425 1.429520 22 6 0 2.388543 -1.197912 2.391560 23 6 0 -5.642530 -0.770697 -1.166575 24 6 0 3.943388 -0.573157 0.490925 25 6 0 -2.940950 3.596729 -0.270651 26 6 0 5.117475 -0.564252 1.250488 27 6 0 4.009596 -0.218045 -0.859895 28 6 0 6.324767 -0.207251 0.682288 29 6 0 5.212671 0.139759 -1.438525 30 6 0 6.379289 0.147889 -0.669325 31 6 0 7.625287 0.515464 -1.260748 32 1 0 -1.527383 -1.994837 1.021255 33 1 0 -0.315915 1.101861 1.117512 34 1 0 -1.683416 0.381072 1.987332 35 1 0 -0.090135 -2.060903 -1.669893 36 1 0 -1.751070 -2.613719 -1.398578 37 1 0 -0.399906 -3.460461 -0.633875 38 1 0 -1.005496 1.237529 -1.313793 39 1 0 -2.679811 0.034293 -2.543600 40 1 0 -5.973247 -1.219399 0.915834 41 1 0 -5.075243 -0.290702 -3.168991 42 1 0 -3.627170 1.983697 2.335873 43 1 0 3.062511 -1.175409 3.230308 44 1 0 -3.059306 4.354086 -1.027066 45 1 0 5.093036 -0.845721 2.293857 46 1 0 3.100935 -0.226606 -1.443244 47 1 0 7.228201 -0.204290 1.274651 48 1 0 5.256811 0.414315 -2.482548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531213 4.239819 6.277934 0.000000 5 N 4.945564 3.359666 6.046257 2.975118 0.000000 6 N 2.557851 5.327954 8.662612 3.073736 4.835180 7 N 5.860548 4.481377 6.295266 2.843515 1.349886 8 N 7.010937 4.495434 5.886814 4.798698 2.184174 9 N 9.332348 12.796930 15.668542 9.447718 11.156190 10 C 3.792637 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341408 2.383656 3.809159 12 C 3.549339 2.879529 6.363945 2.397084 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824839 14 C 3.953257 4.165817 6.368744 2.795160 4.992178 15 C 1.744968 4.153437 7.799989 2.981806 4.283214 16 C 5.204054 1.353378 3.579548 3.718635 3.279795 17 C 6.195076 3.606891 3.604398 2.740931 3.634370 18 C 2.534874 6.238440 9.915077 4.311585 5.640441 19 C 6.511873 2.334905 2.339247 4.849051 4.315468 20 C 7.345991 4.101542 2.349503 4.125909 4.593794 21 C 5.787730 3.382628 5.783002 4.211384 1.339997 22 C 1.711771 5.983404 10.096758 5.036591 5.778994 23 C 7.455130 3.585072 1.338617 4.976659 4.853901 24 C 3.973641 7.608430 11.058020 5.102000 6.627941 25 C 6.977633 4.985257 6.169043 4.057945 2.083026 26 C 4.699344 8.692037 12.360455 6.455521 7.727479 27 C 4.960114 8.029093 10.981498 4.832881 6.760299 28 C 6.069808 9.960458 13.451355 7.375510 8.767231 29 C 6.275435 9.385625 12.190978 6.000418 7.924881 30 C 6.751811 10.277094 13.379021 7.184308 8.859854 31 C 8.175441 11.663958 14.630043 8.410145 10.109617 32 H 2.791833 2.402989 6.047847 3.294280 4.037423 33 H 3.250115 3.869022 7.398555 2.521121 2.072698 34 H 3.180985 2.292462 6.432268 3.337996 2.055081 35 H 4.379213 4.993508 6.931480 2.496353 5.172693 36 H 4.822948 3.996990 5.440117 3.071900 5.113216 37 H 3.908808 4.693911 7.047903 3.822059 5.900636 38 H 5.136303 4.527642 6.317092 0.971578 2.520604 39 H 6.388349 4.477896 4.487694 2.325494 3.902918 40 H 6.928408 2.574599 2.601859 5.816534 4.980625 41 H 8.294220 5.180873 2.587425 4.749118 5.421271 42 H 5.646106 2.967077 5.842501 4.860723 2.124471 43 H 2.444569 6.785601 11.052644 6.066255 6.574375 44 H 7.932441 5.979888 6.581456 4.657536 3.120478 45 H 4.431104 8.664129 12.603966 6.942978 7.931538 46 H 4.882443 7.410318 10.056503 3.923937 6.133556 47 H 6.770412 10.815445 14.444073 8.406148 9.655010 48 H 7.094786 9.861906 12.302525 6.169315 8.262895 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006189 2.252428 0.000000 9 N 7.585508 10.854475 12.937242 0.000000 10 C 3.196767 2.956977 4.400788 10.315128 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553921 12 C 3.553931 2.418860 3.593681 10.379670 1.543397 13 C 4.630220 3.287092 4.147061 11.736175 1.526371 14 C 2.979529 5.374654 6.881583 10.003998 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524844 16 C 5.498288 4.074230 4.237974 12.852517 2.558660 17 C 5.430870 3.614866 4.528176 12.092965 2.539440 18 C 1.375147 6.044671 7.792482 6.845608 4.382221 19 C 6.820976 4.963674 4.701162 14.137759 3.846536 20 C 6.765932 4.582417 4.965893 13.439137 3.828558 21 C 6.060105 2.197218 1.319437 12.415059 3.519537 22 C 2.308266 6.444898 7.889261 7.756889 4.737822 23 C 7.342244 5.152163 5.027054 14.379160 4.311112 24 C 2.445946 6.802144 8.711615 5.379324 5.490856 25 C 6.489452 1.320549 1.351569 11.998606 4.057552 26 C 3.731688 7.951996 9.769129 4.820246 6.768391 27 C 2.814969 6.669887 8.763852 4.822622 5.558778 28 C 4.861301 8.836689 10.742507 3.501494 7.865927 29 C 4.196095 7.698658 9.833935 3.503586 6.848602 30 C 5.051786 8.727489 10.776702 2.586532 7.905576 31 C 6.444746 9.873972 11.947910 1.159155 9.223279 32 H 3.318410 4.921194 5.907135 10.901389 2.133739 33 H 2.985750 2.712144 4.198051 9.402912 2.148450 34 H 3.949852 3.294604 3.911755 10.982028 2.193796 35 H 2.718797 5.308817 7.079717 9.189177 2.805570 36 H 4.010095 5.448752 6.768455 10.944755 2.747875 37 H 3.225052 6.382738 7.832264 10.058262 3.485085 38 H 3.773024 2.024603 4.126101 9.661771 1.926789 39 H 5.186646 3.566817 4.905382 11.372571 2.703401 40 H 7.562743 5.763719 5.178325 14.988802 4.705344 41 H 7.497762 5.193963 5.610047 13.831177 4.698599 42 H 6.362293 3.221417 2.146823 12.977192 3.912261 43 H 3.347241 7.273912 8.612723 7.729489 5.746111 44 H 7.221933 2.096436 2.142938 12.241696 4.891883 45 H 4.092399 8.317085 9.970052 5.620681 7.051865 46 H 2.430336 5.958600 8.112925 5.641335 4.786947 47 H 5.825665 9.765951 11.604339 3.480340 8.839163 48 H 4.823142 7.873828 10.074276 3.484222 7.182984 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857123 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377662 5.854525 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868147 5.811503 20 C 4.706359 4.807468 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430304 5.995372 5.368443 22 C 3.902421 4.462685 6.132466 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167178 6.493390 24 C 4.915481 5.510350 6.982244 5.285708 3.572123 25 C 5.581873 3.462156 4.001742 6.490156 6.151976 26 C 6.145426 6.626780 8.271415 6.570691 4.715974 27 C 5.182513 5.790592 6.990104 5.292958 4.101858 28 C 7.329469 7.762119 9.367882 7.628169 5.958462 29 C 6.539927 7.059229 8.253755 6.554754 5.483567 30 C 7.503859 7.955960 9.365200 7.626026 6.284213 31 C 8.875242 9.282501 10.661054 8.923821 7.692957 32 H 1.090878 2.809427 2.625090 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714768 1.085744 2.893505 4.194700 3.000955 35 H 2.150346 4.149351 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687331 3.998661 1.088525 2.728509 38 H 3.215819 2.421654 2.686496 3.747832 3.732116 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157411 5.039519 3.415613 5.663727 6.461513 41 H 5.580452 5.721830 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751078 6.231006 5.505673 43 H 4.934560 5.319890 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007911 45 H 6.334628 6.780299 8.538402 6.894955 4.845077 46 H 4.522987 5.212745 6.146623 4.512195 3.689293 47 H 8.269174 8.652933 10.348891 8.608946 6.854173 48 H 6.998266 7.509596 8.502976 6.866338 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188439 6.811790 4.132502 4.810821 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874284 7.707615 1.466548 9.219145 9.076528 25 C 4.522273 4.151361 7.325861 5.119925 4.784047 26 C 9.083249 9.060685 2.503737 10.444412 10.427695 27 C 8.064132 7.477991 2.472177 9.355005 8.845348 28 C 10.270697 10.044788 3.768999 11.622408 11.422490 29 C 9.377957 8.637870 3.748474 10.650238 9.992447 30 C 10.408270 9.860948 4.259104 11.721399 11.230583 31 C 11.749449 11.073396 5.686460 13.046638 12.431119 32 H 2.760819 3.816949 4.306999 3.974934 4.781508 33 H 4.116698 4.454790 3.602458 5.440109 5.705746 34 H 2.947727 4.203391 4.621970 4.235531 5.205815 35 H 4.576348 3.790141 4.033837 5.595146 4.953747 36 H 3.408786 2.926056 5.315652 4.184060 3.783259 37 H 4.576540 4.561196 4.306013 5.529211 5.512099 38 H 3.955205 2.860593 4.879352 5.003837 4.168832 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338363 4.694725 7.039701 4.004215 5.209370 43 H 7.534220 8.247876 2.209274 8.878387 9.507502 44 H 5.391288 4.667081 8.066018 5.860539 5.182449 45 H 9.207998 9.454528 2.733926 10.574689 10.798338 46 H 7.300179 6.520096 2.654665 8.544038 7.873868 47 H 11.200696 11.071993 4.642849 12.562484 12.449446 48 H 9.714038 8.717957 4.613318 10.928724 10.035594 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763757 8.794371 0.000000 24 C 7.858194 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213024 8.084680 0.000000 26 C 8.895710 3.025003 11.030073 1.398391 9.195969 27 C 8.066033 3.762966 9.672797 1.398285 7.950459 28 C 9.966178 4.404189 12.122374 2.416914 10.061405 29 C 9.230759 4.943138 10.896710 2.417045 8.932867 30 C 10.122770 5.206366 12.067111 2.792794 9.945868 31 C 11.372030 6.610484 13.330343 4.220170 11.050785 32 H 4.770406 4.224607 4.818667 5.677302 5.910397 33 H 3.242547 3.771770 6.090677 4.619519 3.878424 34 H 2.644511 4.386050 5.191174 5.900059 4.125570 35 H 6.310428 4.835700 5.722504 4.811634 6.487975 36 H 5.977264 5.788441 4.312078 6.337268 6.423216 37 H 6.866089 4.695512 5.916393 5.335345 7.509512 38 H 3.744335 5.583952 5.055366 5.570192 3.224895 39 H 4.676447 7.180693 3.364805 7.310547 4.233844 40 H 4.580506 8.491040 2.155722 9.946749 5.813576 41 H 5.645349 9.351516 2.135856 9.737066 5.297895 42 H 1.077179 6.805479 4.890348 8.200895 3.141137 43 H 7.495849 1.076215 9.760846 2.939876 8.430395 44 H 3.125130 8.496513 5.740724 8.695960 1.076922 45 H 9.011446 2.729078 11.279743 2.155586 9.531894 46 H 7.465838 4.019535 8.764745 2.137951 7.245498 47 H 10.812159 5.065279 13.112441 3.397099 10.965734 48 H 9.583922 5.880745 11.042268 3.397311 9.067720 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111780 8.060188 7.485677 8.364496 33 H 5.684659 4.935822 6.782466 6.166380 6.994898 34 H 6.905700 6.393436 8.135124 7.703944 8.492314 35 H 6.155306 4.567277 7.079530 5.745972 6.908932 36 H 7.641648 6.262165 8.679875 7.488453 8.617483 37 H 6.510019 5.477961 7.585307 6.716403 7.679774 38 H 6.878425 5.241743 7.733336 6.315558 7.492510 39 H 8.692009 6.902659 9.568026 7.970169 9.251654 40 H 11.115094 10.188870 12.341804 11.511520 12.528661 41 H 11.112970 9.373980 12.033267 10.441311 11.732305 42 H 9.172727 8.566259 10.323548 9.787185 10.608045 43 H 2.918233 4.306191 4.251124 5.305739 5.287653 44 H 9.810048 8.420314 10.573008 9.292764 10.339591 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310395 3.326629 0.000000 34 H 9.860022 2.569551 1.773748 0.000000 35 H 8.144495 3.051610 4.221810 4.677294 0.000000 36 H 9.885689 2.507717 4.711254 4.520812 1.771418 37 H 8.978010 2.481676 4.887658 4.824469 1.768631 38 H 8.661097 4.021567 2.530845 3.477143 3.441562 39 H 10.395781 4.260710 4.486808 4.652140 3.443782 40 H 13.880468 4.514213 6.118360 4.702368 6.481136 41 H 12.868362 5.748873 6.554734 6.208336 5.498382 42 H 11.904166 4.686795 3.636818 2.543240 6.701908 43 H 6.621749 5.159313 4.589513 5.146984 5.893661 44 H 11.355621 6.844795 4.764701 5.173443 7.097978 45 H 4.571689 6.838855 5.868017 6.893423 6.637262 46 H 4.588435 5.533690 4.471819 5.918457 3.687674 47 H 2.665328 8.940387 7.657964 8.959211 8.104035 48 H 2.666965 8.006619 6.669965 8.255161 5.947852 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785409 0.000000 39 H 3.030776 4.588935 2.400735 0.000000 40 H 5.012725 6.203715 5.973800 4.938234 0.000000 41 H 4.425031 6.191362 4.726529 2.496964 4.284237 42 H 6.213060 6.990958 4.555218 5.339188 4.216682 43 H 6.831244 5.669365 6.558949 8.232597 9.327574 44 H 7.099283 8.264028 3.743431 4.593964 6.582527 45 H 7.975067 6.751362 7.385606 9.197422 11.158011 46 H 5.407611 4.834127 4.361562 5.890320 9.428238 47 H 9.673613 8.510765 8.750580 10.620953 13.245279 48 H 7.710666 7.101404 6.423408 7.945949 11.846190 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.390225 7.451966 0.000000 44 H 5.497808 4.153381 9.283167 0.000000 45 H 11.556152 9.167844 2.260236 10.223855 0.000000 46 H 8.356566 8.027115 4.769046 7.687946 4.279918 47 H 13.081595 11.124413 4.703258 11.485185 2.451355 48 H 10.378805 10.227672 6.322887 9.316546 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470741849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072422585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1601 750. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000003085 -0.000002036 2 9 0.000000213 -0.000003822 -0.000001390 3 9 0.000000460 -0.000000415 -0.000001548 4 8 0.000000036 0.000001403 0.000000548 5 7 -0.000000670 -0.000001996 0.000003098 6 7 0.000000242 0.000000423 -0.000001243 7 7 -0.000001139 -0.000000514 0.000003748 8 7 -0.000001382 -0.000002781 0.000004763 9 7 -0.000000281 0.000005671 0.000001764 10 6 0.000000000 -0.000000400 -0.000000195 11 6 0.000000529 -0.000000709 -0.000002122 12 6 -0.000000354 -0.000002002 0.000001271 13 6 0.000000110 -0.000000390 -0.000000555 14 6 0.000000906 0.000001046 -0.000003479 15 6 0.000000543 -0.000001403 -0.000001859 16 6 0.000000125 -0.000002133 -0.000001120 17 6 0.000000113 0.000001304 -0.000000406 18 6 0.000000120 -0.000000462 -0.000001112 19 6 0.000000414 -0.000002143 -0.000001433 20 6 0.000000220 0.000001333 -0.000000664 21 6 -0.000001029 -0.000003148 0.000003452 22 6 0.000000349 -0.000002857 -0.000001414 23 6 0.000000207 -0.000000390 -0.000001334 24 6 0.000000185 0.000000789 -0.000000447 25 6 -0.000001357 -0.000000258 0.000005418 26 6 0.000000171 0.000000097 -0.000000374 27 6 0.000000105 0.000002732 -0.000000064 28 6 -0.000000001 0.000001364 0.000000184 29 6 0.000000017 0.000003941 0.000000691 30 6 -0.000000075 0.000003321 0.000000634 31 6 -0.000000172 0.000004573 0.000001382 32 1 0.000000592 -0.000001992 -0.000002781 33 1 -0.000000494 -0.000001704 0.000001705 34 1 -0.000000265 -0.000003495 0.000000597 35 1 0.000000818 0.000002369 -0.000002821 36 1 0.000001007 0.000001361 -0.000003672 37 1 0.000001270 0.000000779 -0.000004826 38 1 -0.000000436 0.000001528 0.000001907 39 1 0.000000089 0.000002660 0.000000075 40 1 0.000000349 -0.000003509 -0.000001925 41 1 0.000000223 0.000002679 -0.000000538 42 1 -0.000000861 -0.000004646 0.000002750 43 1 0.000000255 -0.000003540 -0.000001355 44 1 -0.000001568 0.000000328 0.000006216 45 1 0.000000137 -0.000001411 -0.000000774 46 1 0.000000120 0.000003190 0.000000010 47 1 -0.000000038 0.000000846 0.000000240 48 1 -0.000000059 0.000005470 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000052 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 1.41D-11 DEPred=-8.65D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00241 0.00327 0.00420 0.00607 Eigenvalues --- 0.00790 0.00944 0.01396 0.01414 0.01590 Eigenvalues --- 0.01847 0.01889 0.01918 0.02105 0.02118 Eigenvalues --- 0.02179 0.02187 0.02207 0.02223 0.02227 Eigenvalues --- 0.02230 0.02249 0.02255 0.02262 0.02277 Eigenvalues --- 0.02293 0.02317 0.02319 0.02331 0.02348 Eigenvalues --- 0.02476 0.02524 0.02562 0.03146 0.04075 Eigenvalues --- 0.04780 0.04955 0.05215 0.05572 0.05680 Eigenvalues --- 0.05775 0.05969 0.06150 0.06521 0.06885 Eigenvalues --- 0.07429 0.08198 0.08516 0.09179 0.12921 Eigenvalues --- 0.15119 0.15344 0.15793 0.15969 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16010 Eigenvalues --- 0.16018 0.16083 0.16155 0.16930 0.17149 Eigenvalues --- 0.18571 0.19269 0.20109 0.22066 0.22396 Eigenvalues --- 0.22550 0.22864 0.23501 0.23888 0.24175 Eigenvalues --- 0.24622 0.24822 0.24901 0.25007 0.25121 Eigenvalues --- 0.25304 0.25430 0.25775 0.26008 0.27499 Eigenvalues --- 0.28987 0.29194 0.30015 0.31674 0.32519 Eigenvalues --- 0.33034 0.33201 0.33604 0.34612 0.34972 Eigenvalues --- 0.34982 0.35017 0.35256 0.35751 0.35897 Eigenvalues --- 0.35926 0.35942 0.36000 0.36048 0.36074 Eigenvalues --- 0.36145 0.36276 0.36413 0.36516 0.36586 Eigenvalues --- 0.38439 0.40524 0.41644 0.42280 0.42903 Eigenvalues --- 0.43779 0.44665 0.45393 0.45919 0.46746 Eigenvalues --- 0.47211 0.47447 0.47965 0.48280 0.48405 Eigenvalues --- 0.48754 0.49372 0.49968 0.52432 0.52844 Eigenvalues --- 0.53691 0.54431 0.55581 0.56918 0.60940 Eigenvalues --- 0.63768 0.66066 1.28571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.67694759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58489 0.41511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 0.00000 -0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00001 -0.00001 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00001 0.00001 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 -0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 0.00000 3.12706 D13 1.96349 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24632 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00001 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21343 0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00000 -0.00000 -0.00000 1.85361 D64 -1.27817 -0.00000 -0.00000 0.00000 0.00000 -1.27816 D65 -2.27087 -0.00000 -0.00000 -0.00000 -0.00000 -2.27087 D66 0.88054 0.00000 -0.00000 0.00000 0.00000 0.88054 D67 -0.17793 -0.00000 -0.00000 -0.00000 -0.00000 -0.17794 D68 2.97347 0.00000 -0.00000 0.00000 0.00000 2.97347 D69 0.00665 -0.00000 -0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00001 0.00400 D86 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03714 -0.00000 -0.00001 0.00000 -0.00001 -3.03714 D90 0.10465 -0.00000 -0.00001 0.00000 -0.00001 0.10465 D91 0.11002 -0.00000 -0.00001 0.00000 -0.00001 0.11001 D92 -3.03137 -0.00000 -0.00001 -0.00000 -0.00001 -3.03138 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01226 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.502244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589750 2.604818 2 9 0 -3.553208 -0.922565 1.742791 3 9 0 -6.929476 -0.949134 -1.488797 4 8 0 -0.781923 0.296155 -1.225503 5 7 0 -2.162948 1.985912 0.796581 6 7 0 1.557645 -1.052120 0.242968 7 7 0 -1.952301 2.722392 -0.314912 8 7 0 -3.769984 3.465096 0.788649 9 7 0 8.637547 0.813742 -1.740332 10 6 0 -1.499927 -0.193399 -0.121946 11 6 0 -0.867512 -1.557399 0.270766 12 6 0 -1.361998 0.809633 1.042947 13 6 0 -2.968106 -0.399168 -0.485151 14 6 0 -0.773084 -2.484160 -0.937947 15 6 0 0.486260 -1.378421 0.890782 16 6 0 -3.928669 -0.756599 0.453173 17 6 0 -3.409647 -0.235990 -1.795241 18 6 0 2.649076 -0.943742 1.072463 19 6 0 -5.261914 -0.947319 0.151724 20 6 0 -4.738708 -0.418105 -2.151148 21 6 0 -3.256385 2.432424 1.429521 22 6 0 2.388543 -1.197913 2.391559 23 6 0 -5.642530 -0.770697 -1.166575 24 6 0 3.943387 -0.573155 0.490925 25 6 0 -2.940948 3.596731 -0.270648 26 6 0 5.117473 -0.564245 1.250489 27 6 0 4.009597 -0.218050 -0.859897 28 6 0 6.324765 -0.207245 0.682289 29 6 0 5.212672 0.139752 -1.438527 30 6 0 6.379289 0.147888 -0.669325 31 6 0 7.625287 0.515462 -1.260748 32 1 0 -1.527384 -1.994837 1.021254 33 1 0 -0.315915 1.101860 1.117513 34 1 0 -1.683415 0.381070 1.987333 35 1 0 -0.090135 -2.060902 -1.669893 36 1 0 -1.751069 -2.613719 -1.398580 37 1 0 -0.399905 -3.460461 -0.633876 38 1 0 -1.005495 1.237529 -1.313792 39 1 0 -2.679812 0.034296 -2.543600 40 1 0 -5.973247 -1.219402 0.915833 41 1 0 -5.075244 -0.290698 -3.168991 42 1 0 -3.627171 1.983694 2.335873 43 1 0 3.062511 -1.175412 3.230307 44 1 0 -3.059302 4.354089 -1.027062 45 1 0 5.093034 -0.845709 2.293860 46 1 0 3.100936 -0.226615 -1.443247 47 1 0 7.228198 -0.204281 1.274654 48 1 0 5.256813 0.414304 -2.482551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531210 4.239819 6.277935 0.000000 5 N 4.945557 3.359669 6.046258 2.975118 0.000000 6 N 2.557852 5.327952 8.662612 3.073733 4.835176 7 N 5.860541 4.481379 6.295267 2.843516 1.349886 8 N 7.010931 4.495436 5.886814 4.798698 2.184174 9 N 9.332348 12.796930 15.668542 9.447717 11.156190 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809158 12 C 3.549332 2.879530 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953259 4.165816 6.368744 2.795160 4.992178 15 C 1.744968 4.153435 7.799989 2.981804 4.283212 16 C 5.204051 1.353378 3.579548 3.718635 3.279796 17 C 6.195074 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238438 9.915076 4.311583 5.640439 19 C 6.511871 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593794 21 C 5.787723 3.382631 5.783002 4.211384 1.339997 22 C 1.711771 5.983404 10.096758 5.036590 5.778993 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608429 11.058020 5.101998 6.627939 25 C 6.977626 4.985261 6.169046 4.057947 2.083026 26 C 4.699344 8.692035 12.360454 6.455518 7.727474 27 C 4.960114 8.029093 10.981499 4.832881 6.760301 28 C 6.069808 9.960457 13.451354 7.375507 8.767227 29 C 6.275435 9.385625 12.190979 6.000418 7.924884 30 C 6.751811 10.277094 13.379021 7.184308 8.859854 31 C 8.175441 11.663958 14.630044 8.410144 10.109617 32 H 2.791834 2.402987 6.047847 3.294280 4.037422 33 H 3.250108 3.869023 7.398555 2.521120 2.072698 34 H 3.180979 2.292464 6.432268 3.337995 2.055081 35 H 4.379214 4.993506 6.931480 2.496352 5.172693 36 H 4.822950 3.996988 5.440118 3.071900 5.113216 37 H 3.908812 4.693909 7.047904 3.822058 5.900636 38 H 5.136297 4.527643 6.317094 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902917 40 H 6.928406 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749120 5.421271 42 H 5.646099 2.967079 5.842500 4.860723 2.124471 43 H 2.444569 6.785601 11.052645 6.066254 6.574375 44 H 7.932434 5.979891 6.581460 4.657538 3.120479 45 H 4.431105 8.664126 12.603965 6.942975 7.931531 46 H 4.882443 7.410319 10.056505 3.923940 6.133562 47 H 6.770412 10.815443 14.444072 8.406145 9.655005 48 H 7.094786 9.861907 12.302527 6.169317 8.262900 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006186 2.252428 0.000000 9 N 7.585508 10.854475 12.937242 0.000000 10 C 3.196766 2.956977 4.400787 10.315128 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553928 2.418860 3.593681 10.379670 1.543397 13 C 4.630219 3.287092 4.147060 11.736175 1.526371 14 C 2.979529 5.374653 6.881583 10.003996 2.538059 15 C 1.293832 4.921071 6.448697 8.841482 2.524843 16 C 5.498286 4.074231 4.237975 12.852517 2.558660 17 C 5.430870 3.614865 4.528175 12.092965 2.539441 18 C 1.375147 6.044668 7.792479 6.845608 4.382220 19 C 6.820974 4.963675 4.701164 14.137758 3.846536 20 C 6.765931 4.582417 4.965892 13.439137 3.828558 21 C 6.060102 2.197217 1.319437 12.415060 3.519537 22 C 2.308266 6.444897 7.889260 7.756889 4.737822 23 C 7.342243 5.152164 5.027054 14.379160 4.311112 24 C 2.445947 6.802142 8.711613 5.379324 5.490855 25 C 6.489449 1.320549 1.351569 11.998605 4.057553 26 C 3.731689 7.951992 9.769124 4.820246 6.768389 27 C 2.814969 6.669889 8.763854 4.822622 5.558779 28 C 4.861302 8.836685 10.742503 3.501495 7.865926 29 C 4.196095 7.698661 9.833938 3.503585 6.848603 30 C 5.051786 8.727489 10.776701 2.586532 7.905576 31 C 6.444746 9.873972 11.947911 1.159155 9.223279 32 H 3.318410 4.921193 5.907134 10.901389 2.133739 33 H 2.985747 2.712144 4.198051 9.402912 2.148450 34 H 3.949850 3.294604 3.911755 10.982028 2.193796 35 H 2.718797 5.308817 7.079716 9.189176 2.805570 36 H 4.010095 5.448753 6.768455 10.944753 2.747875 37 H 3.225053 6.382737 7.832263 10.058260 3.485085 38 H 3.773020 2.024603 4.126101 9.661769 1.926788 39 H 5.186646 3.566816 4.905380 11.372571 2.703402 40 H 7.562742 5.763721 5.178327 14.988801 4.705344 41 H 7.497762 5.193962 5.610045 13.831177 4.698599 42 H 6.362290 3.221417 2.146823 12.977193 3.912260 43 H 3.347241 7.273912 8.612723 7.729490 5.746111 44 H 7.221930 2.096436 2.142938 12.241695 4.891884 45 H 4.092400 8.317077 9.970044 5.620681 7.051862 46 H 2.430335 5.958606 8.112930 5.641334 4.786949 47 H 5.825666 9.765945 11.604333 3.480340 8.839162 48 H 4.823142 7.873833 10.074282 3.484221 7.182987 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888422 3.061100 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857122 4.479928 17 C 3.532273 3.652602 1.392092 3.569409 4.868054 18 C 3.658645 4.377660 5.854524 4.257442 2.213532 19 C 4.438146 4.369269 2.442874 4.868147 5.811502 20 C 4.706359 4.807469 2.431242 4.633208 6.121751 21 C 4.792506 2.524201 3.430304 5.995371 5.368441 22 C 3.902421 4.462684 6.132466 4.768220 2.429732 23 C 5.048331 5.069752 2.784765 5.167178 6.493390 24 C 4.915481 5.510349 6.982244 5.285708 3.572123 25 C 5.581874 3.462156 4.001744 6.490158 6.151975 26 C 6.145426 6.626776 8.271414 6.570692 4.715974 27 C 5.182513 5.790594 6.990105 5.292956 4.101858 28 C 7.329469 7.762116 9.367882 7.628169 5.958462 29 C 6.539927 7.059231 8.253756 6.554752 5.483567 30 C 7.503859 7.955960 9.365200 7.626026 6.284214 31 C 8.875242 9.282502 10.661054 8.923820 7.692957 32 H 1.090878 2.809427 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714767 1.085744 2.893506 4.194699 3.000953 35 H 2.150346 4.149351 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421654 2.686497 3.747832 3.732113 39 H 3.706559 3.898859 2.123257 3.543494 4.880037 40 H 5.157410 5.039520 3.415613 5.663727 6.461512 41 H 5.580453 5.721830 3.413911 5.319531 6.971027 42 H 4.941632 2.860260 3.751077 6.231005 5.505671 43 H 4.934560 5.319890 7.125695 5.813686 3.485923 44 H 6.436924 4.441727 4.784917 7.210851 7.007910 45 H 6.334628 6.780293 8.538400 6.894957 4.845077 46 H 4.522987 5.212749 6.146625 4.512191 3.689293 47 H 8.269174 8.652929 10.348889 8.608947 6.854174 48 H 6.998266 7.509599 8.502978 6.866335 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188438 6.811788 4.132502 4.810820 22 C 6.622632 7.216203 1.368392 7.975534 8.487756 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707615 1.466548 9.219144 9.076528 25 C 4.522277 4.151363 7.325858 5.119929 4.784049 26 C 9.083248 9.060684 2.503737 10.444411 10.427694 27 C 8.064133 7.477992 2.472177 9.355005 8.845349 28 C 10.270696 10.044788 3.768999 11.622407 11.422490 29 C 9.377958 8.637871 3.748474 10.650239 9.992448 30 C 10.408270 9.860948 4.259104 11.721399 11.230583 31 C 11.749449 11.073397 5.686460 13.046638 12.431120 32 H 2.760818 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602455 5.440110 5.705746 34 H 2.947728 4.203391 4.621968 4.235532 5.205816 35 H 4.576348 3.790142 4.033836 5.595146 4.953749 36 H 3.408786 2.926058 5.315652 4.184060 3.783261 37 H 4.576540 4.561198 4.306013 5.529211 5.512101 38 H 3.955206 2.860594 4.879348 5.003839 4.168834 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338363 4.694723 7.039699 4.004215 5.209368 43 H 7.534220 8.247877 2.209274 8.878387 9.507502 44 H 5.391291 4.667083 8.066015 5.860543 5.182452 45 H 9.207995 9.454527 2.733926 10.574687 10.798337 46 H 7.300181 6.520098 2.654665 8.544040 7.873869 47 H 11.200695 11.071992 4.642849 12.562483 12.449445 48 H 9.714039 8.717959 4.613318 10.928726 10.035596 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794371 0.000000 24 C 7.858192 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213027 8.084677 0.000000 26 C 8.895706 3.025002 11.030073 1.398391 9.195963 27 C 8.066036 3.762966 9.672798 1.398285 7.950461 28 C 9.966175 4.404188 12.122374 2.416914 10.061399 29 C 9.230762 4.943138 10.896711 2.417045 8.932870 30 C 10.122769 5.206366 12.067112 2.792794 9.945867 31 C 11.372030 6.610484 13.330343 4.220170 11.050784 32 H 4.770405 4.224607 4.818666 5.677302 5.910398 33 H 3.242547 3.771769 6.090678 4.619517 3.878423 34 H 2.644511 4.386049 5.191174 5.900058 4.125571 35 H 6.310427 4.835699 5.722505 4.811634 6.487976 36 H 5.977264 5.788441 4.312079 6.337267 6.423218 37 H 6.866089 4.695511 5.916394 5.335344 7.509513 38 H 3.744335 5.583950 5.055368 5.570189 3.224897 39 H 4.676446 7.180693 3.364805 7.310547 4.233845 40 H 4.580507 8.491039 2.155722 9.946748 5.813580 41 H 5.645348 9.351516 2.135856 9.737066 5.297897 42 H 1.077179 6.805478 4.890347 8.200894 3.141137 43 H 7.495849 1.076215 9.760846 2.939877 8.430394 44 H 3.125130 8.496512 5.740728 8.695957 1.076922 45 H 9.011439 2.729078 11.279742 2.155586 9.531885 46 H 7.465843 4.019536 8.764747 2.137951 7.245504 47 H 10.812154 5.065279 13.112440 3.397100 10.965727 48 H 9.583927 5.880746 11.042269 3.397311 9.067725 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364496 33 H 5.684654 4.935824 6.782463 6.166382 6.994898 34 H 6.905697 6.393438 8.135122 7.703945 8.492314 35 H 6.155306 4.567274 7.079530 5.745970 6.908931 36 H 7.641648 6.262163 8.679875 7.488451 8.617483 37 H 6.510020 5.477958 7.585308 6.716400 7.679773 38 H 6.878420 5.241743 7.733332 6.315558 7.492508 39 H 8.692009 6.902660 9.568025 7.970170 9.251654 40 H 11.115093 10.188871 12.341803 11.511520 12.528661 41 H 11.112970 9.373981 12.033267 10.441313 11.732306 42 H 9.172724 8.566262 10.323545 9.787188 10.608046 43 H 2.918232 4.306191 4.251123 5.305739 5.287653 44 H 9.810041 8.420316 10.573002 9.292766 10.339589 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310395 3.326628 0.000000 34 H 9.860022 2.569550 1.773748 0.000000 35 H 8.144494 3.051610 4.221809 4.677293 0.000000 36 H 9.885688 2.507717 4.711254 4.520812 1.771418 37 H 8.978009 2.481676 4.887657 4.824468 1.768631 38 H 8.661096 4.021567 2.530843 3.477143 3.441561 39 H 10.395782 4.260711 4.486808 4.652140 3.443784 40 H 13.880468 4.514212 6.118361 4.702369 6.481135 41 H 12.868363 5.748874 6.554734 6.208336 5.498384 42 H 11.904167 4.686794 3.636819 2.543240 6.701907 43 H 6.621749 5.159313 4.589513 5.146983 5.893660 44 H 11.355620 6.844796 4.764700 5.173443 7.097978 45 H 4.571689 6.838856 5.868010 6.893418 6.637264 46 H 4.588435 5.533690 4.471824 5.918461 3.687670 47 H 2.665328 8.940387 7.657959 8.959208 8.104036 48 H 2.666965 8.006619 6.669969 8.255164 5.947849 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785409 0.000000 39 H 3.030778 4.588937 2.400737 0.000000 40 H 5.012725 6.203715 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726531 2.496964 4.284237 42 H 6.213059 6.990957 4.555217 5.339186 4.216683 43 H 6.831243 5.669364 6.558948 8.232598 9.327574 44 H 7.099285 8.264029 3.743432 4.593965 6.582531 45 H 7.975068 6.751366 7.385600 9.197421 11.158009 46 H 5.407608 4.834122 4.361565 5.890322 9.428239 47 H 9.673614 8.510767 8.750575 10.620953 13.245277 48 H 7.710664 7.101399 6.423410 7.945952 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390225 7.451967 0.000000 44 H 5.497811 4.153381 9.283166 0.000000 45 H 11.556151 9.167838 2.260234 10.223845 0.000000 46 H 8.356567 8.027120 4.769047 7.687951 4.279918 47 H 13.081595 11.124408 4.703257 11.485177 2.451355 48 H 10.378806 10.227677 6.322888 9.316552 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472363002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074043701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3285 2935. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000003789 -0.000002174 2 9 0.000000205 -0.000003779 -0.000001407 3 9 0.000000422 -0.000000407 -0.000001564 4 8 -0.000000083 0.000001461 0.000000481 5 7 -0.000001073 -0.000002047 0.000003174 6 7 0.000000287 0.000000024 -0.000001270 7 7 -0.000000604 -0.000000162 0.000003853 8 7 -0.000001011 -0.000002642 0.000005098 9 7 -0.000000334 0.000005628 0.000001847 10 6 0.000000034 -0.000000448 -0.000000159 11 6 0.000000514 -0.000000659 -0.000002088 12 6 -0.000000372 -0.000002036 0.000001218 13 6 0.000000140 -0.000000367 -0.000000563 14 6 0.000000931 0.000001049 -0.000003442 15 6 0.000000466 -0.000000814 -0.000001757 16 6 0.000000144 -0.000002116 -0.000001090 17 6 0.000000165 0.000001313 -0.000000359 18 6 0.000000156 -0.000000682 -0.000001189 19 6 0.000000393 -0.000002134 -0.000001461 20 6 0.000000189 0.000001324 -0.000000694 21 6 -0.000001132 -0.000003100 0.000003329 22 6 0.000000223 -0.000002323 -0.000001265 23 6 0.000000266 -0.000000418 -0.000001257 24 6 0.000000196 0.000000731 -0.000000471 25 6 -0.000001889 -0.000000713 0.000005152 26 6 0.000000175 0.000000092 -0.000000350 27 6 0.000000072 0.000002730 -0.000000032 28 6 -0.000000019 0.000001317 0.000000241 29 6 -0.000000044 0.000003984 0.000000645 30 6 -0.000000132 0.000003276 0.000000729 31 6 0.000000039 0.000004695 0.000001160 32 1 0.000000642 -0.000002047 -0.000002800 33 1 -0.000000500 -0.000001706 0.000001704 34 1 -0.000000300 -0.000003437 0.000000574 35 1 0.000000803 0.000002361 -0.000002800 36 1 0.000000991 0.000001357 -0.000003679 37 1 0.000001268 0.000000758 -0.000004835 38 1 -0.000000446 0.000001557 0.000001844 39 1 0.000000115 0.000002677 0.000000047 40 1 0.000000366 -0.000003503 -0.000001932 41 1 0.000000230 0.000002678 -0.000000545 42 1 -0.000000838 -0.000004633 0.000002696 43 1 0.000000251 -0.000003469 -0.000001329 44 1 -0.000001534 0.000000323 0.000006220 45 1 0.000000140 -0.000001429 -0.000000768 46 1 0.000000107 0.000003203 0.000000007 47 1 -0.000000011 0.000000825 0.000000244 48 1 -0.000000052 0.000005497 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000050 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -2.18D-11 DEPred=-8.50D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00133 0.00235 0.00365 0.00419 0.00599 Eigenvalues --- 0.00788 0.00957 0.01388 0.01419 0.01591 Eigenvalues --- 0.01847 0.01900 0.01924 0.02105 0.02118 Eigenvalues --- 0.02179 0.02187 0.02202 0.02227 0.02228 Eigenvalues --- 0.02229 0.02252 0.02255 0.02262 0.02283 Eigenvalues --- 0.02291 0.02317 0.02321 0.02330 0.02382 Eigenvalues --- 0.02495 0.02528 0.02547 0.03127 0.04065 Eigenvalues --- 0.04802 0.04991 0.05233 0.05570 0.05681 Eigenvalues --- 0.05775 0.05987 0.06197 0.06473 0.06862 Eigenvalues --- 0.07458 0.08128 0.08508 0.09194 0.12864 Eigenvalues --- 0.15136 0.15287 0.15769 0.15966 0.15993 Eigenvalues --- 0.16001 0.16002 0.16002 0.16009 0.16010 Eigenvalues --- 0.16019 0.16087 0.16156 0.16866 0.17197 Eigenvalues --- 0.18565 0.19322 0.20105 0.22070 0.22383 Eigenvalues --- 0.22473 0.22848 0.23514 0.23900 0.24150 Eigenvalues --- 0.24647 0.24848 0.24892 0.25002 0.25115 Eigenvalues --- 0.25312 0.25442 0.25782 0.26070 0.27569 Eigenvalues --- 0.28906 0.29210 0.30040 0.31645 0.32504 Eigenvalues --- 0.33098 0.33211 0.33590 0.34619 0.34972 Eigenvalues --- 0.34982 0.35017 0.35250 0.35715 0.35891 Eigenvalues --- 0.35929 0.35946 0.36003 0.36050 0.36083 Eigenvalues --- 0.36145 0.36281 0.36426 0.36519 0.36591 Eigenvalues --- 0.38448 0.40636 0.41712 0.42293 0.42905 Eigenvalues --- 0.43768 0.44424 0.45386 0.45882 0.46778 Eigenvalues --- 0.47213 0.47414 0.47979 0.48276 0.48428 Eigenvalues --- 0.48800 0.49441 0.49994 0.52512 0.52834 Eigenvalues --- 0.53722 0.54475 0.55598 0.56849 0.60978 Eigenvalues --- 0.63849 0.66005 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.74746494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33483434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00001 0.00001 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00001 -0.00001 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 -0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 -0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94663 D38 -0.89617 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93015 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00001 0.00001 1.85362 D64 -1.27816 -0.00000 0.00000 0.00000 0.00000 -1.27816 D65 -2.27087 0.00000 0.00000 0.00001 0.00001 -2.27086 D66 0.88054 -0.00000 0.00000 0.00000 0.00000 0.88054 D67 -0.17794 0.00000 0.00000 0.00001 0.00001 -0.17793 D68 2.97347 -0.00000 0.00000 0.00000 0.00000 2.97348 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00001 0.00001 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 0.00000 0.00000 0.00002 0.00002 -3.03712 D90 0.10465 0.00000 0.00000 0.00002 0.00002 0.10467 D91 0.11001 0.00000 0.00000 0.00002 0.00002 0.11004 D92 -3.03138 0.00000 0.00000 0.00002 0.00002 -3.03136 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.410767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589764 2.604817 2 9 0 -3.553206 -0.922550 1.742796 3 9 0 -6.929478 -0.949134 -1.488787 4 8 0 -0.781925 0.296148 -1.225510 5 7 0 -2.162942 1.985914 0.796573 6 7 0 1.557644 -1.052124 0.242969 7 7 0 -1.952295 2.722391 -0.314923 8 7 0 -3.769978 3.465098 0.788638 9 7 0 8.637542 0.813760 -1.740324 10 6 0 -1.499926 -0.193401 -0.121949 11 6 0 -0.867513 -1.557401 0.270767 12 6 0 -1.361992 0.809636 1.042940 13 6 0 -2.968106 -0.399168 -0.485150 14 6 0 -0.773086 -2.484164 -0.937943 15 6 0 0.486259 -1.378424 0.890783 16 6 0 -3.928668 -0.756592 0.453177 17 6 0 -3.409648 -0.235998 -1.795240 18 6 0 2.649075 -0.943747 1.072464 19 6 0 -5.261914 -0.947312 0.151731 20 6 0 -4.738710 -0.418113 -2.151144 21 6 0 -3.256379 2.432428 1.429512 22 6 0 2.388542 -1.197919 2.391560 23 6 0 -5.642532 -0.770697 -1.166568 24 6 0 3.943386 -0.573157 0.490927 25 6 0 -2.940945 3.596727 -0.270662 26 6 0 5.117476 -0.564270 1.250485 27 6 0 4.009590 -0.218023 -0.859888 28 6 0 6.324767 -0.207265 0.682286 29 6 0 5.212665 0.139784 -1.438517 30 6 0 6.379285 0.147897 -0.669321 31 6 0 7.625283 0.515477 -1.260743 32 1 0 -1.527386 -1.994836 1.021256 33 1 0 -0.315909 1.101862 1.117502 34 1 0 -1.683407 0.381076 1.987329 35 1 0 -0.090135 -2.060910 -1.669890 36 1 0 -1.751072 -2.613723 -1.398577 37 1 0 -0.399910 -3.460466 -0.633870 38 1 0 -1.005494 1.237522 -1.313801 39 1 0 -2.679813 0.034282 -2.543602 40 1 0 -5.973246 -1.219389 0.915843 41 1 0 -5.075247 -0.290712 -3.168987 42 1 0 -3.627163 1.983701 2.335866 43 1 0 3.062510 -1.175417 3.230309 44 1 0 -3.059300 4.354083 -1.027078 45 1 0 5.093040 -0.845758 2.293850 46 1 0 3.100927 -0.226572 -1.443234 47 1 0 7.228204 -0.204319 1.274645 48 1 0 5.256802 0.414357 -2.482536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531219 4.239819 6.277934 0.000000 5 N 4.945569 3.359664 6.046259 2.975119 0.000000 6 N 2.557852 5.327950 8.662611 3.073735 4.835174 7 N 5.860554 4.481375 6.295268 2.843517 1.349886 8 N 7.010942 4.495427 5.886811 4.798697 2.184174 9 N 9.332348 12.796923 15.668541 9.447715 11.156175 10 C 3.792640 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127755 6.341407 2.383656 3.809159 12 C 3.549343 2.879528 6.363946 2.397084 1.444246 13 C 4.968427 2.362205 4.123375 2.410599 2.824840 14 C 3.953255 4.165821 6.368745 2.795159 4.992179 15 C 1.744968 4.153435 7.799987 2.981808 4.283213 16 C 5.204053 1.353378 3.579548 3.718635 3.279794 17 C 6.195076 3.606891 3.604398 2.740931 3.634373 18 C 2.534874 6.238436 9.915075 4.311587 5.640437 19 C 6.511871 2.334905 2.339247 4.849050 4.315468 20 C 7.345991 4.101542 2.349503 4.125908 4.593797 21 C 5.787734 3.382622 5.783000 4.211384 1.339997 22 C 1.711771 5.983401 10.096757 5.036595 5.778995 23 C 7.455129 3.585072 1.338617 4.976659 4.853903 24 C 3.973641 7.608425 11.058019 5.102000 6.627933 25 C 6.977639 4.985253 6.169043 4.057946 2.083026 26 C 4.699344 8.692034 12.360455 6.455525 7.727481 27 C 4.960114 8.029085 10.981496 4.832874 6.760277 28 C 6.069808 9.960455 13.451355 7.375512 8.767229 29 C 6.275434 9.385616 12.190976 6.000410 7.924859 30 C 6.751811 10.277088 13.379020 7.184306 8.859841 31 C 8.175441 11.663952 14.630043 8.410142 10.109603 32 H 2.791833 2.402990 6.047843 3.294280 4.037423 33 H 3.250125 3.869022 7.398556 2.521120 2.072697 34 H 3.180986 2.292463 6.432271 3.337995 2.055081 35 H 4.379210 4.993511 6.931483 2.496352 5.172693 36 H 4.822947 3.996996 5.440118 3.071896 5.113216 37 H 3.908804 4.693914 7.047902 3.822058 5.900636 38 H 5.136308 4.527641 6.317094 0.971578 2.520605 39 H 6.388351 4.477896 4.487694 2.325494 3.902921 40 H 6.928405 2.574599 2.601858 5.816534 4.980624 41 H 8.294220 5.180873 2.587425 4.749118 5.421274 42 H 5.646108 2.967069 5.842498 4.860722 2.124470 43 H 2.444569 6.785598 11.052642 6.066259 6.574377 44 H 7.932447 5.979883 6.581456 4.657536 3.120478 45 H 4.431105 8.664129 12.603967 6.942986 7.931550 46 H 4.882442 7.410307 10.056500 3.923923 6.133525 47 H 6.770412 10.815443 14.444074 8.406152 9.655013 48 H 7.094785 9.861896 12.302523 6.169304 8.262865 6 7 8 9 10 6 N 0.000000 7 N 5.184388 0.000000 8 N 7.006183 2.252428 0.000000 9 N 7.585508 10.854460 12.937226 0.000000 10 C 3.196765 2.956977 4.400786 10.315124 0.000000 11 C 2.477391 4.453808 5.823915 10.000648 1.553921 12 C 3.553924 2.418860 3.593681 10.379657 1.543397 13 C 4.630218 3.287093 4.147057 11.736172 1.526371 14 C 2.979530 5.374654 6.881581 10.004002 2.538059 15 C 1.293832 4.921073 6.448697 8.841483 2.524844 16 C 5.498286 4.074230 4.237969 12.852513 2.558660 17 C 5.430870 3.614869 4.528175 12.092965 2.539440 18 C 1.375147 6.044668 7.792478 6.845608 4.382220 19 C 6.820974 4.963674 4.701158 14.137756 3.846536 20 C 6.765931 4.582421 4.965892 13.439137 3.828558 21 C 6.060099 2.197218 1.319436 12.415043 3.519536 22 C 2.308266 6.444901 7.889262 7.756889 4.737823 23 C 7.342243 5.152165 5.027051 14.379159 4.311112 24 C 2.445947 6.802138 8.711608 5.379324 5.490853 25 C 6.489448 1.320550 1.351569 11.998591 4.057551 26 C 3.731688 7.952000 9.769133 4.820246 6.768392 27 C 2.814970 6.669865 8.763829 4.822622 5.558770 28 C 4.861301 8.836689 10.742507 3.501494 7.865927 29 C 4.196095 7.698635 9.833911 3.503586 6.848594 30 C 5.051786 8.727477 10.776689 2.586532 7.905572 31 C 6.444747 9.873958 11.947895 1.159155 9.223274 32 H 3.318411 4.921194 5.907132 10.901390 2.133739 33 H 2.985743 2.712142 4.198051 9.402896 2.148450 34 H 3.949844 3.294604 3.911755 10.982013 2.193796 35 H 2.718797 5.308818 7.079715 9.189181 2.805570 36 H 4.010095 5.448752 6.768452 10.944758 2.747874 37 H 3.225055 6.382738 7.832262 10.058270 3.485085 38 H 3.773021 2.024605 4.126101 9.661762 1.926789 39 H 5.186646 3.566822 4.905382 11.372571 2.703401 40 H 7.562741 5.763719 5.178319 14.988798 4.705344 41 H 7.497762 5.193968 5.610047 13.831179 4.698599 42 H 6.362285 3.221417 2.146823 12.977176 3.912258 43 H 3.347241 7.273915 8.612725 7.729489 5.746113 44 H 7.221929 2.096436 2.142938 12.241680 4.891882 45 H 4.092398 8.317099 9.970067 5.620681 7.051869 46 H 2.430337 5.958567 8.112891 5.641335 4.786934 47 H 5.825665 9.765957 11.604345 3.480339 8.839165 48 H 4.823143 7.873795 10.074242 3.484222 7.182974 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480494 0.000000 16 C 3.169422 3.064101 1.389564 3.857125 4.479928 17 C 3.532271 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377657 5.854524 4.257442 2.213532 19 C 4.438146 4.369269 2.442874 4.868149 5.811501 20 C 4.706357 4.807470 2.431242 4.633206 6.121750 21 C 4.792505 2.524201 3.430301 5.995370 5.368441 22 C 3.902421 4.462685 6.132466 4.768219 2.429732 23 C 5.048330 5.069753 2.784765 5.167179 6.493389 24 C 4.915481 5.510342 6.982242 5.285710 3.572123 25 C 5.581873 3.462155 4.001740 6.490156 6.151976 26 C 6.145425 6.626779 8.271416 6.570688 4.715973 27 C 5.182514 5.790573 6.990099 5.292965 4.101858 28 C 7.329469 7.762115 9.367882 7.628167 5.958461 29 C 6.539928 7.059210 8.253750 6.554761 5.483567 30 C 7.503858 7.955949 9.365197 7.626029 6.284213 31 C 8.875242 9.282489 10.661051 8.923825 7.692957 32 H 1.090878 2.809428 2.625088 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616618 34 H 2.714767 1.085744 2.893507 4.194700 3.000950 35 H 2.150346 4.149350 3.528132 1.086882 2.712022 36 H 2.164070 4.222768 2.686964 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215819 2.421654 2.686497 3.747831 3.732117 39 H 3.706556 3.898860 2.123257 3.543490 4.880036 40 H 5.157411 5.039519 3.415613 5.663731 6.461511 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941630 2.860260 3.751074 6.231004 5.505669 43 H 4.934560 5.319891 7.125695 5.813686 3.485924 44 H 6.436923 4.441727 4.784914 7.210849 7.007911 45 H 6.334627 6.780306 8.538405 6.894948 4.845076 46 H 4.522988 5.212718 6.146614 4.512208 3.689293 47 H 8.269174 8.652934 10.348892 8.608942 6.854173 48 H 6.998267 7.509571 8.502969 6.866349 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740383 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402213 4.188438 6.811786 4.132498 4.810820 22 C 6.622631 7.216204 1.368392 7.975532 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874281 7.707616 1.466548 9.219142 9.076528 25 C 4.522270 4.151362 7.325859 5.119923 4.784048 26 C 9.083249 9.060687 2.503737 10.444411 10.427697 27 C 8.064126 7.477988 2.472177 9.355000 8.845346 28 C 10.270695 10.044790 3.768999 11.622407 11.422492 29 C 9.377951 8.637867 3.748474 10.650233 9.992445 30 C 10.408266 9.860947 4.259104 11.721396 11.230583 31 C 11.749445 11.073396 5.686460 13.046634 12.431119 32 H 2.760818 3.816945 4.306999 3.974931 4.781504 33 H 4.116698 4.454790 3.602454 5.440110 5.705746 34 H 2.947729 4.203394 4.621962 4.235534 5.205818 35 H 4.576352 3.790143 4.033836 5.595150 4.953750 36 H 3.408791 2.926054 5.315652 4.184064 3.783258 37 H 4.576542 4.561195 4.306015 5.529213 5.512098 38 H 3.955205 2.860595 4.879352 5.003838 4.168834 39 H 3.341527 1.079702 6.513795 3.859481 2.144235 40 H 2.146751 3.858636 8.628148 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338358 4.694722 7.039695 4.004210 5.209368 43 H 7.534218 8.247877 2.209274 8.878384 9.507502 44 H 5.391285 4.667082 8.066017 5.860536 5.182451 45 H 9.207999 9.454532 2.733926 10.574690 10.798341 46 H 7.300171 6.520090 2.654665 8.544032 7.873864 47 H 11.200696 11.071996 4.642849 12.562484 12.449449 48 H 9.714030 8.717952 4.613318 10.928718 10.035591 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763756 8.794370 0.000000 24 C 7.858186 2.533826 9.730166 0.000000 25 C 2.084630 7.647188 5.213024 8.084674 0.000000 26 C 8.895712 3.025003 11.030074 1.398391 9.195974 27 C 8.066012 3.762965 9.672795 1.398286 7.950437 28 C 9.966177 4.404189 12.122374 2.416914 10.061406 29 C 9.230737 4.943138 10.896707 2.417045 8.932843 30 C 10.122757 5.206366 12.067110 2.792794 9.945856 31 C 11.372015 6.610484 13.330342 4.220170 11.050770 32 H 4.770404 4.224607 4.818663 5.677303 5.910396 33 H 3.242548 3.771773 6.090678 4.619510 3.878423 34 H 2.644512 4.386046 5.191177 5.900049 4.125571 35 H 6.310426 4.835698 5.722507 4.811635 6.487975 36 H 5.977263 5.788440 4.312080 6.337269 6.423214 37 H 6.866087 4.695510 5.916393 5.335348 7.509511 38 H 3.744335 5.583956 5.055367 5.570190 3.224896 39 H 4.676448 7.180695 3.364805 7.310548 4.233847 40 H 4.580501 8.491037 2.155721 9.946746 5.813572 41 H 5.645349 9.351516 2.135856 9.737067 5.297898 42 H 1.077179 6.805477 4.890344 8.200886 3.141136 43 H 7.495850 1.076215 9.760844 2.939876 8.430399 44 H 3.125130 8.496517 5.740724 8.695955 1.076922 45 H 9.011458 2.729079 11.279744 2.155586 9.531910 46 H 7.465807 4.019534 8.764741 2.137951 7.245464 47 H 10.812164 5.065280 13.112442 3.397100 10.965742 48 H 9.583891 5.880745 11.042264 3.397311 9.067685 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111781 8.060188 7.485678 8.364497 33 H 5.684659 4.935798 6.782463 6.166356 6.994884 34 H 6.905696 6.393417 8.135117 7.703924 8.492300 35 H 6.155302 4.567284 7.079527 5.745979 6.908934 36 H 7.641645 6.262171 8.679873 7.488459 8.617486 37 H 6.510015 5.477975 7.585306 6.716417 7.679781 38 H 6.878429 5.241729 7.733337 6.315543 7.492503 39 H 8.692013 6.902657 9.568029 7.970167 9.251654 40 H 11.115093 10.188865 12.341802 11.511515 12.528657 41 H 11.112973 9.373979 12.033270 10.441311 11.732306 42 H 9.172727 8.566238 10.323545 9.787163 10.608032 43 H 2.918234 4.306190 4.251124 5.305737 5.287652 44 H 9.810054 8.420292 10.573010 9.292739 10.339579 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310380 3.326632 0.000000 34 H 9.860007 2.569552 1.773748 0.000000 35 H 8.144498 3.051610 4.221807 4.677292 0.000000 36 H 9.885692 2.507718 4.711253 4.520814 1.771418 37 H 8.978018 2.481676 4.887657 4.824468 1.768631 38 H 8.661090 4.021567 2.530843 3.477143 3.441561 39 H 10.395782 4.260707 4.486808 4.652142 3.443782 40 H 13.880464 4.514211 6.118361 4.702371 6.481140 41 H 12.868364 5.748869 6.554735 6.208339 5.498384 42 H 11.904151 4.686792 3.636820 2.543241 6.701905 43 H 6.621749 5.159313 4.589517 5.146980 5.893660 44 H 11.355607 6.844794 4.764700 5.173443 7.097977 45 H 4.571689 6.838854 5.868028 6.893425 6.637254 46 H 4.588435 5.533692 4.471785 5.918432 3.687688 47 H 2.665328 8.940386 7.657965 8.959208 8.104030 48 H 2.666965 8.006621 6.669935 8.255137 5.947863 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923667 4.785408 0.000000 39 H 3.030771 4.588932 2.400738 0.000000 40 H 5.012731 6.203718 5.973800 4.938234 0.000000 41 H 4.425028 6.191359 4.726532 2.496964 4.284237 42 H 6.213058 6.990955 4.555217 5.339187 4.216676 43 H 6.831243 5.669364 6.558953 8.232600 9.327571 44 H 7.099281 8.264027 3.743431 4.593967 6.582523 45 H 7.975060 6.751351 7.385616 9.197427 11.158010 46 H 5.407621 4.834149 4.361538 5.890315 9.428231 47 H 9.673610 8.510760 8.750585 10.620958 13.245278 48 H 7.710676 7.101423 6.423387 7.945945 11.846184 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.390225 7.451965 0.000000 44 H 5.497812 4.153381 9.283171 0.000000 45 H 11.556155 9.167854 2.260239 10.223872 0.000000 46 H 8.356563 8.027085 4.769044 7.687911 4.279918 47 H 13.081599 11.124415 4.703260 11.485195 2.451356 48 H 10.378804 10.227642 6.322886 9.316509 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473682537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075363229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2853 1256. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000275 -0.000003037 -0.000002097 2 9 0.000000219 -0.000003841 -0.000001335 3 9 0.000000381 -0.000000420 -0.000001567 4 8 0.000000074 0.000001522 0.000000510 5 7 -0.000000521 -0.000001883 0.000002602 6 7 0.000000463 0.000000509 -0.000001241 7 7 -0.000001497 -0.000000404 0.000003965 8 7 -0.000001597 -0.000002448 0.000004596 9 7 -0.000000183 0.000005714 0.000001709 10 6 -0.000000061 -0.000000376 -0.000000152 11 6 0.000000512 -0.000000679 -0.000002178 12 6 -0.000000342 -0.000001955 0.000001341 13 6 0.000000145 -0.000000378 -0.000000733 14 6 0.000000903 0.000001017 -0.000003497 15 6 0.000000395 -0.000001504 -0.000001723 16 6 0.000000194 -0.000002095 -0.000001066 17 6 0.000000154 0.000001318 -0.000000355 18 6 0.000000245 -0.000000450 -0.000000956 19 6 0.000000275 -0.000002170 -0.000001456 20 6 0.000000217 0.000001327 -0.000000661 21 6 -0.000000864 -0.000003479 0.000003661 22 6 0.000000411 -0.000002851 -0.000001574 23 6 0.000000338 -0.000000366 -0.000001367 24 6 0.000000148 0.000000771 -0.000000427 25 6 -0.000000910 -0.000000507 0.000005295 26 6 0.000000071 0.000000102 -0.000000446 27 6 0.000000092 0.000002693 0.000000074 28 6 -0.000000064 0.000001361 0.000000212 29 6 0.000000042 0.000003933 0.000000690 30 6 0.000000008 0.000003360 0.000000595 31 6 -0.000000365 0.000004488 0.000001471 32 1 0.000000621 -0.000002016 -0.000002749 33 1 -0.000000489 -0.000001750 0.000001725 34 1 -0.000000301 -0.000003520 0.000000632 35 1 0.000000805 0.000002364 -0.000002810 36 1 0.000001005 0.000001360 -0.000003675 37 1 0.000001266 0.000000774 -0.000004822 38 1 -0.000000454 0.000001473 0.000001915 39 1 0.000000051 0.000002655 0.000000100 40 1 0.000000343 -0.000003522 -0.000001891 41 1 0.000000225 0.000002682 -0.000000512 42 1 -0.000000989 -0.000004704 0.000002957 43 1 0.000000190 -0.000003540 -0.000001431 44 1 -0.000001611 0.000000363 0.000006230 45 1 0.000000153 -0.000001396 -0.000000803 46 1 0.000000136 0.000003192 -0.000000011 47 1 -0.000000043 0.000000844 0.000000245 48 1 -0.000000065 0.000005472 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000065 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= -4.55D-12 DEPred=-6.41D-12 R= 7.09D-01 Trust test= 7.09D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00135 0.00246 0.00314 0.00411 0.00601 Eigenvalues --- 0.00787 0.00952 0.01396 0.01419 0.01589 Eigenvalues --- 0.01847 0.01896 0.01922 0.02104 0.02118 Eigenvalues --- 0.02179 0.02187 0.02208 0.02225 0.02227 Eigenvalues --- 0.02229 0.02250 0.02255 0.02262 0.02280 Eigenvalues --- 0.02293 0.02317 0.02321 0.02331 0.02423 Eigenvalues --- 0.02485 0.02533 0.02566 0.03141 0.04077 Eigenvalues --- 0.04838 0.05000 0.05230 0.05568 0.05681 Eigenvalues --- 0.05775 0.05983 0.06206 0.06534 0.06900 Eigenvalues --- 0.07483 0.08182 0.08522 0.09186 0.12913 Eigenvalues --- 0.15100 0.15386 0.15759 0.15964 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16019 0.16084 0.16173 0.16948 0.17207 Eigenvalues --- 0.18581 0.19266 0.20138 0.22069 0.22405 Eigenvalues --- 0.22537 0.22841 0.23506 0.23919 0.24174 Eigenvalues --- 0.24647 0.24841 0.24900 0.25011 0.25115 Eigenvalues --- 0.25321 0.25448 0.25793 0.26105 0.27534 Eigenvalues --- 0.28932 0.29266 0.30049 0.31686 0.32532 Eigenvalues --- 0.33078 0.33168 0.33644 0.34615 0.34972 Eigenvalues --- 0.34982 0.35018 0.35254 0.35716 0.35902 Eigenvalues --- 0.35929 0.35945 0.36005 0.36050 0.36077 Eigenvalues --- 0.36143 0.36273 0.36426 0.36518 0.36607 Eigenvalues --- 0.38488 0.40567 0.41671 0.42278 0.42908 Eigenvalues --- 0.43815 0.44576 0.45350 0.45931 0.46726 Eigenvalues --- 0.47218 0.47516 0.47981 0.48283 0.48415 Eigenvalues --- 0.48782 0.49268 0.49983 0.52392 0.52788 Eigenvalues --- 0.53681 0.54489 0.55663 0.56933 0.61032 Eigenvalues --- 0.64021 0.66000 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.70484521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35052601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00001 -0.00001 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00001 0.00001 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00001 0.00001 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 -0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00001 0.00001 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94663 0.00000 0.00000 -0.00001 -0.00001 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 0.00000 -0.00004 -0.00004 1.85358 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27086 -0.00000 0.00000 -0.00004 -0.00004 -2.27090 D66 0.88054 0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00004 -0.00004 -0.17796 D68 2.97348 0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00001 -0.00001 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 0.00000 -0.00008 -0.00008 -3.03720 D90 0.10467 -0.00000 0.00000 -0.00008 -0.00008 0.10459 D91 0.11004 -0.00000 0.00000 -0.00009 -0.00009 0.10995 D92 -3.03136 -0.00000 0.00000 -0.00009 -0.00009 -3.03145 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.429782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589711 2.604816 2 9 0 -3.553214 -0.922605 1.742777 3 9 0 -6.929467 -0.949143 -1.488827 4 8 0 -0.781925 0.296189 -1.225483 5 7 0 -2.162978 1.985908 0.796613 6 7 0 1.557653 -1.052112 0.242961 7 7 0 -1.952326 2.722406 -0.314867 8 7 0 -3.770027 3.465078 0.788687 9 7 0 8.637576 0.813660 -1.740354 10 6 0 -1.499931 -0.193385 -0.121937 11 6 0 -0.867505 -1.557385 0.270760 12 6 0 -1.362020 0.809633 1.042970 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773072 -2.484132 -0.937962 15 6 0 0.486266 -1.378403 0.890776 16 6 0 -3.928670 -0.756619 0.453160 17 6 0 -3.409643 -0.235962 -1.795242 18 6 0 2.649082 -0.943724 1.072457 19 6 0 -5.261912 -0.947346 0.151701 20 6 0 -4.738701 -0.418081 -2.151158 21 6 0 -3.256426 2.432400 1.429548 22 6 0 2.388545 -1.197879 2.391556 23 6 0 -5.642524 -0.770700 -1.166596 24 6 0 3.943397 -0.573153 0.490917 25 6 0 -2.940981 3.596736 -0.270599 26 6 0 5.117470 -0.564168 1.250502 27 6 0 4.009626 -0.218141 -0.859928 28 6 0 6.324766 -0.207189 0.682299 29 6 0 5.212706 0.139639 -1.438562 30 6 0 6.379309 0.147848 -0.669340 31 6 0 7.625312 0.515399 -1.260767 32 1 0 -1.527373 -1.994836 1.021245 33 1 0 -0.315940 1.101868 1.117549 34 1 0 -1.683442 0.381054 1.987347 35 1 0 -0.090128 -2.060862 -1.669907 36 1 0 -1.751058 -2.613695 -1.398594 37 1 0 -0.399884 -3.460434 -0.633903 38 1 0 -1.005499 1.237564 -1.313758 39 1 0 -2.679807 0.034345 -2.543593 40 1 0 -5.973246 -1.219450 0.915803 41 1 0 -5.075233 -0.290657 -3.168999 42 1 0 -3.627217 1.983654 2.335891 43 1 0 3.062512 -1.175375 3.230305 44 1 0 -3.059334 4.354105 -1.027003 45 1 0 5.093016 -0.845551 2.293894 46 1 0 3.100977 -0.226762 -1.443295 47 1 0 7.228188 -0.204165 1.274680 48 1 0 5.256861 0.414116 -2.482606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531190 4.239820 6.277936 0.000000 5 N 4.945532 3.359677 6.046253 2.975118 0.000000 6 N 2.557852 5.327963 8.662615 3.073739 4.835203 7 N 5.860512 4.481389 6.295267 2.843517 1.349886 8 N 7.010908 4.495448 5.886806 4.798697 2.184174 9 N 9.332349 12.796960 15.668553 9.447744 11.156268 10 C 3.792620 2.867907 5.649728 1.404646 2.456152 11 C 2.831935 3.127749 6.341411 2.383654 3.809159 12 C 3.549308 2.879533 6.363942 2.397084 1.444247 13 C 4.968417 2.362205 4.123375 2.410600 2.824838 14 C 3.953270 4.165804 6.368740 2.795163 4.992178 15 C 1.744968 4.153440 7.799992 2.981798 4.283217 16 C 5.204049 1.353378 3.579548 3.718636 3.279799 17 C 6.195069 3.606891 3.604398 2.740932 3.634362 18 C 2.534874 6.238450 9.915080 4.311581 5.640457 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593785 21 C 5.787703 3.382640 5.782991 4.211383 1.339997 22 C 1.711771 5.983410 10.096762 5.036576 5.778988 23 C 7.455130 3.585072 1.338618 4.976660 4.853897 24 C 3.973641 7.608446 11.058026 5.102005 6.627975 25 C 6.977599 4.985274 6.169045 4.057947 2.083026 26 C 4.699343 8.692041 12.360454 6.455507 7.727471 27 C 4.960117 8.029128 10.981513 4.832921 6.760399 28 C 6.069808 9.960468 13.451356 7.375505 8.767242 29 C 6.275437 9.385662 12.190995 6.000459 7.924988 30 C 6.751812 10.277120 13.379031 7.184328 8.859918 31 C 8.175442 11.663986 14.630054 8.410168 10.109690 32 H 2.791836 2.402982 6.047856 3.294279 4.037422 33 H 3.250074 3.869024 7.398553 2.521123 2.072697 34 H 3.180963 2.292464 6.432262 3.337996 2.055081 35 H 4.379224 4.993496 6.931469 2.496354 5.172694 36 H 4.822958 3.996970 5.440111 3.071907 5.113214 37 H 3.908832 4.693897 7.047902 3.822060 5.900636 38 H 5.136270 4.527647 6.317099 0.971578 2.520604 39 H 6.388341 4.477897 4.487693 2.325496 3.902906 40 H 6.928409 2.574598 2.601859 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421259 42 H 5.646085 2.967086 5.842484 4.860721 2.124471 43 H 2.444567 6.785607 11.052648 6.066238 6.574368 44 H 7.932405 5.979905 6.581462 4.657539 3.120479 45 H 4.431103 8.664119 12.603960 6.942948 7.931485 46 H 4.882447 7.410365 10.056526 3.924009 6.133703 47 H 6.770410 10.815447 14.444070 8.406133 9.654996 48 H 7.094789 9.861953 12.302547 6.169376 8.263039 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585509 10.854554 12.937336 0.000000 10 C 3.196777 2.956979 4.400787 10.315156 0.000000 11 C 2.477391 4.453808 5.823918 10.000650 1.553920 12 C 3.553955 2.418860 3.593682 10.379731 1.543397 13 C 4.630226 3.287095 4.147059 11.736197 1.526371 14 C 2.979521 5.374656 6.881581 10.003977 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524843 16 C 5.498294 4.074238 4.237980 12.852541 2.558660 17 C 5.430874 3.614861 4.528163 12.092981 2.539441 18 C 1.375147 6.044679 7.792498 6.845609 4.382225 19 C 6.820981 4.963681 4.701166 14.137779 3.846536 20 C 6.765935 4.582413 4.965878 13.439149 3.828558 21 C 6.060129 2.197217 1.319437 12.415147 3.519536 22 C 2.308266 6.444884 7.889257 7.756891 4.737816 23 C 7.342247 5.152164 5.027047 14.379174 4.311112 24 C 2.445947 6.802172 8.711652 5.379325 5.490868 25 C 6.489471 1.320549 1.351569 11.998694 4.057554 26 C 3.731692 7.951978 9.769119 4.820246 6.768387 27 C 2.814967 6.669991 8.763962 4.822622 5.558818 28 C 4.861304 8.836692 10.742519 3.501495 7.865931 29 C 4.196094 7.698770 9.834057 3.503586 6.848643 30 C 5.051787 8.727550 10.776775 2.586532 7.905600 31 C 6.444748 9.874044 11.947996 1.159155 9.223306 32 H 3.318409 4.921194 5.907135 10.901387 2.133739 33 H 2.985780 2.712143 4.198050 9.402984 2.148451 34 H 3.949879 3.294604 3.911755 10.982090 2.193795 35 H 2.718791 5.308820 7.079714 9.189159 2.805570 36 H 4.010089 5.448757 6.768451 10.944737 2.747875 37 H 3.225036 6.382740 7.832262 10.058220 3.485085 38 H 3.773027 2.024604 4.126102 9.661810 1.926789 39 H 5.186650 3.566808 4.905364 11.372584 2.703402 40 H 7.562748 5.763729 5.178333 14.988823 4.705344 41 H 7.497764 5.193955 5.610026 13.831185 4.698599 42 H 6.362319 3.221417 2.146823 12.977280 3.912258 43 H 3.347241 7.273895 8.612717 7.729492 5.746105 44 H 7.221950 2.096436 2.142938 12.241786 4.891886 45 H 4.092406 8.317019 9.969990 5.620680 7.051844 46 H 2.430331 5.958759 8.113083 5.641334 4.787009 47 H 5.825669 9.765926 11.604321 3.480341 8.839158 48 H 4.823140 7.873987 10.074445 3.484222 7.183039 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515037 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857113 4.479931 17 C 3.532277 3.652598 1.392092 3.569412 4.868056 18 C 3.658646 4.377679 5.854528 4.257439 2.213533 19 C 4.438146 4.369267 2.442875 4.868138 5.811506 20 C 4.706363 4.807464 2.431242 4.633209 6.121753 21 C 4.792507 2.524201 3.430299 5.995368 5.368448 22 C 3.902420 4.462681 6.132464 4.768224 2.429731 23 C 5.048333 5.069749 2.784765 5.167174 6.493393 24 C 4.915482 5.510382 6.982253 5.285700 3.572124 25 C 5.581876 3.462156 4.001745 6.490159 6.151977 26 C 6.145429 6.626777 8.271412 6.570702 4.715976 27 C 5.182513 5.790675 6.990134 5.292921 4.101858 28 C 7.329472 7.762131 9.367885 7.628173 5.958464 29 C 6.539927 7.059314 8.253786 6.554717 5.483567 30 C 7.503860 7.956012 9.365218 7.626010 6.284215 31 C 8.875244 9.282559 10.661074 8.923802 7.692958 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616621 34 H 2.714769 1.085744 2.893502 4.194699 3.000965 35 H 2.150346 4.149355 3.528122 1.086882 2.712024 36 H 2.164070 4.222767 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728509 38 H 3.215817 2.421652 2.686500 3.747835 3.732106 39 H 3.706565 3.898854 2.123257 3.543503 4.880037 40 H 5.157409 5.039519 3.415613 5.663715 6.461516 41 H 5.580458 5.721824 3.413911 5.319535 6.971029 42 H 4.941633 2.860260 3.751070 6.231001 5.505681 43 H 4.934559 5.319885 7.125692 5.813691 3.485923 44 H 6.436926 4.441728 4.784921 7.210853 7.007910 45 H 6.334634 6.780260 8.538387 6.894986 4.845082 46 H 4.522985 5.212865 6.146668 4.512132 3.689292 47 H 8.269178 8.652927 10.348886 8.608960 6.854176 48 H 6.998264 7.509707 8.503019 6.866285 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740384 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402219 4.188425 6.811810 4.132500 4.810805 22 C 6.622635 7.216200 1.368392 7.975539 8.487754 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874295 7.707620 1.466548 9.219154 9.076532 25 C 4.522284 4.151355 7.325871 5.119935 4.784042 26 C 9.083250 9.060680 2.503737 10.444413 10.427691 27 C 8.064161 7.478013 2.472178 9.355028 8.845365 28 C 10.270702 10.044787 3.769000 11.622413 11.422489 29 C 9.377987 8.637893 3.748475 10.650263 9.992465 30 C 10.408289 9.860960 4.259105 11.721416 11.230592 31 C 11.749471 11.073411 5.686461 13.046656 12.431130 32 H 2.760821 3.816959 4.306998 3.974938 4.781519 33 H 4.116698 4.454788 3.602477 5.440109 5.705743 34 H 2.947725 4.203386 4.621994 4.235528 5.205809 35 H 4.576337 3.790138 4.033836 5.595134 4.953742 36 H 3.408771 2.926064 5.315650 4.184046 3.783264 37 H 4.576532 4.561203 4.306006 5.529204 5.512105 38 H 3.955211 2.860596 4.879345 5.003844 4.168836 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338360 4.694708 7.039726 4.004207 5.209350 43 H 7.534223 8.247873 2.209275 8.878392 9.507500 44 H 5.391301 4.667078 8.066024 5.860552 5.182447 45 H 9.207987 9.454514 2.733927 10.574682 10.798327 46 H 7.300221 6.520132 2.654666 8.544072 7.873895 47 H 11.200695 11.071985 4.642849 12.562484 12.449440 48 H 9.714078 8.717991 4.613319 10.928758 10.035620 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763747 8.794373 0.000000 24 C 7.858233 2.533826 9.730173 0.000000 25 C 2.084631 7.647173 5.213027 8.084710 0.000000 26 C 8.895707 3.025000 11.030072 1.398391 9.195950 27 C 8.066138 3.762969 9.672816 1.398285 7.950568 28 C 9.966195 4.404187 12.122376 2.416914 10.061407 29 C 9.230873 4.943141 10.896729 2.417045 8.932988 30 C 10.122840 5.206367 12.067123 2.792795 9.945935 31 C 11.372111 6.610485 13.330356 4.220171 11.050865 32 H 4.770404 4.224607 4.818675 5.677301 5.910400 33 H 3.242548 3.771760 6.090676 4.619558 3.878422 34 H 2.644511 4.386056 5.191169 5.900096 4.125571 35 H 6.310425 4.835705 5.722494 4.811628 6.487976 36 H 5.977257 5.788444 4.312072 6.337261 6.423219 37 H 6.866087 4.695518 5.916392 5.335326 7.509514 38 H 3.744334 5.583930 5.055372 5.570199 3.224898 39 H 4.676431 7.180687 3.364805 7.310549 4.233832 40 H 4.580508 8.491046 2.155722 9.946760 5.813590 41 H 5.645329 9.351514 2.135856 9.737067 5.297884 42 H 1.077179 6.805486 4.890332 8.200938 3.141137 43 H 7.495848 1.076215 9.760848 2.939877 8.430380 44 H 3.125130 8.496497 5.740730 8.695987 1.076922 45 H 9.011395 2.729072 11.279735 2.155586 9.531823 46 H 7.465985 4.019541 8.764773 2.137951 7.245661 47 H 10.812149 5.065276 13.112437 3.397100 10.965707 48 H 9.584074 5.880750 11.042295 3.397311 9.067892 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684654 4.935925 6.782481 6.166484 6.994961 34 H 6.905706 6.393515 8.135144 7.704024 8.492368 35 H 6.155319 4.567239 7.079537 5.745936 6.908918 36 H 7.641658 6.262134 8.679880 7.488421 8.617470 37 H 6.510033 5.477895 7.585309 6.716336 7.679740 38 H 6.878402 5.241804 7.733326 6.315623 7.492539 39 H 8.692002 6.902680 9.568022 7.970191 9.251663 40 H 11.115097 10.188894 12.341811 11.511545 12.528678 41 H 11.112965 9.373992 12.033264 10.441325 11.732310 42 H 9.172731 8.566360 10.323571 9.787294 10.608117 43 H 2.918227 4.306197 4.251121 5.305744 5.287655 44 H 9.810023 8.420424 10.573006 9.292888 10.339657 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310464 3.326623 0.000000 34 H 9.860080 2.569546 1.773748 0.000000 35 H 8.144479 3.051610 4.221820 4.677297 0.000000 36 H 9.885673 2.507717 4.711258 4.520807 1.771418 37 H 8.977972 2.481676 4.887661 4.824469 1.768631 38 H 8.661133 4.021567 2.530842 3.477142 3.441563 39 H 10.395794 4.260721 4.486806 4.652136 3.443785 40 H 13.880487 4.514214 6.118360 4.702365 6.481122 41 H 12.868369 5.748886 6.554730 6.208329 5.498379 42 H 11.904248 4.686793 3.636819 2.543240 6.701904 43 H 6.621752 5.159312 4.589500 5.146989 5.893666 44 H 11.355702 6.844799 4.764699 5.173444 7.097979 45 H 4.571688 6.838862 5.867967 6.893396 6.637295 46 H 4.588434 5.533684 4.471968 5.918565 3.687605 47 H 2.665328 8.940390 7.657955 8.959214 8.104052 48 H 2.666966 8.006612 6.670100 8.255263 5.947797 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030795 4.588948 2.400736 0.000000 40 H 5.012706 6.203705 5.973807 4.938234 0.000000 41 H 4.425040 6.191372 4.726533 2.496964 4.284237 42 H 6.213049 6.990954 4.555216 5.339171 4.216678 43 H 6.831246 5.669372 6.558925 8.232590 9.327582 44 H 7.099289 8.264031 3.743434 4.593953 6.582544 45 H 7.975095 6.751412 7.385554 9.197406 11.158005 46 H 5.407558 4.834023 4.361671 5.890356 9.428271 47 H 9.673628 8.510785 8.750554 10.620944 13.245280 48 H 7.710619 7.101310 6.423506 7.945983 11.846224 41 42 43 44 45 41 H 0.000000 42 H 6.129686 0.000000 43 H 10.390222 7.451974 0.000000 44 H 5.497800 4.153381 9.283147 0.000000 45 H 11.556141 9.167804 2.260220 10.223776 0.000000 46 H 8.356587 8.027252 4.769055 7.688112 4.279919 47 H 13.081587 11.124411 4.703252 11.485150 2.451353 48 H 10.378825 10.227815 6.322895 9.316727 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460844934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062525668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2250 2030. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000003907 -0.000002264 2 9 0.000000184 -0.000003828 -0.000001426 3 9 0.000000500 -0.000000416 -0.000001515 4 8 0.000000009 0.000001617 0.000000444 5 7 -0.000000663 -0.000002026 0.000002676 6 7 0.000000486 -0.000000033 -0.000001305 7 7 -0.000000741 -0.000000300 0.000004110 8 7 -0.000001173 -0.000002475 0.000004955 9 7 -0.000000273 0.000005677 0.000001801 10 6 -0.000000082 -0.000000403 -0.000000172 11 6 0.000000525 -0.000000684 -0.000002183 12 6 -0.000000505 -0.000001793 0.000001314 13 6 0.000000138 -0.000000333 -0.000000668 14 6 0.000000910 0.000000980 -0.000003441 15 6 0.000000397 -0.000000705 -0.000001531 16 6 0.000000051 -0.000002155 -0.000001019 17 6 0.000000199 0.000001237 -0.000000341 18 6 0.000000033 -0.000000727 -0.000001158 19 6 0.000000574 -0.000002123 -0.000001320 20 6 0.000000176 0.000001290 -0.000000636 21 6 -0.000001069 -0.000003185 0.000003558 22 6 0.000000316 -0.000002222 -0.000001308 23 6 0.000000129 -0.000000362 -0.000001538 24 6 0.000000262 0.000000707 -0.000000436 25 6 -0.000001726 -0.000000837 0.000005188 26 6 0.000000179 0.000000097 -0.000000399 27 6 0.000000075 0.000002773 -0.000000122 28 6 -0.000000062 0.000001292 0.000000227 29 6 -0.000000049 0.000003989 0.000000759 30 6 -0.000000001 0.000003322 0.000000651 31 6 -0.000000172 0.000004601 0.000001292 32 1 0.000000547 -0.000002063 -0.000002751 33 1 -0.000000517 -0.000001710 0.000001687 34 1 -0.000000266 -0.000003477 0.000000554 35 1 0.000000826 0.000002404 -0.000002812 36 1 0.000001014 0.000001373 -0.000003648 37 1 0.000001264 0.000000787 -0.000004835 38 1 -0.000000497 0.000001452 0.000001853 39 1 0.000000112 0.000002675 0.000000092 40 1 0.000000321 -0.000003500 -0.000001931 41 1 0.000000212 0.000002676 -0.000000536 42 1 -0.000000915 -0.000004641 0.000002771 43 1 0.000000246 -0.000003454 -0.000001366 44 1 -0.000001550 0.000000326 0.000006219 45 1 0.000000126 -0.000001464 -0.000000774 46 1 0.000000114 0.000003211 0.000000039 47 1 -0.000000016 0.000000824 0.000000221 48 1 -0.000000052 0.000005508 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000064 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= 1.86D-11 DEPred=-3.43D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00230 0.00354 0.00405 0.00597 Eigenvalues --- 0.00785 0.00960 0.01393 0.01425 0.01589 Eigenvalues --- 0.01850 0.01903 0.01925 0.02105 0.02118 Eigenvalues --- 0.02180 0.02187 0.02206 0.02227 0.02227 Eigenvalues --- 0.02230 0.02252 0.02255 0.02263 0.02281 Eigenvalues --- 0.02293 0.02318 0.02321 0.02331 0.02440 Eigenvalues --- 0.02489 0.02541 0.02566 0.03131 0.04064 Eigenvalues --- 0.04849 0.05034 0.05233 0.05568 0.05681 Eigenvalues --- 0.05776 0.05993 0.06233 0.06512 0.06880 Eigenvalues --- 0.07502 0.08116 0.08512 0.09199 0.12827 Eigenvalues --- 0.15091 0.15279 0.15743 0.15965 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16020 0.16087 0.16168 0.16883 0.17245 Eigenvalues --- 0.18575 0.19359 0.20154 0.22073 0.22368 Eigenvalues --- 0.22470 0.22807 0.23506 0.23906 0.24163 Eigenvalues --- 0.24648 0.24851 0.24900 0.25005 0.25119 Eigenvalues --- 0.25327 0.25471 0.25798 0.26143 0.27594 Eigenvalues --- 0.28876 0.29243 0.30071 0.31717 0.32527 Eigenvalues --- 0.33152 0.33196 0.33605 0.34607 0.34973 Eigenvalues --- 0.34982 0.35019 0.35251 0.35690 0.35899 Eigenvalues --- 0.35930 0.35946 0.36006 0.36051 0.36082 Eigenvalues --- 0.36144 0.36265 0.36423 0.36521 0.36614 Eigenvalues --- 0.38486 0.40673 0.41737 0.42291 0.42909 Eigenvalues --- 0.43775 0.44413 0.45327 0.45916 0.46710 Eigenvalues --- 0.47228 0.47482 0.48002 0.48278 0.48400 Eigenvalues --- 0.48806 0.49246 0.50023 0.52406 0.52769 Eigenvalues --- 0.53705 0.54566 0.55638 0.56774 0.61029 Eigenvalues --- 0.64044 0.65978 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.27405849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47476 0.52524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00001 -0.00000 -0.00001 3.13520 D5 -2.87249 -0.00000 -0.00000 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 -0.00000 0.00001 0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00001 0.00000 0.00001 -0.90842 D31 1.24178 -0.00000 0.00001 0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 0.00000 0.00001 -2.96975 D34 -0.81955 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 0.00000 0.00001 1.23092 D36 1.18634 -0.00000 0.00001 0.00000 0.00001 1.18634 D37 -2.94664 -0.00000 0.00001 0.00000 0.00001 -2.94664 D38 -0.89618 -0.00000 0.00001 0.00000 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26302 -0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10962 0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21342 -0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85358 0.00000 0.00002 0.00000 0.00002 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00002 -1.27817 D65 -2.27090 0.00000 0.00002 0.00000 0.00002 -2.27088 D66 0.88051 -0.00000 0.00001 0.00000 0.00002 0.88053 D67 -0.17796 0.00000 0.00002 0.00000 0.00002 -0.17794 D68 2.97345 -0.00000 0.00001 0.00000 0.00002 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00001 0.00000 0.00001 -3.13615 D87 3.14023 0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00004 0.00000 0.00004 -3.03716 D90 0.10459 0.00000 0.00004 0.00000 0.00004 0.10463 D91 0.10995 0.00000 0.00005 0.00000 0.00005 0.11000 D92 -3.03145 0.00000 0.00005 0.00000 0.00005 -3.03140 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00001 0.00000 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00001 0.00000 0.00001 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.100264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589741 2.604816 2 9 0 -3.553210 -0.922574 1.742787 3 9 0 -6.929473 -0.949138 -1.488806 4 8 0 -0.781924 0.296166 -1.225499 5 7 0 -2.162956 1.985911 0.796590 6 7 0 1.557647 -1.052119 0.242965 7 7 0 -1.952311 2.722395 -0.314901 8 7 0 -3.769994 3.465093 0.788664 9 7 0 8.637555 0.813720 -1.740337 10 6 0 -1.499928 -0.193394 -0.121944 11 6 0 -0.867510 -1.557395 0.270763 12 6 0 -1.362004 0.809634 1.042953 13 6 0 -2.968106 -0.399166 -0.485152 14 6 0 -0.773081 -2.484151 -0.937952 15 6 0 0.486262 -1.378416 0.890780 16 6 0 -3.928669 -0.756603 0.453169 17 6 0 -3.409645 -0.235983 -1.795242 18 6 0 2.649078 -0.943738 1.072461 19 6 0 -5.261914 -0.947326 0.151717 20 6 0 -4.738706 -0.418100 -2.151151 21 6 0 -3.256394 2.432419 1.429532 22 6 0 2.388543 -1.197904 2.391558 23 6 0 -5.642528 -0.770698 -1.166581 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940959 3.596731 -0.270633 26 6 0 5.117472 -0.564223 1.250493 27 6 0 4.009605 -0.218077 -0.859906 28 6 0 6.324765 -0.207229 0.682293 29 6 0 5.212682 0.139719 -1.438537 30 6 0 6.379294 0.147877 -0.669329 31 6 0 7.625294 0.515445 -1.260753 32 1 0 -1.527381 -1.994836 1.021251 33 1 0 -0.315921 1.101863 1.117522 34 1 0 -1.683422 0.381066 1.987336 35 1 0 -0.090134 -2.060889 -1.669898 36 1 0 -1.751066 -2.613713 -1.398584 37 1 0 -0.399899 -3.460452 -0.633885 38 1 0 -1.005498 1.237539 -1.313784 39 1 0 -2.679810 0.034308 -2.543599 40 1 0 -5.973247 -1.219414 0.915825 41 1 0 -5.075240 -0.290690 -3.168994 42 1 0 -3.627178 1.983687 2.335884 43 1 0 3.062511 -1.175401 3.230307 44 1 0 -3.059315 4.354092 -1.027045 45 1 0 5.093028 -0.845665 2.293870 46 1 0 3.100948 -0.226658 -1.443261 47 1 0 7.228195 -0.204247 1.274662 48 1 0 5.256827 0.414249 -2.482567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531205 4.239820 6.277935 0.000000 5 N 4.945552 3.359669 6.046258 2.975118 0.000000 6 N 2.557851 5.327956 8.662613 3.073736 4.835185 7 N 5.860535 4.481378 6.295264 2.843515 1.349886 8 N 7.010925 4.495438 5.886816 4.798699 2.184174 9 N 9.332348 12.796938 15.668545 9.447725 11.156212 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549327 2.879530 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410600 2.824839 14 C 3.953261 4.165814 6.368742 2.795161 4.992178 15 C 1.744968 4.153437 7.799989 2.981803 4.283214 16 C 5.204051 1.353377 3.579548 3.718636 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238442 9.915077 4.311583 5.640444 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787718 3.382633 5.783004 4.211385 1.339997 22 C 1.711771 5.983405 10.096759 5.036586 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608434 11.058022 5.102001 6.627949 25 C 6.977620 4.985261 6.169045 4.057947 2.083026 26 C 4.699344 8.692036 12.360454 6.455515 7.727473 27 C 4.960115 8.029103 10.981503 4.832893 6.760329 28 C 6.069808 9.960460 13.451355 7.375507 8.767231 29 C 6.275435 9.385636 12.190984 6.000431 7.924914 30 C 6.751811 10.277101 13.379024 7.184314 8.859872 31 C 8.175441 11.663966 14.630047 8.410151 10.109637 32 H 2.791834 2.402987 6.047848 3.294280 4.037422 33 H 3.250101 3.869023 7.398555 2.521121 2.072698 34 H 3.180975 2.292463 6.432267 3.337995 2.055081 35 H 4.379217 4.993504 6.931475 2.496352 5.172693 36 H 4.822951 3.996984 5.440115 3.071903 5.113216 37 H 3.908816 4.693908 7.047903 3.822058 5.900636 38 H 5.136292 4.527643 6.317093 0.971578 2.520605 39 H 6.388346 4.477896 4.487694 2.325495 3.902916 40 H 6.928407 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749120 5.421270 42 H 5.646095 2.967084 5.842505 4.860725 2.124471 43 H 2.444568 6.785602 11.052645 6.066250 6.574372 44 H 7.932428 5.979891 6.581458 4.657538 3.120478 45 H 4.431104 8.664124 12.603963 6.942967 7.931518 46 H 4.882444 7.410332 10.056511 3.923960 6.133603 47 H 6.770411 10.815444 14.444071 8.406142 9.655002 48 H 7.094787 9.861920 12.302533 6.169334 8.262940 6 7 8 9 10 6 N 0.000000 7 N 5.184397 0.000000 8 N 7.006194 2.252428 0.000000 9 N 7.585508 10.854499 12.937268 0.000000 10 C 3.196770 2.956976 4.400788 10.315136 0.000000 11 C 2.477391 4.453806 5.823918 10.000649 1.553920 12 C 3.553936 2.418860 3.593681 10.379686 1.543397 13 C 4.630221 3.287090 4.147062 11.736181 1.526371 14 C 2.979526 5.374653 6.881584 10.003991 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524844 16 C 5.498289 4.074230 4.237977 12.852524 2.558660 17 C 5.430871 3.614863 4.528177 12.092970 2.539440 18 C 1.375147 6.044673 7.792485 6.845608 4.382222 19 C 6.820977 4.963673 4.701166 14.137764 3.846536 20 C 6.765932 4.582415 4.965894 13.439141 3.828558 21 C 6.060110 2.197218 1.319437 12.415082 3.519538 22 C 2.308266 6.444895 7.889258 7.756889 4.737820 23 C 7.342244 5.152161 5.027056 14.379164 4.311112 24 C 2.445947 6.802153 8.711624 5.379324 5.490859 25 C 6.489457 1.320549 1.351569 11.998632 4.057553 26 C 3.731689 7.951990 9.769122 4.820246 6.768389 27 C 2.814969 6.669921 8.763886 4.822622 5.558791 28 C 4.861302 8.836689 10.742506 3.501495 7.865927 29 C 4.196094 7.698694 9.833972 3.503586 6.848614 30 C 5.051787 8.727508 10.776722 2.586532 7.905583 31 C 6.444747 9.873995 11.947934 1.159155 9.223287 32 H 3.318410 4.921192 5.907135 10.901389 2.133739 33 H 2.985757 2.712144 4.198050 9.402931 2.148450 34 H 3.949858 3.294604 3.911755 10.982044 2.193796 35 H 2.718796 5.308816 7.079716 9.189172 2.805569 36 H 4.010093 5.448753 6.768456 10.944750 2.747875 37 H 3.225046 6.382737 7.832265 10.058248 3.485085 38 H 3.773025 2.024603 4.126102 9.661783 1.926789 39 H 5.186647 3.566814 4.905381 11.372575 2.703402 40 H 7.562744 5.763720 5.178329 14.988807 4.705344 41 H 7.497762 5.193959 5.610047 13.831180 4.698599 42 H 6.362299 3.221417 2.146823 12.977214 3.912262 43 H 3.347241 7.273908 8.612719 7.729490 5.746109 44 H 7.221938 2.096436 2.142938 12.241723 4.891884 45 H 4.092401 8.317062 9.970027 5.620681 7.051857 46 H 2.430334 5.958652 8.112975 5.641334 4.786967 47 H 5.825667 9.765942 11.604327 3.480340 8.839160 48 H 4.823141 7.873880 10.074329 3.484222 7.183002 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377665 5.854525 4.257441 2.213533 19 C 4.438146 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807468 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430306 5.995372 5.368443 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493391 24 C 4.915481 5.510358 6.982247 5.285706 3.572123 25 C 5.581874 3.462156 4.001743 6.490158 6.151976 26 C 6.145427 6.626776 8.271413 6.570695 4.715974 27 C 5.182513 5.790617 6.990114 5.292946 4.101858 28 C 7.329470 7.762120 9.367882 7.628171 5.958462 29 C 6.539927 7.059254 8.253765 6.554742 5.483567 30 C 7.503859 7.955974 9.365205 7.626021 6.284214 31 C 8.875243 9.282517 10.661060 8.923815 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158541 2.616618 34 H 2.714768 1.085744 2.893505 4.194699 3.000956 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732113 39 H 3.706559 3.898858 2.123256 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663724 6.461513 41 H 5.580454 5.721829 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751080 6.231007 5.505674 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334630 6.780283 8.538396 6.894965 4.845078 46 H 4.522986 5.212782 6.146637 4.512174 3.689293 47 H 8.269176 8.652927 10.348888 8.608951 6.854174 48 H 6.998265 7.509630 8.502990 6.866320 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740383 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188440 6.811793 4.132505 4.810822 22 C 6.622633 7.216202 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707617 1.466548 9.219147 9.076529 25 C 4.522276 4.151361 7.325863 5.119928 4.784048 26 C 9.083249 9.060683 2.503737 10.444411 10.427693 27 C 8.064141 7.477998 2.472177 9.355012 8.845353 28 C 10.270697 10.044787 3.768999 11.622409 11.422489 29 C 9.377966 8.637877 3.748474 10.650246 9.992453 30 C 10.408275 9.860952 4.259104 11.721404 11.230586 31 C 11.749455 11.073401 5.686460 13.046643 12.431123 32 H 2.760819 3.816951 4.306999 3.974934 4.781510 33 H 4.116698 4.454790 3.602462 5.440109 5.705746 34 H 2.947727 4.203391 4.621975 4.235531 5.205815 35 H 4.576345 3.790138 4.033837 5.595142 4.953744 36 H 3.408782 2.926058 5.315651 4.184056 3.783261 37 H 4.576539 4.561198 4.306010 5.529210 5.512101 38 H 3.955206 2.860593 4.879350 5.003839 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338368 4.694726 7.039705 4.004220 5.209372 43 H 7.534221 8.247875 2.209274 8.878388 9.507501 44 H 5.391290 4.667081 8.066020 5.860541 5.182449 45 H 9.207993 9.454523 2.733926 10.574685 10.798334 46 H 7.300192 6.520108 2.654665 8.544049 7.873877 47 H 11.200695 11.071990 4.642849 12.562483 12.449444 48 H 9.714051 8.717968 4.613319 10.928735 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763760 8.794371 0.000000 24 C 7.858203 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213026 8.084689 0.000000 26 C 8.895704 3.025002 11.030072 1.398391 9.195960 27 C 8.066064 3.762967 9.672803 1.398285 7.950494 28 C 9.966179 4.404188 12.122374 2.416914 10.061403 29 C 9.230793 4.943139 10.896716 2.417045 8.932906 30 C 10.122788 5.206366 12.067115 2.792794 9.945888 31 C 11.372051 6.610484 13.330347 4.220170 11.050808 32 H 4.770406 4.224607 4.818668 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619529 3.878423 34 H 2.644511 4.386050 5.191174 5.900068 4.125571 35 H 6.310427 4.835702 5.722500 4.811633 6.487975 36 H 5.977265 5.788442 4.312076 6.337266 6.423218 37 H 6.866090 4.695513 5.916393 5.335338 7.509513 38 H 3.744336 5.583947 5.055367 5.570195 3.224897 39 H 4.676447 7.180691 3.364805 7.310547 4.233844 40 H 4.580510 8.491041 2.155722 9.946752 5.813579 41 H 5.645349 9.351515 2.135856 9.737066 5.297895 42 H 1.077179 6.805477 4.890351 8.200904 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430390 44 H 3.125130 8.496509 5.740726 8.695969 1.076922 45 H 9.011424 2.729076 11.279739 2.155586 9.531868 46 H 7.465885 4.019537 8.764754 2.137951 7.245551 47 H 10.812150 5.065278 13.112439 3.397100 10.965722 48 H 9.583969 5.880747 11.042277 3.397311 9.067775 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485675 8.364496 33 H 5.684654 4.935852 6.782467 6.166410 6.994915 34 H 6.905698 6.393459 8.135127 7.703967 8.492328 35 H 6.155311 4.567265 7.079533 5.745961 6.908928 36 H 7.641651 6.262155 8.679877 7.488443 8.617480 37 H 6.510023 5.477938 7.585307 6.716380 7.679762 38 H 6.878418 5.241764 7.733333 6.315579 7.492520 39 H 8.692007 6.902666 9.568024 7.970176 9.251657 40 H 11.115094 10.188878 12.341805 11.511528 12.528666 41 H 11.112969 9.373984 12.033266 10.441316 11.732307 42 H 9.172722 8.566288 10.323549 9.787216 10.608063 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810039 8.420350 10.573006 9.292804 10.339611 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310414 3.326627 0.000000 34 H 9.860037 2.569549 1.773748 0.000000 35 H 8.144491 3.051610 4.221811 4.677294 0.000000 36 H 9.885685 2.507717 4.711255 4.520811 1.771418 37 H 8.977998 2.481677 4.887657 4.824468 1.768631 38 H 8.661109 4.021567 2.530844 3.477143 3.441561 39 H 10.395785 4.260712 4.486808 4.652140 3.443781 40 H 13.880473 4.514213 6.118361 4.702369 6.481131 41 H 12.868365 5.748875 6.554734 6.208336 5.498380 42 H 11.904187 4.686796 3.636818 2.543240 6.701908 43 H 6.621750 5.159313 4.589509 5.146983 5.893663 44 H 11.355646 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838858 5.867997 6.893410 6.637273 46 H 4.588434 5.533688 4.471865 5.918490 3.687651 47 H 2.665328 8.940388 7.657957 8.959208 8.104042 48 H 2.666965 8.006617 6.670006 8.255192 5.947835 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030781 4.588938 2.400735 0.000000 40 H 5.012720 6.203714 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213061 6.990959 4.555219 5.339189 4.216688 43 H 6.831244 5.669366 6.558943 8.232595 9.327576 44 H 7.099285 8.264029 3.743432 4.593962 6.582530 45 H 7.975076 6.751378 7.385589 9.197416 11.158008 46 H 5.407594 4.834092 4.361599 5.890332 9.428248 47 H 9.673619 8.510772 8.750572 10.620950 13.245278 48 H 7.710652 7.101372 6.423440 7.945961 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.390224 7.451964 0.000000 44 H 5.497808 4.153381 9.283161 0.000000 45 H 11.556148 9.167824 2.260230 10.223827 0.000000 46 H 8.356573 8.027157 4.769049 7.688001 4.279918 47 H 13.081593 11.124404 4.703256 11.485172 2.451355 48 H 10.378812 10.227715 6.322890 9.316605 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468243948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069924696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000003537 -0.000002094 2 9 0.000000215 -0.000003798 -0.000001348 3 9 0.000000418 -0.000000408 -0.000001566 4 8 -0.000000091 0.000001428 0.000000529 5 7 -0.000000918 -0.000001907 0.000002982 6 7 0.000000302 0.000000176 -0.000001337 7 7 -0.000000904 -0.000000208 0.000003936 8 7 -0.000001323 -0.000002588 0.000005049 9 7 -0.000000243 0.000005645 0.000001779 10 6 0.000000047 -0.000000403 -0.000000157 11 6 0.000000510 -0.000000707 -0.000002153 12 6 -0.000000394 -0.000002042 0.000001253 13 6 0.000000169 -0.000000390 -0.000000546 14 6 0.000000940 0.000001085 -0.000003446 15 6 0.000000405 -0.000001030 -0.000001770 16 6 0.000000148 -0.000002109 -0.000001171 17 6 0.000000144 0.000001326 -0.000000371 18 6 0.000000233 -0.000000607 -0.000001087 19 6 0.000000328 -0.000002151 -0.000001496 20 6 0.000000200 0.000001337 -0.000000694 21 6 -0.000001061 -0.000003237 0.000003454 22 6 0.000000230 -0.000002496 -0.000001341 23 6 0.000000283 -0.000000421 -0.000001208 24 6 0.000000188 0.000000753 -0.000000464 25 6 -0.000001394 -0.000000735 0.000005087 26 6 0.000000097 0.000000094 -0.000000346 27 6 0.000000075 0.000002694 0.000000031 28 6 0.000000014 0.000001364 0.000000177 29 6 0.000000020 0.000003971 0.000000627 30 6 -0.000000019 0.000003314 0.000000673 31 6 -0.000000211 0.000004616 0.000001322 32 1 0.000000637 -0.000002030 -0.000002786 33 1 -0.000000509 -0.000001713 0.000001712 34 1 -0.000000269 -0.000003443 0.000000571 35 1 0.000000796 0.000002349 -0.000002796 36 1 0.000000994 0.000001358 -0.000003684 37 1 0.000001268 0.000000754 -0.000004829 38 1 -0.000000432 0.000001548 0.000001865 39 1 0.000000099 0.000002673 0.000000047 40 1 0.000000373 -0.000003508 -0.000001929 41 1 0.000000235 0.000002682 -0.000000548 42 1 -0.000000858 -0.000004657 0.000002725 43 1 0.000000224 -0.000003501 -0.000001364 44 1 -0.000001582 0.000000359 0.000006224 45 1 0.000000146 -0.000001408 -0.000000788 46 1 0.000000114 0.000003195 -0.000000008 47 1 -0.000000031 0.000000836 0.000000254 48 1 -0.000000063 0.000005472 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= 1.50D-11 DEPred=-3.10D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00245 0.00316 0.00407 0.00607 Eigenvalues --- 0.00779 0.00954 0.01398 0.01423 0.01589 Eigenvalues --- 0.01847 0.01909 0.01924 0.02104 0.02119 Eigenvalues --- 0.02179 0.02187 0.02208 0.02226 0.02227 Eigenvalues --- 0.02231 0.02253 0.02255 0.02263 0.02283 Eigenvalues --- 0.02292 0.02317 0.02321 0.02331 0.02424 Eigenvalues --- 0.02498 0.02544 0.02556 0.03155 0.04083 Eigenvalues --- 0.04863 0.05046 0.05242 0.05564 0.05681 Eigenvalues --- 0.05777 0.05989 0.06233 0.06553 0.06891 Eigenvalues --- 0.07528 0.08192 0.08517 0.09187 0.12927 Eigenvalues --- 0.15126 0.15345 0.15740 0.15968 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16020 0.16086 0.16180 0.16927 0.17257 Eigenvalues --- 0.18597 0.19275 0.20156 0.22077 0.22408 Eigenvalues --- 0.22530 0.22845 0.23533 0.23911 0.24204 Eigenvalues --- 0.24657 0.24844 0.24903 0.25010 0.25120 Eigenvalues --- 0.25329 0.25452 0.25808 0.26166 0.27530 Eigenvalues --- 0.28980 0.29298 0.30066 0.31715 0.32562 Eigenvalues --- 0.33129 0.33218 0.33670 0.34615 0.34972 Eigenvalues --- 0.34984 0.35020 0.35266 0.35714 0.35904 Eigenvalues --- 0.35932 0.35956 0.36010 0.36052 0.36089 Eigenvalues --- 0.36147 0.36289 0.36428 0.36525 0.36609 Eigenvalues --- 0.38495 0.40554 0.41730 0.42291 0.42909 Eigenvalues --- 0.43786 0.44588 0.45388 0.45929 0.46719 Eigenvalues --- 0.47232 0.47502 0.47989 0.48283 0.48428 Eigenvalues --- 0.48833 0.49264 0.50025 0.52463 0.52748 Eigenvalues --- 0.53719 0.54565 0.55647 0.56914 0.61071 Eigenvalues --- 0.64159 0.65994 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.77619830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65475 0.34525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00000 -0.00000 -0.00000 1.96349 D14 -2.24632 -0.00000 -0.00000 -0.00000 -0.00000 -2.24632 D15 -0.17690 -0.00000 -0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 0.00000 -0.00001 1.85360 D64 -1.27817 -0.00000 -0.00001 -0.00000 -0.00001 -1.27818 D65 -2.27088 -0.00000 -0.00001 0.00000 -0.00001 -2.27089 D66 0.88053 -0.00000 -0.00001 -0.00000 -0.00001 0.88052 D67 -0.17794 -0.00000 -0.00001 0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 -0.00000 -0.00001 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00001 -0.00000 -0.00002 -3.03718 D90 0.10463 -0.00000 -0.00002 -0.00000 -0.00002 0.10461 D91 0.11000 -0.00000 -0.00002 0.00000 -0.00002 0.10998 D92 -3.03140 -0.00000 -0.00002 0.00000 -0.00002 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.436987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589732 2.604816 2 9 0 -3.553212 -0.922583 1.742783 3 9 0 -6.929470 -0.949142 -1.488815 4 8 0 -0.781925 0.296177 -1.225493 5 7 0 -2.162965 1.985910 0.796599 6 7 0 1.557650 -1.052117 0.242963 7 7 0 -1.952317 2.722400 -0.314887 8 7 0 -3.770008 3.465087 0.788674 9 7 0 8.637564 0.813695 -1.740343 10 6 0 -1.499929 -0.193390 -0.121941 11 6 0 -0.867508 -1.557390 0.270762 12 6 0 -1.362010 0.809634 1.042960 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484143 -0.937956 15 6 0 0.486263 -1.378410 0.890778 16 6 0 -3.928669 -0.756608 0.453165 17 6 0 -3.409644 -0.235976 -1.795242 18 6 0 2.649080 -0.943733 1.072459 19 6 0 -5.261913 -0.947333 0.151711 20 6 0 -4.738703 -0.418095 -2.151154 21 6 0 -3.256407 2.432412 1.429540 22 6 0 2.388544 -1.197893 2.391558 23 6 0 -5.642526 -0.770700 -1.166587 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940970 3.596732 -0.270620 26 6 0 5.117472 -0.564203 1.250496 27 6 0 4.009614 -0.218102 -0.859914 28 6 0 6.324766 -0.207215 0.682295 29 6 0 5.212692 0.139688 -1.438546 30 6 0 6.379300 0.147865 -0.669333 31 6 0 7.625301 0.515427 -1.260758 32 1 0 -1.527378 -1.994835 1.021248 33 1 0 -0.315929 1.101866 1.117532 34 1 0 -1.683429 0.381062 1.987341 35 1 0 -0.090132 -2.060877 -1.669902 36 1 0 -1.751063 -2.613705 -1.398588 37 1 0 -0.399893 -3.460444 -0.633892 38 1 0 -1.005500 1.237550 -1.313775 39 1 0 -2.679808 0.034321 -2.543597 40 1 0 -5.973246 -1.219427 0.915816 41 1 0 -5.075237 -0.290680 -3.168997 42 1 0 -3.627193 1.983674 2.335887 43 1 0 3.062511 -1.175388 3.230307 44 1 0 -3.059326 4.354096 -1.027028 45 1 0 5.093024 -0.845623 2.293879 46 1 0 3.100960 -0.226698 -1.443274 47 1 0 7.228193 -0.204217 1.274669 48 1 0 5.256841 0.414198 -2.482581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531201 4.239820 6.277935 0.000000 5 N 4.945547 3.359670 6.046257 2.975118 0.000000 6 N 2.557852 5.327959 8.662614 3.073739 4.835194 7 N 5.860529 4.481381 6.295266 2.843516 1.349886 8 N 7.010921 4.495439 5.886813 4.798698 2.184174 9 N 9.332349 12.796947 15.668549 9.447733 11.156236 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549323 2.879531 6.363944 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953264 4.165811 6.368740 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283216 16 C 5.204051 1.353378 3.579548 3.718635 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238446 9.915078 4.311584 5.640451 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125909 4.593791 21 C 5.787715 3.382633 5.783000 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036583 5.778990 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058023 5.102004 6.627961 25 C 6.977615 4.985263 6.169044 4.057946 2.083026 26 C 4.699343 8.692039 12.360454 6.455514 7.727475 27 C 4.960116 8.029113 10.981507 4.832905 6.760358 28 C 6.069808 9.960464 13.451355 7.375508 8.767237 29 C 6.275436 9.385646 12.190988 6.000443 7.924944 30 C 6.751812 10.277109 13.379027 7.184320 8.859891 31 C 8.175441 11.663974 14.630050 8.410159 10.109659 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250094 3.869023 7.398554 2.521121 2.072697 34 H 3.180972 2.292464 6.432266 3.337996 2.055081 35 H 4.379219 4.993501 6.931471 2.496353 5.172693 36 H 4.822953 3.996980 5.440111 3.071905 5.113215 37 H 3.908820 4.693905 7.047901 3.822059 5.900636 38 H 5.136287 4.527644 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574598 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421267 42 H 5.646093 2.967082 5.842498 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066246 6.574370 44 H 7.932422 5.979893 6.581458 4.657537 3.120478 45 H 4.431103 8.664123 12.603962 6.942961 7.931507 46 H 4.882445 7.410346 10.056516 3.923980 6.133643 47 H 6.770411 10.815446 14.444071 8.406140 9.655002 48 H 7.094788 9.861933 12.302538 6.169351 8.262980 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854523 12.937297 0.000000 10 C 3.196774 2.956977 4.400788 10.315145 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553946 2.418860 3.593681 10.379704 1.543397 13 C 4.630224 3.287092 4.147061 11.736188 1.526371 14 C 2.979523 5.374655 6.881583 10.003986 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074233 4.237977 12.852531 2.558660 17 C 5.430873 3.614864 4.528173 12.092975 2.539440 18 C 1.375147 6.044677 7.792492 6.845608 4.382224 19 C 6.820979 4.963676 4.701165 14.137770 3.846536 20 C 6.765933 4.582416 4.965890 13.439144 3.828558 21 C 6.060120 2.197218 1.319437 12.415109 3.519537 22 C 2.308266 6.444890 7.889257 7.756890 4.737819 23 C 7.342246 5.152163 5.027053 14.379168 4.311112 24 C 2.445947 6.802163 8.711637 5.379324 5.490863 25 C 6.489465 1.320549 1.351569 11.998660 4.057552 26 C 3.731690 7.951988 9.769123 4.820246 6.768389 27 C 2.814968 6.669950 8.763917 4.822622 5.558802 28 C 4.861303 8.836692 10.742513 3.501494 7.865929 29 C 4.196094 7.698725 9.834007 3.503586 6.848626 30 C 5.051787 8.727527 10.776744 2.586532 7.905590 31 C 6.444747 9.874016 11.947960 1.159155 9.223294 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985769 2.712143 4.198050 9.402953 2.148451 34 H 3.949867 3.294604 3.911755 10.982062 2.193796 35 H 2.718793 5.308817 7.079715 9.189168 2.805569 36 H 4.010091 5.448755 6.768454 10.944745 2.747875 37 H 3.225040 6.382738 7.832263 10.058237 3.485085 38 H 3.773029 2.024604 4.126102 9.661796 1.926789 39 H 5.186648 3.566813 4.905376 11.372579 2.703402 40 H 7.562746 5.763723 5.178329 14.988814 4.705344 41 H 7.497763 5.193960 5.610041 13.831182 4.698599 42 H 6.362308 3.221417 2.146823 12.977241 3.912261 43 H 3.347241 7.273902 8.612717 7.729491 5.746107 44 H 7.221945 2.096436 2.142938 12.241752 4.891884 45 H 4.092403 8.317048 9.970015 5.620680 7.051853 46 H 2.430333 5.958695 8.113019 5.641334 4.786983 47 H 5.825668 9.765938 11.604327 3.480340 8.839160 48 H 4.823141 7.873923 10.074376 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377672 5.854527 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430303 5.995371 5.368446 22 C 3.902421 4.462682 6.132465 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510368 6.982250 5.285703 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570697 4.715975 27 C 5.182513 5.790640 6.990122 5.292936 4.101858 28 C 7.329471 7.762125 9.367884 7.628172 5.958463 29 C 6.539927 7.059278 8.253774 6.554733 5.483567 30 C 7.503860 7.955990 9.365210 7.626017 6.284214 31 C 8.875243 9.282534 10.661066 8.923810 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149353 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732112 39 H 3.706560 3.898857 2.123257 3.543496 4.880036 40 H 5.157410 5.039519 3.415613 5.663720 6.461514 41 H 5.580454 5.721828 3.413911 5.319529 6.971027 42 H 4.941634 2.860260 3.751076 6.231004 5.505677 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780276 8.538393 6.894973 4.845080 46 H 4.522986 5.212815 6.146649 4.512158 3.689292 47 H 8.269177 8.652928 10.348888 8.608955 6.854175 48 H 6.998265 7.509660 8.503001 6.866307 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188435 6.811801 4.132503 4.810817 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522277 4.151359 7.325869 5.119929 4.784045 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064149 7.478004 2.472177 9.355018 8.845357 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377975 8.637883 3.748474 10.650253 9.992457 30 C 10.408281 9.860955 4.259105 11.721409 11.230588 31 C 11.749462 11.073405 5.686461 13.046648 12.431126 32 H 2.760820 3.816953 4.306999 3.974935 4.781512 33 H 4.116698 4.454789 3.602469 5.440109 5.705745 34 H 2.947727 4.203390 4.621983 4.235531 5.205814 35 H 4.576341 3.790136 4.033836 5.595138 4.953741 36 H 3.408778 2.926059 5.315650 4.184051 3.783260 37 H 4.576536 4.561198 4.306008 5.529208 5.512101 38 H 3.955207 2.860594 4.879351 5.003840 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694721 7.039714 4.004215 5.209366 43 H 7.534221 8.247874 2.209275 8.878389 9.507500 44 H 5.391292 4.667080 8.066024 5.860543 5.182448 45 H 9.207991 9.454519 2.733927 10.574684 10.798332 46 H 7.300204 6.520117 2.654666 8.544058 7.873884 47 H 11.200695 11.071988 4.642849 12.562484 12.449442 48 H 9.714062 8.717977 4.613319 10.928744 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858216 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213025 8.084700 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195959 27 C 8.066094 3.762968 9.672808 1.398285 7.950525 28 C 9.966187 4.404188 12.122375 2.416914 10.061408 29 C 9.230825 4.943140 10.896721 2.417045 8.932940 30 C 10.122810 5.206367 12.067118 2.792795 9.945909 31 C 11.372076 6.610484 13.330351 4.220170 11.050833 32 H 4.770405 4.224607 4.818670 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619542 3.878423 34 H 2.644511 4.386052 5.191173 5.900079 4.125571 35 H 6.310426 4.835704 5.722496 4.811631 6.487975 36 H 5.977262 5.788443 4.312073 6.337264 6.423217 37 H 6.866089 4.695515 5.916392 5.335332 7.509513 38 H 3.744335 5.583941 5.055368 5.570200 3.224897 39 H 4.676443 7.180688 3.364805 7.310548 4.233840 40 H 4.580508 8.491043 2.155722 9.946755 5.813581 41 H 5.645344 9.351514 2.135856 9.737067 5.297892 42 H 1.077179 6.805480 4.890345 8.200918 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430386 44 H 3.125130 8.496505 5.740726 8.695979 1.076922 45 H 9.011414 2.729074 11.279738 2.155586 9.531854 46 H 7.465925 4.019539 8.764761 2.137951 7.245596 47 H 10.812152 5.065277 13.112439 3.397100 10.965720 48 H 9.584011 5.880748 11.042284 3.397311 9.067823 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684656 4.935882 6.782474 6.166439 6.994934 34 H 6.905702 6.393480 8.135134 7.703989 8.492344 35 H 6.155314 4.567255 7.079535 5.745951 6.908924 36 H 7.641654 6.262147 8.679878 7.488435 8.617476 37 H 6.510026 5.477921 7.585307 6.716363 7.679753 38 H 6.878414 5.241782 7.733333 6.315598 7.492529 39 H 8.692005 6.902671 9.568023 7.970182 9.251659 40 H 11.115096 10.188884 12.341808 11.511535 12.528671 41 H 11.112967 9.373987 12.033265 10.441319 11.732308 42 H 9.172727 8.566317 10.323559 9.787247 10.608085 43 H 2.918229 4.306194 4.251122 5.305742 5.287654 44 H 9.810036 8.420382 10.573009 9.292839 10.339632 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310434 3.326626 0.000000 34 H 9.860054 2.569548 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677295 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977987 2.481677 4.887659 4.824468 1.768631 38 H 8.661121 4.021567 2.530844 3.477143 3.441562 39 H 10.395788 4.260715 4.486807 4.652139 3.443780 40 H 13.880479 4.514213 6.118360 4.702368 6.481127 41 H 12.868366 5.748878 6.554733 6.208334 5.498377 42 H 11.904211 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589505 5.146984 5.893665 44 H 11.355671 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838859 5.867988 6.893405 6.637282 46 H 4.588434 5.533687 4.471905 5.918519 3.687633 47 H 2.665328 8.940389 7.657958 8.959210 8.104046 48 H 2.666965 8.006615 6.670043 8.255219 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785410 0.000000 39 H 3.030785 4.588940 2.400735 0.000000 40 H 5.012714 6.203710 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339183 4.216684 43 H 6.831245 5.669369 6.558937 8.232593 9.327578 44 H 7.099286 8.264029 3.743432 4.593960 6.582533 45 H 7.975083 6.751390 7.385579 9.197412 11.158007 46 H 5.407580 4.834064 4.361629 5.890341 9.428257 47 H 9.673622 8.510776 8.750567 10.620948 13.245279 48 H 7.710639 7.101348 6.423468 7.945969 11.846210 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497805 4.153381 9.283156 0.000000 45 H 11.556145 9.167818 2.260227 10.223811 0.000000 46 H 8.356578 8.027195 4.769051 7.688046 4.279919 47 H 13.081591 11.124408 4.703254 11.485167 2.451354 48 H 10.378817 10.227755 6.322892 9.316655 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464166805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065847571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1447 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2393 755. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000003241 -0.000002095 2 9 0.000000205 -0.000003817 -0.000001363 3 9 0.000000403 -0.000000415 -0.000001554 4 8 -0.000000009 0.000001453 0.000000547 5 7 -0.000000610 -0.000001953 0.000002876 6 7 0.000000322 0.000000373 -0.000001264 7 7 -0.000001226 -0.000000396 0.000003916 8 7 -0.000001433 -0.000002550 0.000004765 9 7 -0.000000200 0.000005706 0.000001738 10 6 -0.000000002 -0.000000365 -0.000000188 11 6 0.000000545 -0.000000711 -0.000002136 12 6 -0.000000385 -0.000001981 0.000001283 13 6 0.000000127 -0.000000379 -0.000000648 14 6 0.000000920 0.000001062 -0.000003475 15 6 0.000000441 -0.000001309 -0.000001773 16 6 0.000000203 -0.000002108 -0.000001092 17 6 0.000000136 0.000001300 -0.000000362 18 6 0.000000195 -0.000000520 -0.000001076 19 6 0.000000336 -0.000002151 -0.000001426 20 6 0.000000249 0.000001335 -0.000000676 21 6 -0.000000989 -0.000003252 0.000003501 22 6 0.000000339 -0.000002720 -0.000001452 23 6 0.000000261 -0.000000384 -0.000001367 24 6 0.000000148 0.000000762 -0.000000451 25 6 -0.000001244 -0.000000512 0.000005270 26 6 0.000000166 0.000000083 -0.000000381 27 6 0.000000112 0.000002731 -0.000000015 28 6 0.000000021 0.000001367 0.000000076 29 6 0.000000087 0.000003986 0.000000717 30 6 0.000000013 0.000003346 0.000000645 31 6 -0.000000414 0.000004494 0.000001464 32 1 0.000000609 -0.000002015 -0.000002775 33 1 -0.000000504 -0.000001723 0.000001715 34 1 -0.000000268 -0.000003484 0.000000600 35 1 0.000000806 0.000002357 -0.000002809 36 1 0.000001006 0.000001362 -0.000003675 37 1 0.000001269 0.000000766 -0.000004825 38 1 -0.000000443 0.000001486 0.000001893 39 1 0.000000072 0.000002649 0.000000082 40 1 0.000000334 -0.000003509 -0.000001903 41 1 0.000000234 0.000002671 -0.000000525 42 1 -0.000000901 -0.000004688 0.000002841 43 1 0.000000233 -0.000003527 -0.000001370 44 1 -0.000001587 0.000000335 0.000006233 45 1 0.000000142 -0.000001444 -0.000000790 46 1 0.000000112 0.000003222 0.000000010 47 1 -0.000000065 0.000000808 0.000000234 48 1 -0.000000082 0.000005499 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000042 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= -5.46D-12 DEPred=-7.44D-12 R= 7.34D-01 Trust test= 7.34D-01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00144 0.00232 0.00368 0.00403 0.00595 Eigenvalues --- 0.00781 0.00959 0.01392 0.01417 0.01587 Eigenvalues --- 0.01850 0.01907 0.01923 0.02105 0.02118 Eigenvalues --- 0.02179 0.02187 0.02207 0.02224 0.02227 Eigenvalues --- 0.02231 0.02252 0.02255 0.02265 0.02278 Eigenvalues --- 0.02294 0.02317 0.02321 0.02331 0.02435 Eigenvalues --- 0.02483 0.02535 0.02597 0.03132 0.04066 Eigenvalues --- 0.04877 0.05078 0.05246 0.05565 0.05681 Eigenvalues --- 0.05776 0.05997 0.06261 0.06523 0.06898 Eigenvalues --- 0.07544 0.08116 0.08520 0.09201 0.12841 Eigenvalues --- 0.15065 0.15279 0.15730 0.15966 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16021 0.16089 0.16178 0.16907 0.17286 Eigenvalues --- 0.18579 0.19336 0.20112 0.22073 0.22360 Eigenvalues --- 0.22464 0.22794 0.23509 0.23905 0.24167 Eigenvalues --- 0.24656 0.24868 0.24902 0.25008 0.25117 Eigenvalues --- 0.25334 0.25491 0.25812 0.26196 0.27597 Eigenvalues --- 0.28869 0.29316 0.30085 0.31721 0.32529 Eigenvalues --- 0.33138 0.33249 0.33645 0.34605 0.34972 Eigenvalues --- 0.34985 0.35020 0.35260 0.35689 0.35899 Eigenvalues --- 0.35932 0.35951 0.36011 0.36052 0.36089 Eigenvalues --- 0.36144 0.36282 0.36427 0.36526 0.36616 Eigenvalues --- 0.38509 0.40616 0.41790 0.42338 0.42908 Eigenvalues --- 0.43782 0.44409 0.45313 0.45934 0.46669 Eigenvalues --- 0.47232 0.47549 0.47999 0.48280 0.48418 Eigenvalues --- 0.48836 0.49228 0.50042 0.52433 0.52742 Eigenvalues --- 0.53708 0.54636 0.55684 0.56799 0.61049 Eigenvalues --- 0.64310 0.65980 1.28624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.21554768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44286735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00001 -0.00001 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00001 0.00001 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05763 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96349 0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24634 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00416 0.00000 0.00000 0.00001 0.00001 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 -0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00002 0.00002 1.85362 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27086 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97346 0.00000 0.00000 0.00002 0.00002 2.97348 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00006 0.00006 -3.03712 D90 0.10461 0.00000 0.00000 0.00006 0.00006 0.10467 D91 0.10998 0.00000 0.00000 0.00006 0.00006 0.11004 D92 -3.03142 0.00000 0.00000 0.00006 0.00006 -3.03135 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.063372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589766 2.604819 2 9 0 -3.553204 -0.922551 1.742799 3 9 0 -6.929481 -0.949132 -1.488780 4 8 0 -0.781925 0.296141 -1.225512 5 7 0 -2.162934 1.985915 0.796567 6 7 0 1.557641 -1.052123 0.242971 7 7 0 -1.952283 2.722390 -0.314929 8 7 0 -3.769971 3.465099 0.788622 9 7 0 8.637535 0.813775 -1.740322 10 6 0 -1.499926 -0.193404 -0.121949 11 6 0 -0.867515 -1.557405 0.270768 12 6 0 -1.361988 0.809635 1.042937 13 6 0 -2.968106 -0.399170 -0.485148 14 6 0 -0.773088 -2.484169 -0.937941 15 6 0 0.486257 -1.378428 0.890784 16 6 0 -3.928668 -0.756592 0.453180 17 6 0 -3.409650 -0.236000 -1.795238 18 6 0 2.649073 -0.943749 1.072465 19 6 0 -5.261915 -0.947311 0.151737 20 6 0 -4.738713 -0.418113 -2.151140 21 6 0 -3.256374 2.432429 1.429501 22 6 0 2.388542 -1.197928 2.391560 23 6 0 -5.642534 -0.770696 -1.166562 24 6 0 3.943383 -0.573157 0.490928 25 6 0 -2.940930 3.596729 -0.270672 26 6 0 5.117476 -0.564280 1.250483 27 6 0 4.009585 -0.218010 -0.859883 28 6 0 6.324766 -0.207271 0.682285 29 6 0 5.212659 0.139802 -1.438511 30 6 0 6.379281 0.147904 -0.669318 31 6 0 7.625277 0.515488 -1.260740 32 1 0 -1.527389 -1.994838 1.021257 33 1 0 -0.315904 1.101858 1.117497 34 1 0 -1.683403 0.381078 1.987327 35 1 0 -0.090135 -2.060916 -1.669888 36 1 0 -1.751073 -2.613726 -1.398576 37 1 0 -0.399913 -3.460471 -0.633867 38 1 0 -1.005489 1.237516 -1.313803 39 1 0 -2.679817 0.034279 -2.543601 40 1 0 -5.973246 -1.219387 0.915850 41 1 0 -5.075251 -0.290713 -3.168983 42 1 0 -3.627163 1.983703 2.335853 43 1 0 3.062511 -1.175429 3.230308 44 1 0 -3.059282 4.354083 -1.027090 45 1 0 5.093042 -0.845779 2.293845 46 1 0 3.100920 -0.226550 -1.443227 47 1 0 7.228204 -0.204333 1.274642 48 1 0 5.256793 0.414385 -2.482527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531219 4.239819 6.277935 0.000000 5 N 4.945568 3.359670 6.046262 2.975118 0.000000 6 N 2.557852 5.327947 8.662610 3.073732 4.835165 7 N 5.860552 4.481382 6.295276 2.843516 1.349886 8 N 7.010943 4.495432 5.886807 4.798692 2.184174 9 N 9.332347 12.796917 15.668539 9.447708 11.156157 10 C 3.792640 2.867907 5.649728 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549343 2.879531 6.363947 2.397084 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824841 14 C 3.953255 4.165821 6.368747 2.795156 4.992178 15 C 1.744968 4.153432 7.799987 2.981807 4.283210 16 C 5.204051 1.353378 3.579548 3.718635 3.279799 17 C 6.195076 3.606891 3.604398 2.740931 3.634373 18 C 2.534874 6.238433 9.915075 4.311586 5.640431 19 C 6.511869 2.334906 2.339247 4.849051 4.315473 20 C 7.345990 4.101542 2.349503 4.125909 4.593797 21 C 5.787735 3.382625 5.782995 4.211380 1.339997 22 C 1.711771 5.983399 10.096756 5.036597 5.778995 23 C 7.455127 3.585072 1.338617 4.976659 4.853906 24 C 3.973641 7.608421 11.058018 5.101997 6.627923 25 C 6.977638 4.985261 6.169049 4.057943 2.083026 26 C 4.699344 8.692032 12.360454 6.455525 7.727476 27 C 4.960114 8.029079 10.981494 4.832866 6.760258 28 C 6.069808 9.960452 13.451354 7.375511 8.767221 29 C 6.275434 9.385610 12.190975 6.000403 7.924839 30 C 6.751810 10.277083 13.379019 7.184302 8.859827 31 C 8.175440 11.663946 14.630041 8.410136 10.109586 32 H 2.791834 2.402988 6.047842 3.294279 4.037425 33 H 3.250124 3.869024 7.398557 2.521120 2.072697 34 H 3.180985 2.292466 6.432271 3.337995 2.055082 35 H 4.379210 4.993511 6.931487 2.496349 5.172691 36 H 4.822947 3.996997 5.440122 3.071893 5.113217 37 H 3.908804 4.693913 7.047904 3.822056 5.900636 38 H 5.136306 4.527643 6.317098 0.971578 2.520603 39 H 6.388352 4.477896 4.487694 2.325494 3.902919 40 H 6.928403 2.574599 2.601858 5.816534 4.980630 41 H 8.294220 5.180873 2.587425 4.749119 5.421274 42 H 5.646109 2.967068 5.842486 4.860717 2.124470 43 H 2.444569 6.785596 11.052642 6.066262 6.574379 44 H 7.932446 5.979892 6.581465 4.657534 3.120478 45 H 4.431105 8.664128 12.603967 6.942988 7.931551 46 H 4.882441 7.410300 10.056497 3.923912 6.133501 47 H 6.770412 10.815441 14.444073 8.406152 9.655009 48 H 7.094785 9.861888 12.302520 6.169294 8.262839 6 7 8 9 10 6 N 0.000000 7 N 5.184377 0.000000 8 N 7.006175 2.252428 0.000000 9 N 7.585507 10.854437 12.937205 0.000000 10 C 3.196761 2.956978 4.400782 10.315118 0.000000 11 C 2.477391 4.453808 5.823913 10.000647 1.553920 12 C 3.553917 2.418859 3.593681 10.379644 1.543397 13 C 4.630216 3.287097 4.147053 11.736167 1.526371 14 C 2.979531 5.374653 6.881578 10.004003 2.538058 15 C 1.293832 4.921070 6.448695 8.841482 2.524843 16 C 5.498283 4.074237 4.237969 12.852508 2.558660 17 C 5.430869 3.614873 4.528167 12.092962 2.539440 18 C 1.375147 6.044660 7.792473 6.845607 4.382218 19 C 6.820972 4.963682 4.701157 14.137751 3.846536 20 C 6.765931 4.582426 4.965883 13.439135 3.828558 21 C 6.060091 2.197218 1.319437 12.415027 3.519532 22 C 2.308266 6.444900 7.889265 7.756888 4.737824 23 C 7.342242 5.152172 5.027046 14.379156 4.311112 24 C 2.445947 6.802125 8.711599 5.379323 5.490851 25 C 6.489438 1.320549 1.351569 11.998565 4.057551 26 C 3.731687 7.951993 9.769131 4.820246 6.768391 27 C 2.814970 6.669842 8.763809 4.822621 5.558764 28 C 4.861301 8.836678 10.742501 3.501494 7.865925 29 C 4.196095 7.698609 9.833888 3.503585 6.848587 30 C 5.051786 8.727458 10.776673 2.586531 7.905568 31 C 6.444746 9.873937 11.947877 1.159155 9.223269 32 H 3.318411 4.921196 5.907132 10.901390 2.133739 33 H 2.985733 2.712140 4.198053 9.402882 2.148450 34 H 3.949837 3.294605 3.911757 10.982001 2.193796 35 H 2.718797 5.308816 7.079710 9.189181 2.805570 36 H 4.010096 5.448753 6.768449 10.944758 2.747874 37 H 3.225059 6.382738 7.832259 10.058275 3.485084 38 H 3.773014 2.024603 4.126097 9.661749 1.926789 39 H 5.186647 3.566823 4.905372 11.372569 2.703401 40 H 7.562738 5.763728 5.178321 14.988793 4.705344 41 H 7.497762 5.193971 5.610036 13.831177 4.698599 42 H 6.362279 3.221417 2.146824 12.977163 3.912253 43 H 3.347241 7.273916 8.612731 7.729488 5.746114 44 H 7.221919 2.096436 2.142938 12.241651 4.891882 45 H 4.092398 8.317099 9.970073 5.620681 7.051870 46 H 2.430337 5.958537 8.112864 5.641334 4.786925 47 H 5.825665 9.765950 11.604344 3.480340 8.839164 48 H 4.823143 7.873763 10.074212 3.484221 7.182965 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061103 0.000000 15 C 1.499717 2.868236 3.845096 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857126 4.479926 17 C 3.532272 3.652603 1.392092 3.569409 4.868054 18 C 3.658645 4.377653 5.854522 4.257442 2.213532 19 C 4.438145 4.369270 2.442874 4.868151 5.811500 20 C 4.706358 4.807470 2.431242 4.633209 6.121750 21 C 4.792503 2.524201 3.430296 5.995367 5.368439 22 C 3.902421 4.462686 6.132467 4.768218 2.429732 23 C 5.048330 5.069754 2.784766 5.167181 6.493389 24 C 4.915481 5.510335 6.982240 5.285710 3.572123 25 C 5.581872 3.462155 4.001742 6.490154 6.151973 26 C 6.145425 6.626777 8.271415 6.570686 4.715973 27 C 5.182514 5.790559 6.990095 5.292970 4.101858 28 C 7.329468 7.762110 9.367881 7.628166 5.958461 29 C 6.539928 7.059196 8.253745 6.554766 5.483567 30 C 7.503858 7.955938 9.365194 7.626031 6.284213 31 C 8.875241 9.282478 10.661047 8.923826 7.692956 32 H 1.090878 2.809430 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158537 2.616615 34 H 2.714768 1.085744 2.893507 4.194700 3.000949 35 H 2.150346 4.149349 3.528134 1.086882 2.712022 36 H 2.164070 4.222769 2.686965 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215818 2.421652 2.686499 3.747829 3.732114 39 H 3.706557 3.898859 2.123257 3.543492 4.880038 40 H 5.157410 5.039521 3.415613 5.663732 6.461510 41 H 5.580451 5.721831 3.413911 5.319530 6.971026 42 H 4.941627 2.860259 3.751065 6.230999 5.505667 43 H 4.934560 5.319893 7.125696 5.813684 3.485923 44 H 6.436922 4.441727 4.784917 7.210848 7.007908 45 H 6.334626 6.780308 8.538406 6.894943 4.845075 46 H 4.522988 5.212700 6.146608 4.512216 3.689294 47 H 8.269173 8.652931 10.348892 8.608940 6.854173 48 H 6.998267 7.509554 8.502963 6.866355 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609479 6.740383 0.000000 19 C 1.380141 2.779848 7.964388 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402211 4.188430 6.811781 4.132496 4.810812 22 C 6.622630 7.216205 1.368392 7.975531 8.487756 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874278 7.707615 1.466548 9.219140 9.076528 25 C 4.522277 4.151362 7.325851 5.119931 4.784051 26 C 9.083247 9.060688 2.503737 10.444410 10.427697 27 C 8.064122 7.477985 2.472177 9.354996 8.845344 28 C 10.270693 10.044790 3.768999 11.622405 11.422492 29 C 9.377946 8.637864 3.748474 10.650229 9.992443 30 C 10.408262 9.860946 4.259104 11.721393 11.230582 31 C 11.749440 11.073394 5.686459 13.046631 12.431118 32 H 2.760816 3.816945 4.306999 3.974929 4.781503 33 H 4.116699 4.454790 3.602447 5.440111 5.705747 34 H 2.947730 4.203393 4.621958 4.235535 5.205818 35 H 4.576353 3.790147 4.033835 5.595152 4.953754 36 H 3.408793 2.926056 5.315651 4.184067 3.783261 37 H 4.576542 4.561196 4.306016 5.529213 5.512100 38 H 3.955208 2.860598 4.879346 5.003842 4.168837 39 H 3.341527 1.079702 6.513796 3.859481 2.144234 40 H 2.146752 3.858636 8.628145 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390153 1.079580 42 H 3.338350 4.694711 7.039692 4.004201 5.209355 43 H 7.534218 8.247879 2.209274 8.878384 9.507503 44 H 5.391293 4.667084 8.066008 5.860546 5.182455 45 H 9.207999 9.454533 2.733926 10.574689 10.798342 46 H 7.300165 6.520086 2.654665 8.544027 7.873861 47 H 11.200695 11.071996 4.642849 12.562483 12.449449 48 H 9.714024 8.717948 4.613318 10.928714 10.035588 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763750 8.794370 0.000000 24 C 7.858178 2.533826 9.730164 0.000000 25 C 2.084630 7.647188 5.213030 8.084661 0.000000 26 C 8.895711 3.025003 11.030073 1.398391 9.195967 27 C 8.065994 3.762965 9.672792 1.398285 7.950413 28 C 9.966172 4.404189 12.122374 2.416914 10.061395 29 C 9.230718 4.943137 10.896704 2.417045 8.932816 30 C 10.122744 5.206365 12.067109 2.792794 9.945836 31 C 11.372000 6.610483 13.330339 4.220169 11.050747 32 H 4.770404 4.224607 4.818662 5.677303 5.910398 33 H 3.242550 3.771774 6.090679 4.619501 3.878422 34 H 2.644513 4.386046 5.191177 5.900042 4.125572 35 H 6.310422 4.835696 5.722511 4.811634 6.487972 36 H 5.977260 5.788439 4.312083 6.337269 6.423214 37 H 6.866085 4.695508 5.916395 5.335351 7.509510 38 H 3.744331 5.583955 5.055371 5.570182 3.224893 39 H 4.676439 7.180697 3.364805 7.310548 4.233844 40 H 4.580501 8.491035 2.155721 9.946743 5.813582 41 H 5.645340 9.351518 2.135856 9.737067 5.297898 42 H 1.077179 6.805482 4.890332 8.200881 3.141137 43 H 7.495856 1.076215 9.760844 2.939876 8.430401 44 H 3.125130 8.496516 5.740732 8.695941 1.076922 45 H 9.011464 2.729080 11.279745 2.155585 9.531911 46 H 7.465783 4.019533 8.764737 2.137951 7.245433 47 H 10.812163 5.065280 13.112442 3.397099 10.965735 48 H 9.583866 5.880744 11.042261 3.397311 9.067651 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800975 6.111782 8.060188 7.485679 8.364497 33 H 5.684656 4.935781 6.782457 6.166339 6.994872 34 H 6.905693 6.393405 8.135113 7.703911 8.492291 35 H 6.155298 4.567288 7.079525 5.745983 6.908934 36 H 7.641642 6.262174 8.679872 7.488462 8.617486 37 H 6.510013 5.477984 7.585306 6.716426 7.679785 38 H 6.878425 5.241714 7.733332 6.315528 7.492493 39 H 8.692014 6.902655 9.568030 7.970165 9.251653 40 H 11.115091 10.188861 12.341800 11.511510 12.528654 41 H 11.112974 9.373978 12.033271 10.441310 11.732306 42 H 9.172728 8.566223 10.323543 9.787147 10.608022 43 H 2.918234 4.306189 4.251124 5.305737 5.287651 44 H 9.810046 8.420266 10.572998 9.292709 10.339556 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310367 3.326632 0.000000 34 H 9.859996 2.569555 1.773748 0.000000 35 H 8.144498 3.051610 4.221803 4.677292 0.000000 36 H 9.885692 2.507718 4.711252 4.520816 1.771418 37 H 8.978023 2.481676 4.887655 4.824469 1.768631 38 H 8.661078 4.021567 2.530840 3.477142 3.441558 39 H 10.395780 4.260707 4.486808 4.652142 3.443786 40 H 13.880460 4.514209 6.118362 4.702372 6.481142 41 H 12.868363 5.748868 6.554734 6.208339 5.498389 42 H 11.904140 4.686791 3.636823 2.543242 6.701900 43 H 6.621748 5.159313 4.589520 5.146981 5.893656 44 H 11.355581 6.844796 4.764698 5.173444 7.097974 45 H 4.571688 6.838853 5.868030 6.893427 6.637248 46 H 4.588434 5.533693 4.471762 5.918417 3.687697 47 H 2.665327 8.940386 7.657962 8.959205 8.104026 48 H 2.666965 8.006622 6.669914 8.255122 5.947869 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785407 0.000000 39 H 3.030772 4.588934 2.400740 0.000000 40 H 5.012733 6.203718 5.973804 4.938234 0.000000 41 H 4.425030 6.191362 4.726535 2.496964 4.284237 42 H 6.213053 6.990952 4.555212 5.339175 4.216669 43 H 6.831241 5.669360 6.558954 8.232602 9.327569 44 H 7.099280 8.264026 3.743429 4.593965 6.582535 45 H 7.975056 6.751345 7.385616 9.197430 11.158010 46 H 5.407627 4.834164 4.361518 5.890311 9.428226 47 H 9.673607 8.510758 8.750581 10.620959 13.245276 48 H 7.710681 7.101435 6.423367 7.945942 11.846179 41 42 43 44 45 41 H 0.000000 42 H 6.129694 0.000000 43 H 10.390227 7.451973 0.000000 44 H 5.497814 4.153381 9.283173 0.000000 45 H 11.556157 9.167862 2.260241 10.223872 0.000000 46 H 8.356561 8.027064 4.769043 7.687878 4.279918 47 H 13.081600 11.124417 4.703260 11.485186 2.451355 48 H 10.378802 10.227621 6.322885 9.316471 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2478281660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2079962269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2483 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2075 120. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003742 -0.000002269 2 9 0.000000233 -0.000003780 -0.000001408 3 9 0.000000399 -0.000000403 -0.000001580 4 8 0.000000035 0.000001565 0.000000382 5 7 -0.000001167 -0.000002029 0.000002884 6 7 0.000000395 0.000000099 -0.000001240 7 7 -0.000000812 -0.000000075 0.000003951 8 7 -0.000000987 -0.000002573 0.000005099 9 7 -0.000000331 0.000005619 0.000001841 10 6 -0.000000043 -0.000000481 -0.000000102 11 6 0.000000472 -0.000000578 -0.000002107 12 6 -0.000000315 -0.000002028 0.000001339 13 6 0.000000144 -0.000000362 -0.000000662 14 6 0.000000927 0.000000969 -0.000003498 15 6 0.000000456 -0.000000893 -0.000001637 16 6 0.000000118 -0.000002101 -0.000001027 17 6 0.000000213 0.000001340 -0.000000320 18 6 0.000000155 -0.000000709 -0.000001109 19 6 0.000000360 -0.000002143 -0.000001478 20 6 0.000000132 0.000001296 -0.000000694 21 6 -0.000001021 -0.000003379 0.000003481 22 6 0.000000262 -0.000002329 -0.000001278 23 6 0.000000342 -0.000000402 -0.000001257 24 6 0.000000220 0.000000735 -0.000000443 25 6 -0.000001679 -0.000000762 0.000005027 26 6 0.000000211 0.000000121 -0.000000378 27 6 0.000000063 0.000002747 -0.000000107 28 6 -0.000000168 0.000001320 0.000000322 29 6 -0.000000008 0.000003915 0.000000718 30 6 -0.000000024 0.000003333 0.000000602 31 6 -0.000000053 0.000004663 0.000001193 32 1 0.000000683 -0.000002056 -0.000002762 33 1 -0.000000442 -0.000001749 0.000001726 34 1 -0.000000375 -0.000003463 0.000000562 35 1 0.000000786 0.000002359 -0.000002780 36 1 0.000000988 0.000001353 -0.000003676 37 1 0.000001253 0.000000761 -0.000004832 38 1 -0.000000476 0.000001565 0.000001849 39 1 0.000000113 0.000002691 0.000000053 40 1 0.000000391 -0.000003512 -0.000001922 41 1 0.000000207 0.000002691 -0.000000549 42 1 -0.000000920 -0.000004585 0.000002749 43 1 0.000000232 -0.000003459 -0.000001367 44 1 -0.000001561 0.000000364 0.000006207 45 1 0.000000144 -0.000001397 -0.000000760 46 1 0.000000115 0.000003165 -0.000000002 47 1 -0.000000004 0.000000844 0.000000274 48 1 -0.000000067 0.000005473 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000068 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= -1.36D-12 DEPred=-2.06D-11 R= 6.61D-02 Trust test= 6.61D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00136 0.00247 0.00310 0.00404 0.00609 Eigenvalues --- 0.00775 0.00951 0.01402 0.01417 0.01592 Eigenvalues --- 0.01848 0.01909 0.01928 0.02104 0.02119 Eigenvalues --- 0.02179 0.02187 0.02207 0.02225 0.02228 Eigenvalues --- 0.02233 0.02253 0.02255 0.02266 0.02284 Eigenvalues --- 0.02293 0.02317 0.02321 0.02331 0.02456 Eigenvalues --- 0.02502 0.02551 0.02635 0.03143 0.04096 Eigenvalues --- 0.04881 0.05093 0.05251 0.05560 0.05680 Eigenvalues --- 0.05778 0.05999 0.06253 0.06563 0.06868 Eigenvalues --- 0.07574 0.08208 0.08507 0.09175 0.12946 Eigenvalues --- 0.14988 0.15359 0.15728 0.15968 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16021 0.16089 0.16188 0.16903 0.17285 Eigenvalues --- 0.18619 0.19250 0.20113 0.22072 0.22405 Eigenvalues --- 0.22543 0.22829 0.23518 0.23913 0.24201 Eigenvalues --- 0.24656 0.24847 0.24906 0.25013 0.25120 Eigenvalues --- 0.25344 0.25478 0.25819 0.26222 0.27515 Eigenvalues --- 0.28973 0.29321 0.30089 0.31744 0.32546 Eigenvalues --- 0.33080 0.33281 0.33711 0.34606 0.34971 Eigenvalues --- 0.34987 0.35021 0.35262 0.35677 0.35898 Eigenvalues --- 0.35934 0.35967 0.36023 0.36055 0.36093 Eigenvalues --- 0.36147 0.36274 0.36432 0.36530 0.36615 Eigenvalues --- 0.38517 0.40466 0.41813 0.42359 0.42912 Eigenvalues --- 0.43804 0.44605 0.45364 0.45899 0.46658 Eigenvalues --- 0.47213 0.47478 0.47977 0.48291 0.48402 Eigenvalues --- 0.48811 0.49158 0.50030 0.52488 0.52744 Eigenvalues --- 0.53743 0.54607 0.55690 0.56903 0.61069 Eigenvalues --- 0.64320 0.66036 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.80424163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41081 0.58919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87249 0.00000 -0.00000 -0.00000 -0.00001 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02551 -0.00000 0.00000 0.00000 0.00001 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00001 -1.01573 D11 1.05763 -0.00000 0.00000 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00001 0.00001 1.96349 D14 -2.24634 0.00000 0.00001 0.00001 0.00002 -2.24632 D15 -0.17692 0.00000 0.00001 0.00001 0.00002 -0.17690 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00001 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00001 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24180 0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00001 -0.00000 -0.00001 1.85361 D64 -1.27816 -0.00000 -0.00001 0.00000 -0.00001 -1.27817 D65 -2.27086 -0.00000 -0.00001 0.00000 -0.00001 -2.27088 D66 0.88054 -0.00000 -0.00001 0.00000 -0.00001 0.88053 D67 -0.17793 -0.00000 -0.00001 0.00000 -0.00001 -0.17794 D68 2.97348 -0.00000 -0.00001 0.00000 -0.00001 2.97347 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13614 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00001 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 -0.00003 -0.00000 -0.00004 -3.03715 D90 0.10467 -0.00000 -0.00004 -0.00000 -0.00004 0.10464 D91 0.11004 -0.00000 -0.00004 -0.00000 -0.00004 0.11000 D92 -3.03135 -0.00000 -0.00004 -0.00000 -0.00004 -3.03139 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.068895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589746 2.604817 2 9 0 -3.553209 -0.922567 1.742789 3 9 0 -6.929474 -0.949136 -1.488802 4 8 0 -0.781924 0.296161 -1.225501 5 7 0 -2.162952 1.985911 0.796586 6 7 0 1.557646 -1.052120 0.242966 7 7 0 -1.952308 2.722393 -0.314906 8 7 0 -3.769990 3.465094 0.788660 9 7 0 8.637551 0.813729 -1.740334 10 6 0 -1.499927 -0.193396 -0.121946 11 6 0 -0.867511 -1.557397 0.270764 12 6 0 -1.362000 0.809634 1.042950 13 6 0 -2.968106 -0.399166 -0.485152 14 6 0 -0.773082 -2.484155 -0.937950 15 6 0 0.486261 -1.378418 0.890780 16 6 0 -3.928669 -0.756600 0.453170 17 6 0 -3.409646 -0.235987 -1.795242 18 6 0 2.649077 -0.943740 1.072461 19 6 0 -5.261914 -0.947322 0.151720 20 6 0 -4.738707 -0.418103 -2.151150 21 6 0 -3.256389 2.432421 1.429529 22 6 0 2.388543 -1.197907 2.391559 23 6 0 -5.642529 -0.770698 -1.166579 24 6 0 3.943389 -0.573156 0.490923 25 6 0 -2.940957 3.596730 -0.270639 26 6 0 5.117473 -0.564234 1.250491 27 6 0 4.009602 -0.218065 -0.859902 28 6 0 6.324765 -0.207237 0.682291 29 6 0 5.212678 0.139734 -1.438532 30 6 0 6.379292 0.147881 -0.669327 31 6 0 7.625291 0.515452 -1.260750 32 1 0 -1.527383 -1.994836 1.021252 33 1 0 -0.315918 1.101862 1.117516 34 1 0 -1.683417 0.381068 1.987334 35 1 0 -0.090135 -2.060895 -1.669897 36 1 0 -1.751068 -2.613716 -1.398582 37 1 0 -0.399901 -3.460456 -0.633881 38 1 0 -1.005498 1.237535 -1.313789 39 1 0 -2.679810 0.034301 -2.543600 40 1 0 -5.973247 -1.219407 0.915829 41 1 0 -5.075241 -0.290696 -3.168993 42 1 0 -3.627173 1.983691 2.335882 43 1 0 3.062510 -1.175405 3.230307 44 1 0 -3.059314 4.354089 -1.027052 45 1 0 5.093031 -0.845685 2.293866 46 1 0 3.100943 -0.226639 -1.443255 47 1 0 7.228196 -0.204262 1.274658 48 1 0 5.256822 0.414274 -2.482559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945555 3.359667 6.046258 2.975119 0.000000 6 N 2.557852 5.327954 8.662612 3.073735 4.835182 7 N 5.860539 4.481376 6.295263 2.843516 1.349886 8 N 7.010927 4.495434 5.886815 4.798700 2.184174 9 N 9.332348 12.796934 15.668543 9.447722 11.156203 10 C 3.792632 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809158 12 C 3.549330 2.879530 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953260 4.165816 6.368743 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981804 4.283213 16 C 5.204051 1.353377 3.579548 3.718635 3.279795 17 C 6.195073 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238440 9.915076 4.311584 5.640442 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593794 21 C 5.787720 3.382629 5.783005 4.211386 1.339997 22 C 1.711771 5.983404 10.096758 5.036588 5.778992 23 C 7.455128 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058021 5.102000 6.627945 25 C 6.977624 4.985258 6.169043 4.057948 2.083026 26 C 4.699344 8.692036 12.360454 6.455517 7.727474 27 C 4.960115 8.029099 10.981501 4.832888 6.760317 28 C 6.069808 9.960459 13.451354 7.375508 8.767230 29 C 6.275435 9.385631 12.190982 6.000426 7.924901 30 C 6.751811 10.277098 13.379023 7.184311 8.859864 31 C 8.175440 11.663962 14.630045 8.410148 10.109629 32 H 2.791834 2.402988 6.047847 3.294280 4.037422 33 H 3.250106 3.869022 7.398555 2.521120 2.072698 34 H 3.180976 2.292464 6.432269 3.337995 2.055081 35 H 4.379216 4.993506 6.931477 2.496352 5.172693 36 H 4.822950 3.996987 5.440116 3.071902 5.113216 37 H 3.908813 4.693910 7.047903 3.822058 5.900636 38 H 5.136296 4.527642 6.317093 0.971578 2.520605 39 H 6.388346 4.477896 4.487694 2.325495 3.902918 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294219 5.180873 2.587425 4.749119 5.421271 42 H 5.646095 2.967080 5.842506 4.860725 2.124471 43 H 2.444569 6.785601 11.052644 6.066252 6.574373 44 H 7.932432 5.979887 6.581455 4.657538 3.120478 45 H 4.431104 8.664125 12.603964 6.942971 7.931524 46 H 4.882444 7.410326 10.056508 3.923952 6.133585 47 H 6.770411 10.815443 14.444071 8.406144 9.655003 48 H 7.094786 9.861914 12.302530 6.169327 8.262923 6 7 8 9 10 6 N 0.000000 7 N 5.184395 0.000000 8 N 7.006191 2.252428 0.000000 9 N 7.585508 10.854491 12.937258 0.000000 10 C 3.196768 2.956976 4.400788 10.315133 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553933 2.418860 3.593681 10.379678 1.543397 13 C 4.630220 3.287090 4.147061 11.736178 1.526371 14 C 2.979527 5.374653 6.881584 10.003994 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074228 4.237975 12.852521 2.558660 17 C 5.430871 3.614864 4.528178 12.092968 2.539440 18 C 1.375147 6.044672 7.792483 6.845608 4.382221 19 C 6.820976 4.963672 4.701163 14.137761 3.846536 20 C 6.765932 4.582415 4.965895 13.439139 3.828558 21 C 6.060107 2.197218 1.319437 12.415072 3.519538 22 C 2.308266 6.444897 7.889258 7.756889 4.737821 23 C 7.342244 5.152161 5.027055 14.379162 4.311112 24 C 2.445947 6.802150 8.711620 5.379324 5.490858 25 C 6.489455 1.320549 1.351569 11.998623 4.057552 26 C 3.731689 7.951993 9.769123 4.820246 6.768389 27 C 2.814969 6.669909 8.763873 4.822621 5.558786 28 C 4.861302 8.836689 10.742505 3.501494 7.865927 29 C 4.196095 7.698681 9.833958 3.503585 6.848610 30 C 5.051787 8.727502 10.776714 2.586531 7.905580 31 C 6.444746 9.873987 11.947925 1.159155 9.223283 32 H 3.318410 4.921192 5.907134 10.901389 2.133739 33 H 2.985753 2.712144 4.198050 9.402922 2.148450 34 H 3.949853 3.294604 3.911755 10.982035 2.193796 35 H 2.718796 5.308816 7.079716 9.189174 2.805569 36 H 4.010094 5.448753 6.768456 10.944751 2.747875 37 H 3.225048 6.382737 7.832264 10.058252 3.485085 38 H 3.773024 2.024604 4.126103 9.661778 1.926788 39 H 5.186646 3.566816 4.905383 11.372573 2.703401 40 H 7.562743 5.763718 5.178326 14.988805 4.705344 41 H 7.497762 5.193960 5.610049 13.831179 4.698599 42 H 6.362294 3.221417 2.146823 12.977203 3.912262 43 H 3.347241 7.273910 8.612720 7.729489 5.746110 44 H 7.221936 2.096436 2.142938 12.241715 4.891883 45 H 4.092401 8.317071 9.970035 5.620680 7.051859 46 H 2.430335 5.958634 8.112957 5.641334 4.786959 47 H 5.825666 9.765946 11.604330 3.480340 8.839161 48 H 4.823142 7.873861 10.074310 3.484221 7.182995 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377663 5.854525 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868146 5.811503 20 C 4.706359 4.807469 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430305 5.995372 5.368442 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167177 6.493390 24 C 4.915481 5.510353 6.982245 5.285707 3.572123 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626776 8.271414 6.570693 4.715974 27 C 5.182513 5.790606 6.990110 5.292950 4.101858 28 C 7.329470 7.762118 9.367882 7.628170 5.958462 29 C 6.539927 7.059244 8.253761 6.554747 5.483567 30 C 7.503859 7.955967 9.365203 7.626023 6.284214 31 C 8.875242 9.282509 10.661057 8.923817 7.692957 32 H 1.090878 2.809426 2.625090 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194699 3.000954 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751080 6.231007 5.505672 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334629 6.780287 8.538398 6.894962 4.845078 46 H 4.522987 5.212767 6.146632 4.512182 3.689293 47 H 8.269175 8.652928 10.348889 8.608949 6.854174 48 H 6.998266 7.509616 8.502985 6.866327 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188441 6.811790 4.132504 4.810823 22 C 6.622632 7.216202 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707616 1.466548 9.219146 9.076529 25 C 4.522274 4.151362 7.325863 5.119925 4.784048 26 C 9.083248 9.060683 2.503737 10.444411 10.427694 27 C 8.064138 7.477995 2.472177 9.355009 8.845351 28 C 10.270697 10.044787 3.768999 11.622408 11.422490 29 C 9.377962 8.637875 3.748474 10.650243 9.992451 30 C 10.408273 9.860950 4.259104 11.721402 11.230585 31 C 11.749452 11.073399 5.686460 13.046640 12.431121 32 H 2.760819 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602459 5.440109 5.705746 34 H 2.947728 4.203392 4.621971 4.235533 5.205816 35 H 4.576346 3.790139 4.033837 5.595143 4.953745 36 H 3.408784 2.926057 5.315651 4.184058 3.783260 37 H 4.576540 4.561197 4.306011 5.529211 5.512100 38 H 3.955205 2.860593 4.879351 5.003838 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338367 4.694728 7.039701 4.004219 5.209374 43 H 7.534220 8.247876 2.209275 8.878387 9.507501 44 H 5.391287 4.667081 8.066020 5.860538 5.182449 45 H 9.207994 9.454524 2.733926 10.574686 10.798335 46 H 7.300187 6.520104 2.654665 8.544045 7.873874 47 H 11.200695 11.071991 4.642849 12.562483 12.449444 48 H 9.714046 8.717964 4.613319 10.928731 10.035600 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763760 8.794371 0.000000 24 C 7.858198 2.533826 9.730167 0.000000 25 C 2.084631 7.647183 5.213025 8.084686 0.000000 26 C 8.895704 3.025002 11.030072 1.398391 9.195964 27 C 8.066052 3.762967 9.672801 1.398286 7.950481 28 C 9.966177 4.404188 12.122374 2.416914 10.061404 29 C 9.230780 4.943139 10.896714 2.417045 8.932892 30 C 10.122780 5.206366 12.067114 2.792794 9.945881 31 C 11.372042 6.610484 13.330345 4.220170 11.050800 32 H 4.770405 4.224607 4.818667 5.677302 5.910397 33 H 3.242547 3.771768 6.090678 4.619524 3.878424 34 H 2.644511 4.386048 5.191175 5.900062 4.125571 35 H 6.310427 4.835701 5.722501 4.811634 6.487975 36 H 5.977265 5.788441 4.312077 6.337267 6.423218 37 H 6.866089 4.695512 5.916394 5.335340 7.509513 38 H 3.744337 5.583949 5.055366 5.570194 3.224898 39 H 4.676449 7.180691 3.364805 7.310547 4.233846 40 H 4.580508 8.491040 2.155722 9.946750 5.813576 41 H 5.645351 9.351515 2.135856 9.737066 5.297896 42 H 1.077179 6.805475 4.890352 8.200899 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430392 44 H 3.125130 8.496511 5.740724 8.695967 1.076922 45 H 9.011430 2.729077 11.279740 2.155586 9.531878 46 H 7.465867 4.019536 8.764751 2.137951 7.245532 47 H 10.812151 5.065278 13.112439 3.397099 10.965727 48 H 9.583951 5.880746 11.042274 3.397311 9.067756 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684654 4.935839 6.782465 6.166397 6.994907 34 H 6.905696 6.393448 8.135123 7.703956 8.492320 35 H 6.155310 4.567270 7.079532 5.745966 6.908930 36 H 7.641650 6.262159 8.679877 7.488447 8.617481 37 H 6.510021 5.477947 7.585307 6.716389 7.679766 38 H 6.878421 5.241756 7.733334 6.315571 7.492516 39 H 8.692008 6.902663 9.568025 7.970174 9.251656 40 H 11.115094 10.188875 12.341804 11.511525 12.528663 41 H 11.112969 9.373983 12.033267 10.441315 11.732306 42 H 9.172721 8.566276 10.323546 9.787203 10.608054 43 H 2.918231 4.306192 4.251123 5.305740 5.287653 44 H 9.810043 8.420338 10.573007 9.292791 10.339605 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310405 3.326628 0.000000 34 H 9.860028 2.569549 1.773748 0.000000 35 H 8.144492 3.051610 4.221810 4.677293 0.000000 36 H 9.885686 2.507717 4.711255 4.520811 1.771418 37 H 8.978002 2.481677 4.887657 4.824468 1.768631 38 H 8.661104 4.021567 2.530844 3.477143 3.441560 39 H 10.395784 4.260711 4.486808 4.652141 3.443780 40 H 13.880470 4.514212 6.118361 4.702370 6.481133 41 H 12.868364 5.748874 6.554734 6.208337 5.498380 42 H 11.904177 4.686795 3.636818 2.543240 6.701908 43 H 6.621749 5.159313 4.589511 5.146981 5.893663 44 H 11.355638 6.844795 4.764701 5.173443 7.097978 45 H 4.571688 6.838857 5.868003 6.893412 6.637270 46 H 4.588434 5.533689 4.471846 5.918476 3.687660 47 H 2.665327 8.940388 7.657958 8.959206 8.104040 48 H 2.666965 8.006618 6.669989 8.255178 5.947842 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030779 4.588936 2.400735 0.000000 40 H 5.012723 6.203715 5.973800 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213061 6.990959 4.555219 5.339191 4.216687 43 H 6.831244 5.669365 6.558946 8.232596 9.327575 44 H 7.099285 8.264029 3.743433 4.593964 6.582526 45 H 7.975073 6.751372 7.385596 9.197418 11.158008 46 H 5.407601 4.834105 4.361585 5.890328 9.428244 47 H 9.673617 8.510769 8.750575 10.620951 13.245278 48 H 7.710658 7.101384 6.423428 7.945957 11.846197 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.390224 7.451962 0.000000 44 H 5.497809 4.153381 9.283164 0.000000 45 H 11.556149 9.167828 2.260232 10.223838 0.000000 46 H 8.356570 8.027140 4.769048 7.687982 4.279918 47 H 13.081593 11.124404 4.703256 11.485178 2.451355 48 H 10.378810 10.227698 6.322889 9.316585 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470241541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071922263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1508 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 -0.000003520 -0.000002094 2 9 0.000000199 -0.000003805 -0.000001382 3 9 0.000000376 -0.000000417 -0.000001579 4 8 -0.000000100 0.000001496 0.000000534 5 7 -0.000000669 -0.000001996 0.000002779 6 7 0.000000373 0.000000202 -0.000001253 7 7 -0.000001043 -0.000000234 0.000004030 8 7 -0.000001340 -0.000002387 0.000004799 9 7 -0.000000217 0.000005683 0.000001772 10 6 0.000000056 -0.000000365 -0.000000222 11 6 0.000000532 -0.000000713 -0.000002095 12 6 -0.000000406 -0.000001964 0.000001226 13 6 0.000000119 -0.000000406 -0.000000566 14 6 0.000000915 0.000001052 -0.000003432 15 6 0.000000362 -0.000001064 -0.000001796 16 6 0.000000233 -0.000002097 -0.000001100 17 6 0.000000126 0.000001319 -0.000000384 18 6 0.000000306 -0.000000570 -0.000001015 19 6 0.000000303 -0.000002152 -0.000001483 20 6 0.000000231 0.000001344 -0.000000696 21 6 -0.000001035 -0.000003248 0.000003468 22 6 0.000000280 -0.000002503 -0.000001501 23 6 0.000000323 -0.000000394 -0.000001263 24 6 0.000000094 0.000000727 -0.000000462 25 6 -0.000001408 -0.000000757 0.000005202 26 6 0.000000098 0.000000082 -0.000000403 27 6 0.000000093 0.000002710 0.000000081 28 6 0.000000006 0.000001344 0.000000163 29 6 -0.000000016 0.000003982 0.000000648 30 6 -0.000000049 0.000003292 0.000000729 31 6 -0.000000202 0.000004598 0.000001304 32 1 0.000000643 -0.000002029 -0.000002796 33 1 -0.000000513 -0.000001724 0.000001718 34 1 -0.000000298 -0.000003478 0.000000640 35 1 0.000000817 0.000002368 -0.000002816 36 1 0.000000988 0.000001360 -0.000003691 37 1 0.000001265 0.000000759 -0.000004829 38 1 -0.000000417 0.000001495 0.000001877 39 1 0.000000084 0.000002659 0.000000064 40 1 0.000000354 -0.000003511 -0.000001905 41 1 0.000000238 0.000002675 -0.000000523 42 1 -0.000000925 -0.000004723 0.000002878 43 1 0.000000214 -0.000003506 -0.000001371 44 1 -0.000001578 0.000000320 0.000006264 45 1 0.000000149 -0.000001427 -0.000000780 46 1 0.000000121 0.000003211 -0.000000007 47 1 -0.000000041 0.000000821 0.000000244 48 1 -0.000000064 0.000005495 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= 1.50D-11 DEPred=-3.07D-11 R=-4.89D-01 Trust test=-4.89D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00139 0.00235 0.00355 0.00396 0.00599 Eigenvalues --- 0.00779 0.00965 0.01397 0.01415 0.01587 Eigenvalues --- 0.01850 0.01911 0.01929 0.02105 0.02119 Eigenvalues --- 0.02179 0.02187 0.02207 0.02225 0.02227 Eigenvalues --- 0.02232 0.02253 0.02255 0.02266 0.02280 Eigenvalues --- 0.02294 0.02317 0.02322 0.02331 0.02452 Eigenvalues --- 0.02498 0.02547 0.02605 0.03132 0.04068 Eigenvalues --- 0.04884 0.05120 0.05255 0.05565 0.05681 Eigenvalues --- 0.05778 0.06004 0.06283 0.06531 0.06893 Eigenvalues --- 0.07590 0.08128 0.08509 0.09208 0.12853 Eigenvalues --- 0.15092 0.15277 0.15722 0.15968 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16022 0.16093 0.16187 0.16900 0.17312 Eigenvalues --- 0.18594 0.19307 0.20121 0.22075 0.22359 Eigenvalues --- 0.22472 0.22808 0.23528 0.23907 0.24174 Eigenvalues --- 0.24667 0.24870 0.24907 0.25010 0.25118 Eigenvalues --- 0.25349 0.25504 0.25825 0.26229 0.27596 Eigenvalues --- 0.28921 0.29335 0.30113 0.31765 0.32533 Eigenvalues --- 0.33148 0.33314 0.33659 0.34600 0.34972 Eigenvalues --- 0.34988 0.35021 0.35256 0.35672 0.35895 Eigenvalues --- 0.35933 0.35959 0.36016 0.36054 0.36093 Eigenvalues --- 0.36144 0.36265 0.36429 0.36531 0.36618 Eigenvalues --- 0.38513 0.40604 0.41827 0.42382 0.42915 Eigenvalues --- 0.43789 0.44435 0.45328 0.45933 0.46668 Eigenvalues --- 0.47237 0.47641 0.47993 0.48287 0.48419 Eigenvalues --- 0.48839 0.49158 0.50054 0.52422 0.52751 Eigenvalues --- 0.53720 0.54675 0.55725 0.56799 0.61033 Eigenvalues --- 0.64569 0.66026 1.28669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.31519131D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81318 0.18682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00545 D2 -3.12734 -0.00000 -0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17690 -0.00000 -0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 0.00000 0.00000 -0.00000 -0.00000 -0.89617 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 -0.00000 0.00000 1.85361 D64 -1.27817 0.00000 0.00000 -0.00000 0.00000 -1.27817 D65 -2.27088 0.00000 0.00000 -0.00000 0.00000 -2.27087 D66 0.88053 -0.00000 0.00000 -0.00000 0.00000 0.88053 D67 -0.17794 0.00000 0.00000 -0.00000 0.00000 -0.17794 D68 2.97347 -0.00000 0.00000 -0.00000 0.00000 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03715 0.00000 0.00001 0.00000 0.00001 -3.03715 D90 0.10464 0.00000 0.00001 0.00000 0.00001 0.10465 D91 0.11000 0.00000 0.00001 0.00000 0.00001 0.11001 D92 -3.03139 0.00000 0.00001 0.00000 0.00001 -3.03138 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13107 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.533118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589747 2.604818 2 9 0 -3.553210 -0.922567 1.742790 3 9 0 -6.929474 -0.949137 -1.488802 4 8 0 -0.781923 0.296160 -1.225500 5 7 0 -2.162952 1.985912 0.796585 6 7 0 1.557646 -1.052121 0.242968 7 7 0 -1.952304 2.722394 -0.314907 8 7 0 -3.769990 3.465094 0.788652 9 7 0 8.637549 0.813733 -1.740335 10 6 0 -1.499927 -0.193397 -0.121944 11 6 0 -0.867511 -1.557397 0.270766 12 6 0 -1.362001 0.809634 1.042950 13 6 0 -2.968105 -0.399167 -0.485151 14 6 0 -0.773083 -2.484156 -0.937947 15 6 0 0.486261 -1.378418 0.890782 16 6 0 -3.928669 -0.756600 0.453171 17 6 0 -3.409645 -0.235988 -1.795241 18 6 0 2.649077 -0.943741 1.072463 19 6 0 -5.261914 -0.947322 0.151720 20 6 0 -4.738706 -0.418104 -2.151150 21 6 0 -3.256391 2.432421 1.429523 22 6 0 2.388543 -1.197908 2.391560 23 6 0 -5.642529 -0.770698 -1.166579 24 6 0 3.943389 -0.573156 0.490924 25 6 0 -2.940953 3.596730 -0.270644 26 6 0 5.117475 -0.564242 1.250489 27 6 0 4.009599 -0.218056 -0.859899 28 6 0 6.324767 -0.207244 0.682288 29 6 0 5.212675 0.139744 -1.438530 30 6 0 6.379291 0.147883 -0.669327 31 6 0 7.625289 0.515456 -1.260751 32 1 0 -1.527383 -1.994836 1.021255 33 1 0 -0.315918 1.101862 1.117518 34 1 0 -1.683419 0.381069 1.987335 35 1 0 -0.090135 -2.060897 -1.669894 36 1 0 -1.751069 -2.613717 -1.398579 37 1 0 -0.399902 -3.460457 -0.633877 38 1 0 -1.005496 1.237534 -1.313788 39 1 0 -2.679809 0.034300 -2.543599 40 1 0 -5.973247 -1.219406 0.915829 41 1 0 -5.075240 -0.290697 -3.168993 42 1 0 -3.627178 1.983690 2.335875 43 1 0 3.062511 -1.175404 3.230308 44 1 0 -3.059308 4.354089 -1.027057 45 1 0 5.093034 -0.845702 2.293861 46 1 0 3.100939 -0.226624 -1.443250 47 1 0 7.228199 -0.204277 1.274653 48 1 0 5.256816 0.414291 -2.482555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945558 3.359668 6.046258 2.975118 0.000000 6 N 2.557851 5.327955 8.662612 3.073735 4.835182 7 N 5.860541 4.481379 6.295267 2.843516 1.349886 8 N 7.010932 4.495435 5.886813 4.798697 2.184174 9 N 9.332348 12.796933 15.668541 9.447719 11.156199 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809159 12 C 3.549333 2.879530 6.363945 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824839 14 C 3.953259 4.165815 6.368742 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981804 4.283213 16 C 5.204053 1.353377 3.579548 3.718635 3.279796 17 C 6.195074 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238441 9.915077 4.311583 5.640443 19 C 6.511873 2.334905 2.339247 4.849051 4.315469 20 C 7.345991 4.101542 2.349503 4.125909 4.593794 21 C 5.787725 3.382629 5.783001 4.211384 1.339997 22 C 1.711771 5.983406 10.096759 5.036588 5.778993 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058020 5.101999 6.627945 25 C 6.977627 4.985260 6.169045 4.057946 2.083026 26 C 4.699344 8.692038 12.360454 6.455518 7.727478 27 C 4.960115 8.029097 10.981499 4.832884 6.760310 28 C 6.069808 9.960460 13.451354 7.375508 8.767232 29 C 6.275435 9.385629 12.190979 6.000421 7.924894 30 C 6.751811 10.277098 13.379021 7.184309 8.859862 31 C 8.175440 11.663962 14.630043 8.410146 10.109625 32 H 2.791834 2.402988 6.047848 3.294280 4.037422 33 H 3.250108 3.869022 7.398555 2.521121 2.072698 34 H 3.180980 2.292463 6.432268 3.337995 2.055081 35 H 4.379215 4.993505 6.931476 2.496352 5.172693 36 H 4.822950 3.996986 5.440115 3.071902 5.113216 37 H 3.908812 4.693909 7.047903 3.822059 5.900636 38 H 5.136297 4.527642 6.317093 0.971578 2.520604 39 H 6.388347 4.477896 4.487694 2.325495 3.902917 40 H 6.928409 2.574599 2.601858 5.816534 4.980626 41 H 8.294220 5.180873 2.587425 4.749119 5.421271 42 H 5.646102 2.967078 5.842499 4.860722 2.124471 43 H 2.444569 6.785603 11.052645 6.066252 6.574374 44 H 7.932434 5.979890 6.581458 4.657536 3.120478 45 H 4.431104 8.664129 12.603965 6.942973 7.931532 46 H 4.882443 7.410323 10.056504 3.923944 6.133573 47 H 6.770412 10.815446 14.444072 8.406144 9.655008 48 H 7.094786 9.861911 12.302526 6.169321 8.262911 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006191 2.252428 0.000000 9 N 7.585507 10.854483 12.937253 0.000000 10 C 3.196768 2.956977 4.400787 10.315131 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553933 2.418860 3.593681 10.379677 1.543397 13 C 4.630220 3.287092 4.147059 11.736176 1.526371 14 C 2.979528 5.374654 6.881582 10.003994 2.538059 15 C 1.293832 4.921071 6.448699 8.841482 2.524844 16 C 5.498288 4.074231 4.237974 12.852519 2.558660 17 C 5.430870 3.614866 4.528174 12.092965 2.539440 18 C 1.375147 6.044671 7.792483 6.845607 4.382221 19 C 6.820976 4.963675 4.701162 14.137760 3.846536 20 C 6.765931 4.582418 4.965891 13.439136 3.828558 21 C 6.060107 2.197218 1.319437 12.415070 3.519536 22 C 2.308266 6.444896 7.889261 7.756889 4.737821 23 C 7.342243 5.152164 5.027053 14.379160 4.311112 24 C 2.445947 6.802147 8.711620 5.379323 5.490857 25 C 6.489454 1.320549 1.351569 11.998616 4.057552 26 C 3.731689 7.951994 9.769129 4.820246 6.768390 27 C 2.814969 6.669898 8.763865 4.822621 5.558783 28 C 4.861302 8.836689 10.742509 3.501494 7.865927 29 C 4.196095 7.698670 9.833950 3.503585 6.848606 30 C 5.051786 8.727496 10.776711 2.586531 7.905579 31 C 6.444746 9.873980 11.947921 1.159155 9.223282 32 H 3.318410 4.921193 5.907134 10.901389 2.133739 33 H 2.985753 2.712143 4.198051 9.402920 2.148450 34 H 3.949855 3.294604 3.911755 10.982035 2.193796 35 H 2.718796 5.308817 7.079715 9.189175 2.805569 36 H 4.010094 5.448754 6.768454 10.944752 2.747875 37 H 3.225049 6.382738 7.832263 10.058254 3.485085 38 H 3.773023 2.024603 4.126101 9.661773 1.926789 39 H 5.186646 3.566817 4.905379 11.372570 2.703401 40 H 7.562743 5.763722 5.178326 14.988803 4.705344 41 H 7.497761 5.193963 5.610044 13.831175 4.698599 42 H 6.362296 3.221417 2.146823 12.977203 3.912260 43 H 3.347241 7.273909 8.612722 7.729489 5.746110 44 H 7.221934 2.096436 2.142938 12.241705 4.891883 45 H 4.092400 8.317077 9.970046 5.620680 7.051862 46 H 2.430335 5.958618 8.112943 5.641334 4.786954 47 H 5.825666 9.765948 11.604338 3.480340 8.839162 48 H 4.823142 7.873846 10.074296 3.484221 7.182990 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857121 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377664 5.854525 4.257441 2.213533 19 C 4.438146 4.369268 2.442874 4.868145 5.811503 20 C 4.706359 4.807469 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368443 22 C 3.902421 4.462685 6.132466 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493390 24 C 4.915481 5.510354 6.982245 5.285707 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626780 8.271415 6.570691 4.715974 27 C 5.182513 5.790602 6.990107 5.292953 4.101858 28 C 7.329469 7.762120 9.367882 7.628169 5.958462 29 C 6.539927 7.059239 8.253758 6.554749 5.483567 30 C 7.503859 7.955966 9.365201 7.626024 6.284213 31 C 8.875242 9.282508 10.661055 8.923818 7.692956 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158541 2.616618 34 H 2.714768 1.085744 2.893505 4.194699 3.000956 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421654 2.686496 3.747833 3.732114 39 H 3.706559 3.898859 2.123257 3.543494 4.880036 40 H 5.157410 5.039520 3.415613 5.663725 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751076 6.231004 5.505674 43 H 4.934560 5.319889 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007910 45 H 6.334629 6.780295 8.538400 6.894958 4.845078 46 H 4.522987 5.212759 6.146627 4.512187 3.689293 47 H 8.269175 8.652932 10.348890 8.608947 6.854174 48 H 6.998266 7.509609 8.502980 6.866331 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188437 6.811792 4.132501 4.810819 22 C 6.622633 7.216202 1.368392 7.975536 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707615 1.466548 9.219146 9.076528 25 C 4.522275 4.151361 7.325862 5.119927 4.784048 26 C 9.083250 9.060684 2.503737 10.444412 10.427694 27 C 8.064135 7.477992 2.472177 9.355007 8.845348 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377960 8.637871 3.748474 10.650240 9.992447 30 C 10.408272 9.860948 4.259104 11.721401 11.230582 31 C 11.749451 11.073396 5.686460 13.046639 12.431118 32 H 2.760819 3.816950 4.306999 3.974934 4.781509 33 H 4.116698 4.454790 3.602460 5.440109 5.705746 34 H 2.947727 4.203391 4.621973 4.235532 5.205815 35 H 4.576345 3.790138 4.033837 5.595143 4.953744 36 H 3.408783 2.926057 5.315651 4.184057 3.783260 37 H 4.576539 4.561197 4.306011 5.529211 5.512100 38 H 3.955206 2.860593 4.879350 5.003838 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338362 4.694722 7.039704 4.004213 5.209367 43 H 7.534221 8.247876 2.209274 8.878388 9.507501 44 H 5.391290 4.667081 8.066018 5.860541 5.182450 45 H 9.207997 9.454526 2.733926 10.574689 10.798337 46 H 7.300183 6.520099 2.654665 8.544041 7.873869 47 H 11.200696 11.071991 4.642849 12.562484 12.449444 48 H 9.714042 8.717959 4.613318 10.928727 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858199 2.533826 9.730167 0.000000 25 C 2.084631 7.647183 5.213026 8.084683 0.000000 26 C 8.895711 3.025002 11.030073 1.398391 9.195966 27 C 8.066046 3.762966 9.672799 1.398285 7.950471 28 C 9.966182 4.404188 12.122374 2.416914 10.061405 29 C 9.230773 4.943138 10.896711 2.417045 8.932881 30 C 10.122779 5.206366 12.067112 2.792794 9.945875 31 C 11.372040 6.610484 13.330343 4.220170 11.050793 32 H 4.770405 4.224607 4.818667 5.677302 5.910397 33 H 3.242548 3.771768 6.090678 4.619524 3.878423 34 H 2.644511 4.386051 5.191174 5.900064 4.125571 35 H 6.310426 4.835701 5.722501 4.811634 6.487974 36 H 5.977263 5.788441 4.312076 6.337267 6.423217 37 H 6.866088 4.695511 5.916393 5.335340 7.509512 38 H 3.744335 5.583948 5.055367 5.570192 3.224896 39 H 4.676445 7.180691 3.364805 7.310546 4.233843 40 H 4.580506 8.491041 2.155722 9.946750 5.813578 41 H 5.645346 9.351515 2.135856 9.737065 5.297895 42 H 1.077179 6.805481 4.890345 8.200901 3.141137 43 H 7.495849 1.076215 9.760846 2.939877 8.430393 44 H 3.125130 8.496510 5.740726 8.695963 1.076922 45 H 9.011441 2.729078 11.279742 2.155586 9.531886 46 H 7.465855 4.019536 8.764747 2.137951 7.245516 47 H 10.812159 5.065279 13.112440 3.397099 10.965731 48 H 9.583940 5.880746 11.042269 3.397311 9.067739 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684658 4.935834 6.782468 6.166392 6.994906 34 H 6.905701 6.393445 8.135127 7.703953 8.492321 35 H 6.155307 4.567272 7.079531 5.745968 6.908930 36 H 7.641648 6.262161 8.679875 7.488449 8.617481 37 H 6.510018 5.477951 7.585305 6.716393 7.679768 38 H 6.878421 5.241749 7.733334 6.315564 7.492512 39 H 8.692007 6.902660 9.568024 7.970169 9.251653 40 H 11.115095 10.188873 12.341805 11.511522 12.528663 41 H 11.112969 9.373979 12.033266 10.441311 11.732304 42 H 9.172730 8.566272 10.323553 9.787199 10.608055 43 H 2.918232 4.306192 4.251123 5.305739 5.287653 44 H 9.810044 8.420326 10.573007 9.292777 10.339597 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310403 3.326628 0.000000 34 H 9.860029 2.569549 1.773748 0.000000 35 H 8.144492 3.051610 4.221811 4.677294 0.000000 36 H 9.885687 2.507717 4.711255 4.520811 1.771418 37 H 8.978003 2.481677 4.887657 4.824468 1.768631 38 H 8.661100 4.021567 2.530844 3.477143 3.441561 39 H 10.395780 4.260712 4.486808 4.652140 3.443780 40 H 13.880469 4.514213 6.118360 4.702369 6.481132 41 H 12.868360 5.748874 6.554734 6.208336 5.498380 42 H 11.904177 4.686794 3.636819 2.543241 6.701906 43 H 6.621749 5.159313 4.589511 5.146984 5.893663 44 H 11.355629 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838856 5.868011 6.893420 6.637266 46 H 4.588434 5.533690 4.471836 5.918470 3.687666 47 H 2.665328 8.940387 7.657963 8.959212 8.104037 48 H 2.666965 8.006618 6.669981 8.255173 5.947845 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030780 4.588937 2.400736 0.000000 40 H 5.012721 6.203714 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213058 6.990957 4.555217 5.339185 4.216681 43 H 6.831244 5.669365 6.558945 8.232596 9.327576 44 H 7.099284 8.264028 3.743431 4.593963 6.582530 45 H 7.975069 6.751366 7.385599 9.197419 11.158011 46 H 5.407605 4.834113 4.361574 5.890322 9.428241 47 H 9.673615 8.510765 8.750576 10.620951 13.245279 48 H 7.710661 7.101391 6.423418 7.945951 11.846194 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390224 7.451968 0.000000 44 H 5.497809 4.153381 9.283163 0.000000 45 H 11.556150 9.167842 2.260234 10.223845 0.000000 46 H 8.356566 8.027131 4.769047 7.687964 4.279918 47 H 13.081593 11.124414 4.703257 11.485180 2.451355 48 H 10.378805 10.227689 6.322888 9.316566 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470660723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072341434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1508 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 929. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000003361 -0.000002054 2 9 0.000000205 -0.000003808 -0.000001374 3 9 0.000000397 -0.000000415 -0.000001569 4 8 -0.000000062 0.000001437 0.000000550 5 7 -0.000000750 -0.000001929 0.000002882 6 7 0.000000334 0.000000278 -0.000001263 7 7 -0.000001094 -0.000000347 0.000003935 8 7 -0.000001377 -0.000002541 0.000004850 9 7 -0.000000272 0.000005656 0.000001783 10 6 0.000000036 -0.000000381 -0.000000210 11 6 0.000000516 -0.000000710 -0.000002131 12 6 -0.000000398 -0.000001981 0.000001263 13 6 0.000000123 -0.000000401 -0.000000572 14 6 0.000000920 0.000001056 -0.000003453 15 6 0.000000453 -0.000001187 -0.000001819 16 6 0.000000211 -0.000002109 -0.000001127 17 6 0.000000139 0.000001320 -0.000000368 18 6 0.000000229 -0.000000530 -0.000001064 19 6 0.000000323 -0.000002152 -0.000001473 20 6 0.000000231 0.000001342 -0.000000691 21 6 -0.000000989 -0.000003263 0.000003506 22 6 0.000000302 -0.000002633 -0.000001464 23 6 0.000000284 -0.000000399 -0.000001269 24 6 0.000000137 0.000000753 -0.000000447 25 6 -0.000001322 -0.000000600 0.000005226 26 6 0.000000063 0.000000087 -0.000000382 27 6 0.000000066 0.000002689 0.000000066 28 6 -0.000000009 0.000001329 0.000000299 29 6 -0.000000107 0.000003956 0.000000585 30 6 -0.000000101 0.000003292 0.000000712 31 6 0.000000008 0.000004659 0.000001239 32 1 0.000000626 -0.000002014 -0.000002788 33 1 -0.000000509 -0.000001714 0.000001716 34 1 -0.000000278 -0.000003480 0.000000606 35 1 0.000000810 0.000002363 -0.000002812 36 1 0.000000998 0.000001362 -0.000003682 37 1 0.000001268 0.000000764 -0.000004828 38 1 -0.000000424 0.000001516 0.000001885 39 1 0.000000081 0.000002657 0.000000066 40 1 0.000000355 -0.000003511 -0.000001913 41 1 0.000000232 0.000002678 -0.000000535 42 1 -0.000000890 -0.000004676 0.000002803 43 1 0.000000221 -0.000003519 -0.000001368 44 1 -0.000001584 0.000000346 0.000006226 45 1 0.000000152 -0.000001404 -0.000000791 46 1 0.000000134 0.000003197 -0.000000006 47 1 -0.000000010 0.000000843 0.000000251 48 1 -0.000000045 0.000005482 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000026 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= -9.09D-12 DEPred=-1.53D-12 R= 5.93D+00 Trust test= 5.93D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00135 0.00242 0.00333 0.00400 0.00605 Eigenvalues --- 0.00775 0.00953 0.01401 0.01417 0.01589 Eigenvalues --- 0.01849 0.01909 0.01925 0.02105 0.02119 Eigenvalues --- 0.02179 0.02187 0.02209 0.02224 0.02228 Eigenvalues --- 0.02232 0.02251 0.02255 0.02266 0.02281 Eigenvalues --- 0.02294 0.02317 0.02321 0.02331 0.02451 Eigenvalues --- 0.02493 0.02542 0.02609 0.03144 0.04094 Eigenvalues --- 0.04894 0.05126 0.05263 0.05562 0.05681 Eigenvalues --- 0.05778 0.06001 0.06271 0.06598 0.06889 Eigenvalues --- 0.07603 0.08206 0.08514 0.09186 0.12942 Eigenvalues --- 0.15027 0.15360 0.15720 0.15968 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16022 0.16092 0.16195 0.16924 0.17305 Eigenvalues --- 0.18627 0.19236 0.20098 0.22080 0.22415 Eigenvalues --- 0.22540 0.22797 0.23522 0.23917 0.24184 Eigenvalues --- 0.24655 0.24846 0.24911 0.25015 0.25123 Eigenvalues --- 0.25351 0.25488 0.25832 0.26241 0.27540 Eigenvalues --- 0.28967 0.29341 0.30110 0.31777 0.32560 Eigenvalues --- 0.33082 0.33291 0.33745 0.34594 0.34972 Eigenvalues --- 0.34987 0.35022 0.35259 0.35693 0.35901 Eigenvalues --- 0.35934 0.35968 0.36026 0.36057 0.36095 Eigenvalues --- 0.36145 0.36264 0.36425 0.36535 0.36613 Eigenvalues --- 0.38524 0.40499 0.41847 0.42377 0.42921 Eigenvalues --- 0.43833 0.44557 0.45318 0.45905 0.46688 Eigenvalues --- 0.47236 0.47591 0.47986 0.48297 0.48425 Eigenvalues --- 0.48810 0.49080 0.50061 0.52468 0.52760 Eigenvalues --- 0.53730 0.54664 0.55734 0.56922 0.61082 Eigenvalues --- 0.64598 0.66041 1.28680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.25530951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35420395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88053 0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 0.00000 0.00000 -0.00001 -0.00001 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00005 -0.00005 -3.03720 D90 0.10465 -0.00000 0.00000 -0.00005 -0.00005 0.10459 D91 0.11001 -0.00000 0.00000 -0.00006 -0.00006 0.10996 D92 -3.03138 -0.00000 0.00000 -0.00006 -0.00006 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.078144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589724 2.604813 2 9 0 -3.553213 -0.922592 1.742780 3 9 0 -6.929470 -0.949140 -1.488820 4 8 0 -0.781925 0.296182 -1.225490 5 7 0 -2.162970 1.985908 0.796607 6 7 0 1.557651 -1.052116 0.242961 7 7 0 -1.952324 2.722401 -0.314878 8 7 0 -3.770014 3.465085 0.788687 9 7 0 8.637570 0.813681 -1.740345 10 6 0 -1.499930 -0.193388 -0.121941 11 6 0 -0.867507 -1.557389 0.270759 12 6 0 -1.362013 0.809633 1.042964 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773076 -2.484138 -0.937962 15 6 0 0.486264 -1.378409 0.890775 16 6 0 -3.928670 -0.756612 0.453162 17 6 0 -3.409644 -0.235969 -1.795243 18 6 0 2.649080 -0.943730 1.072457 19 6 0 -5.261913 -0.947337 0.151706 20 6 0 -4.738703 -0.418088 -2.151156 21 6 0 -3.256411 2.432408 1.429549 22 6 0 2.388544 -1.197889 2.391555 23 6 0 -5.642526 -0.770699 -1.166591 24 6 0 3.943394 -0.573155 0.490918 25 6 0 -2.940976 3.596734 -0.270607 26 6 0 5.117468 -0.564178 1.250502 27 6 0 4.009621 -0.218129 -0.859923 28 6 0 6.324764 -0.207193 0.682300 29 6 0 5.212701 0.139656 -1.438556 30 6 0 6.379304 0.147857 -0.669335 31 6 0 7.625306 0.515415 -1.260761 32 1 0 -1.527376 -1.994837 1.021244 33 1 0 -0.315933 1.101866 1.117538 34 1 0 -1.683433 0.381057 1.987343 35 1 0 -0.090132 -2.060869 -1.669907 36 1 0 -1.751062 -2.613701 -1.398593 37 1 0 -0.399889 -3.460439 -0.633901 38 1 0 -1.005501 1.237556 -1.313769 39 1 0 -2.679808 0.034332 -2.543596 40 1 0 -5.973246 -1.219435 0.915810 41 1 0 -5.075236 -0.290669 -3.168998 42 1 0 -3.627196 1.983668 2.335897 43 1 0 3.062510 -1.175386 3.230305 44 1 0 -3.059333 4.354100 -1.027013 45 1 0 5.093016 -0.845573 2.293891 46 1 0 3.100971 -0.226744 -1.443289 47 1 0 7.228186 -0.204175 1.274680 48 1 0 5.256854 0.414144 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531196 4.239820 6.277936 0.000000 5 N 4.945539 3.359672 6.046255 2.975119 0.000000 6 N 2.557851 5.327960 8.662614 3.073739 4.835197 7 N 5.860521 4.481381 6.295262 2.843516 1.349886 8 N 7.010913 4.495443 5.886814 4.798700 2.184174 9 N 9.332349 12.796952 15.668552 9.447738 11.156249 10 C 3.792624 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549315 2.879531 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953267 4.165809 6.368740 2.795162 4.992178 15 C 1.744968 4.153439 7.799991 2.981801 4.283216 16 C 5.204049 1.353377 3.579548 3.718636 3.279797 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238447 9.915079 4.311582 5.640452 19 C 6.511871 2.334905 2.339247 4.849052 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787706 3.382637 5.783001 4.211386 1.339997 22 C 1.711771 5.983407 10.096760 5.036580 5.778988 23 C 7.455128 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608442 11.058024 5.102004 6.627966 25 C 6.977607 4.985265 6.169043 4.057948 2.083026 26 C 4.699343 8.692037 12.360453 6.455509 7.727467 27 C 4.960117 8.029121 10.981511 4.832915 6.760381 28 C 6.069808 9.960464 13.451355 7.375505 8.767234 29 C 6.275437 9.385654 12.190993 6.000453 7.924968 30 C 6.751812 10.277113 13.379029 7.184324 8.859902 31 C 8.175441 11.663979 14.630052 8.410163 10.109672 32 H 2.791835 2.402985 6.047852 3.294280 4.037421 33 H 3.250085 3.869023 7.398554 2.521121 2.072697 34 H 3.180966 2.292464 6.432265 3.337996 2.055081 35 H 4.379222 4.993499 6.931470 2.496353 5.172693 36 H 4.822955 3.996976 5.440111 3.071907 5.113215 37 H 3.908826 4.693903 7.047903 3.822059 5.900636 38 H 5.136280 4.527644 6.317095 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325496 3.902912 40 H 6.928408 2.574598 2.601859 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749120 5.421265 42 H 5.646085 2.967088 5.842502 4.860725 2.124471 43 H 2.444568 6.785604 11.052646 6.066243 6.574368 44 H 7.932414 5.979895 6.581457 4.657539 3.120478 45 H 4.431103 8.664117 12.603959 6.942951 7.931486 46 H 4.882447 7.410358 10.056524 3.923999 6.133681 47 H 6.770410 10.815443 14.444069 8.406134 9.654990 48 H 7.094788 9.861944 12.302545 6.169367 8.263014 6 7 8 9 10 6 N 0.000000 7 N 5.184408 0.000000 8 N 7.006206 2.252428 0.000000 9 N 7.585509 10.854539 12.937313 0.000000 10 C 3.196775 2.956977 4.400789 10.315150 0.000000 11 C 2.477391 4.453807 5.823919 10.000650 1.553920 12 C 3.553949 2.418860 3.593682 10.379715 1.543397 13 C 4.630224 3.287090 4.147063 11.736192 1.526371 14 C 2.979523 5.374654 6.881584 10.003983 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498293 4.074231 4.237980 12.852535 2.558660 17 C 5.430873 3.614860 4.528174 12.092978 2.539441 18 C 1.375147 6.044679 7.792493 6.845608 4.382224 19 C 6.820979 4.963674 4.701167 14.137774 3.846536 20 C 6.765934 4.582411 4.965890 13.439147 3.828558 21 C 6.060123 2.197217 1.319437 12.415123 3.519539 22 C 2.308266 6.444889 7.889254 7.756890 4.737817 23 C 7.342246 5.152160 5.027055 14.379172 4.311112 24 C 2.445947 6.802168 8.711642 5.379324 5.490865 25 C 6.489469 1.320549 1.351569 11.998677 4.057554 26 C 3.731691 7.951980 9.769113 4.820246 6.768386 27 C 2.814968 6.669976 8.763943 4.822622 5.558811 28 C 4.861304 8.836689 10.742508 3.501495 7.865928 29 C 4.196094 7.698753 9.834035 3.503586 6.848635 30 C 5.051787 8.727540 10.776756 2.586532 7.905594 31 C 6.444747 9.874031 11.947975 1.159155 9.223299 32 H 3.318409 4.921193 5.907135 10.901388 2.133739 33 H 2.985773 2.712144 4.198050 9.402965 2.148451 34 H 3.949870 3.294604 3.911755 10.982072 2.193796 35 H 2.718793 5.308817 7.079716 9.189166 2.805569 36 H 4.010091 5.448755 6.768456 10.944743 2.747876 37 H 3.225038 6.382738 7.832265 10.058229 3.485085 38 H 3.773030 2.024604 4.126104 9.661804 1.926789 39 H 5.186649 3.566810 4.905377 11.372582 2.703402 40 H 7.562747 5.763721 5.178332 14.988818 4.705343 41 H 7.497763 5.193955 5.610041 13.831185 4.698599 42 H 6.362311 3.221417 2.146823 12.977253 3.912263 43 H 3.347241 7.273901 8.612714 7.729491 5.746106 44 H 7.221948 2.096436 2.142938 12.241770 4.891885 45 H 4.092405 8.317027 9.969990 5.620680 7.051845 46 H 2.430332 5.958738 8.113060 5.641334 4.786999 47 H 5.825669 9.765926 11.604312 3.480340 8.839156 48 H 4.823140 7.873964 10.074417 3.484222 7.183030 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377673 5.854527 4.257440 2.213533 19 C 4.438146 4.369268 2.442874 4.868140 5.811505 20 C 4.706361 4.807466 2.431242 4.633206 6.121752 21 C 4.792508 2.524201 3.430305 5.995372 5.368446 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069750 2.784765 5.167174 6.493392 24 C 4.915482 5.510373 6.982251 5.285702 3.572124 25 C 5.581875 3.462156 4.001744 6.490159 6.151978 26 C 6.145429 6.626772 8.271411 6.570703 4.715976 27 C 5.182513 5.790659 6.990129 5.292927 4.101858 28 C 7.329472 7.762123 9.367883 7.628175 5.958463 29 C 6.539927 7.059297 8.253781 6.554724 5.483567 30 C 7.503860 7.955998 9.365214 7.626015 6.284215 31 C 8.875244 9.282544 10.661070 8.923808 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893504 4.194699 3.000960 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732110 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157410 5.039519 3.415613 5.663719 6.461515 41 H 5.580456 5.721827 3.413911 5.319531 6.971027 42 H 4.941635 2.860260 3.751080 6.231006 5.505678 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784917 7.210852 7.007911 45 H 6.334634 6.780260 8.538387 6.894984 4.845081 46 H 4.522985 5.212845 6.146662 4.512142 3.689292 47 H 8.269178 8.652920 10.348885 8.608961 6.854175 48 H 6.998265 7.509686 8.503012 6.866294 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402222 4.188436 6.811802 4.132505 4.810818 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707619 1.466548 9.219152 9.076531 25 C 4.522278 4.151358 7.325870 5.119930 4.784044 26 C 9.083248 9.060680 2.503737 10.444411 10.427691 27 C 8.064156 7.478010 2.472178 9.355024 8.845363 28 C 10.270699 10.044786 3.769000 11.622410 11.422489 29 C 9.377982 8.637890 3.748475 10.650259 9.992463 30 C 10.408285 9.860958 4.259105 11.721412 11.230591 31 C 11.749466 11.073408 5.686461 13.046652 12.431129 32 H 2.760820 3.816955 4.306998 3.974936 4.781515 33 H 4.116698 4.454788 3.602471 5.440109 5.705744 34 H 2.947726 4.203389 4.621985 4.235530 5.205813 35 H 4.576339 3.790136 4.033838 5.595136 4.953741 36 H 3.408776 2.926061 5.315651 4.184050 3.783262 37 H 4.576536 4.561200 4.306007 5.529208 5.512103 38 H 3.955207 2.860593 4.879349 5.003840 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338369 4.694723 7.039715 4.004220 5.209368 43 H 7.534221 8.247873 2.209275 8.878389 9.507500 44 H 5.391293 4.667079 8.066025 5.860543 5.182446 45 H 9.207986 9.454515 2.733927 10.574680 10.798328 46 H 7.300215 6.520127 2.654666 8.544068 7.873892 47 H 11.200693 11.071985 4.642849 12.562481 12.449440 48 H 9.714072 8.717986 4.613319 10.928753 10.035618 21 22 23 24 25 21 C 0.000000 22 C 6.780120 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858221 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213025 8.084705 0.000000 26 C 8.895698 3.025000 11.030071 1.398391 9.195949 27 C 8.066118 3.762969 9.672813 1.398285 7.950552 28 C 9.966182 4.404187 12.122374 2.416914 10.061403 29 C 9.230850 4.943141 10.896727 2.417045 8.932969 30 C 10.122820 5.206367 12.067121 2.792795 9.945922 31 C 11.372089 6.610485 13.330354 4.220171 11.050849 32 H 4.770406 4.224607 4.818672 5.677302 5.910398 33 H 3.242546 3.771761 6.090676 4.619547 3.878423 34 H 2.644511 4.386051 5.191172 5.900084 4.125571 35 H 6.310427 4.835705 5.722495 4.811631 6.487976 36 H 5.977263 5.788444 4.312073 6.337264 6.423220 37 H 6.866090 4.695516 5.916393 5.335329 7.509514 38 H 3.744337 5.583937 5.055368 5.570201 3.224899 39 H 4.676443 7.180687 3.364805 7.310549 4.233840 40 H 4.580511 8.491043 2.155722 9.946757 5.813582 41 H 5.645344 9.351514 2.135856 9.737067 5.297890 42 H 1.077179 6.805478 4.890348 8.200923 3.141137 43 H 7.495843 1.076215 9.760846 2.939877 8.430383 44 H 3.125130 8.496502 5.740725 8.695984 1.076922 45 H 9.011391 2.729072 11.279734 2.155586 9.531829 46 H 7.465962 4.019540 8.764770 2.137951 7.245640 47 H 10.812138 5.065276 13.112436 3.397100 10.965705 48 H 9.584047 5.880749 11.042292 3.397311 9.067866 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684648 4.935905 6.782471 6.166462 6.994944 34 H 6.905697 6.393498 8.135133 7.704006 8.492352 35 H 6.155321 4.567246 7.079540 5.745944 6.908923 36 H 7.641659 6.262140 8.679882 7.488428 8.617475 37 H 6.510033 5.477904 7.585311 6.716347 7.679747 38 H 6.878407 5.241798 7.733329 6.315615 7.492535 39 H 8.692002 6.902677 9.568022 7.970188 9.251662 40 H 11.115095 10.188890 12.341807 11.511541 12.528674 41 H 11.112966 9.373991 12.033265 10.441324 11.732310 42 H 9.172718 8.566339 10.323554 9.787270 10.608095 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810026 8.420410 10.573004 9.292870 10.339646 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310446 3.326625 0.000000 34 H 9.860063 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221816 4.677295 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977980 2.481677 4.887659 4.824468 1.768631 38 H 8.661128 4.021567 2.530844 3.477143 3.441561 39 H 10.395792 4.260717 4.486807 4.652138 3.443780 40 H 13.880483 4.514214 6.118360 4.702367 6.481125 41 H 12.868369 5.748880 6.554732 6.208333 5.498377 42 H 11.904223 4.686796 3.636817 2.543240 6.701908 43 H 6.621751 5.159313 4.589503 5.146984 5.893667 44 H 11.355688 6.844797 4.764700 5.173443 7.097978 45 H 4.571688 6.838862 5.867968 6.893391 6.637293 46 H 4.588434 5.533685 4.471943 5.918545 3.687615 47 H 2.665328 8.940390 7.657948 8.959204 8.104054 48 H 2.666965 8.006614 6.670074 8.255243 5.947807 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785409 0.000000 39 H 3.030788 4.588942 2.400734 0.000000 40 H 5.012712 6.203710 5.973803 4.938234 0.000000 41 H 4.425036 6.191368 4.726530 2.496964 4.284237 42 H 6.213058 6.990959 4.555220 5.339185 4.216689 43 H 6.831246 5.669370 6.558934 8.232592 9.327579 44 H 7.099288 8.264030 3.743434 4.593959 6.582533 45 H 7.975093 6.751407 7.385563 9.197407 11.158003 46 H 5.407567 4.834037 4.361658 5.890351 9.428266 47 H 9.673629 8.510785 8.750558 10.620945 13.245277 48 H 7.710628 7.101324 6.423493 7.945979 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390222 7.451964 0.000000 44 H 5.497803 4.153381 9.283153 0.000000 45 H 11.556142 9.167795 2.260221 10.223785 0.000000 46 H 8.356585 8.027229 4.769054 7.688092 4.279919 47 H 13.081588 11.124395 4.703252 11.485152 2.451354 48 H 10.378824 10.227787 6.322894 9.316702 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462607633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064288412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3463. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3332 2923. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000003616 -0.000002128 2 9 0.000000208 -0.000003831 -0.000001340 3 9 0.000000467 -0.000000411 -0.000001539 4 8 -0.000000070 0.000001529 0.000000534 5 7 -0.000000794 -0.000001923 0.000002841 6 7 0.000000373 0.000000140 -0.000001291 7 7 -0.000000882 -0.000000294 0.000003956 8 7 -0.000001334 -0.000002602 0.000005008 9 7 -0.000000267 0.000005677 0.000001787 10 6 0.000000002 -0.000000344 -0.000000216 11 6 0.000000533 -0.000000732 -0.000002145 12 6 -0.000000433 -0.000001930 0.000001241 13 6 0.000000147 -0.000000369 -0.000000610 14 6 0.000000917 0.000001033 -0.000003453 15 6 0.000000413 -0.000000948 -0.000001714 16 6 0.000000129 -0.000002100 -0.000001143 17 6 0.000000155 0.000001279 -0.000000365 18 6 0.000000167 -0.000000633 -0.000001106 19 6 0.000000393 -0.000002143 -0.000001436 20 6 0.000000223 0.000001324 -0.000000659 21 6 -0.000001079 -0.000003178 0.000003513 22 6 0.000000281 -0.000002429 -0.000001371 23 6 0.000000196 -0.000000400 -0.000001355 24 6 0.000000229 0.000000735 -0.000000444 25 6 -0.000001399 -0.000000752 0.000005144 26 6 0.000000108 0.000000086 -0.000000396 27 6 0.000000086 0.000002728 0.000000010 28 6 -0.000000019 0.000001322 0.000000185 29 6 -0.000000020 0.000003995 0.000000684 30 6 -0.000000052 0.000003309 0.000000691 31 6 -0.000000162 0.000004591 0.000001307 32 1 0.000000596 -0.000002044 -0.000002764 33 1 -0.000000503 -0.000001720 0.000001708 34 1 -0.000000264 -0.000003473 0.000000587 35 1 0.000000814 0.000002375 -0.000002802 36 1 0.000001008 0.000001367 -0.000003671 37 1 0.000001264 0.000000769 -0.000004827 38 1 -0.000000454 0.000001486 0.000001870 39 1 0.000000091 0.000002667 0.000000082 40 1 0.000000343 -0.000003504 -0.000001924 41 1 0.000000230 0.000002675 -0.000000531 42 1 -0.000000885 -0.000004667 0.000002767 43 1 0.000000227 -0.000003491 -0.000001377 44 1 -0.000001575 0.000000356 0.000006215 45 1 0.000000141 -0.000001445 -0.000000796 46 1 0.000000107 0.000003214 0.000000012 47 1 -0.000000022 0.000000822 0.000000228 48 1 -0.000000050 0.000005501 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000032 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -4.64D-11 DEPred=-1.08D-11 R= 4.30D+00 Trust test= 4.30D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00236 0.00344 0.00392 0.00601 Eigenvalues --- 0.00775 0.00960 0.01400 0.01422 0.01589 Eigenvalues --- 0.01850 0.01912 0.01927 0.02105 0.02119 Eigenvalues --- 0.02180 0.02187 0.02208 0.02225 0.02227 Eigenvalues --- 0.02232 0.02252 0.02255 0.02266 0.02280 Eigenvalues --- 0.02294 0.02317 0.02322 0.02331 0.02448 Eigenvalues --- 0.02499 0.02548 0.02600 0.03135 0.04082 Eigenvalues --- 0.04893 0.05161 0.05268 0.05563 0.05681 Eigenvalues --- 0.05778 0.06008 0.06294 0.06562 0.06896 Eigenvalues --- 0.07621 0.08165 0.08498 0.09198 0.12889 Eigenvalues --- 0.15026 0.15307 0.15714 0.15968 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16023 0.16094 0.16194 0.16892 0.17327 Eigenvalues --- 0.18624 0.19300 0.20097 0.22081 0.22402 Eigenvalues --- 0.22486 0.22803 0.23525 0.23922 0.24178 Eigenvalues --- 0.24662 0.24864 0.24909 0.25012 0.25120 Eigenvalues --- 0.25357 0.25502 0.25837 0.26266 0.27605 Eigenvalues --- 0.28919 0.29338 0.30127 0.31794 0.32553 Eigenvalues --- 0.33119 0.33330 0.33712 0.34587 0.34972 Eigenvalues --- 0.34989 0.35023 0.35258 0.35671 0.35900 Eigenvalues --- 0.35934 0.35972 0.36028 0.36059 0.36098 Eigenvalues --- 0.36147 0.36264 0.36426 0.36537 0.36613 Eigenvalues --- 0.38525 0.40582 0.41843 0.42357 0.42921 Eigenvalues --- 0.43813 0.44464 0.45298 0.45900 0.46687 Eigenvalues --- 0.47238 0.47519 0.47997 0.48291 0.48397 Eigenvalues --- 0.48827 0.49082 0.50095 0.52524 0.52773 Eigenvalues --- 0.53721 0.54721 0.55733 0.56816 0.61045 Eigenvalues --- 0.64687 0.66040 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.09472085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50892060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00001 -0.00001 3.02551 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05764 D12 3.12706 0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 -0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 -0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97346 -0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00006 0.00006 -3.03714 D90 0.10459 0.00000 0.00000 0.00006 0.00006 0.10465 D91 0.10996 0.00000 0.00000 0.00007 0.00007 0.11002 D92 -3.03144 0.00000 0.00000 0.00007 0.00007 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.693173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589753 2.604818 2 9 0 -3.553208 -0.922563 1.742793 3 9 0 -6.929476 -0.949137 -1.488794 4 8 0 -0.781925 0.296156 -1.225504 5 7 0 -2.162946 1.985914 0.796580 6 7 0 1.557645 -1.052121 0.242968 7 7 0 -1.952296 2.722395 -0.314912 8 7 0 -3.769987 3.465094 0.788640 9 7 0 8.637546 0.813744 -1.740330 10 6 0 -1.499927 -0.193398 -0.121946 11 6 0 -0.867512 -1.557398 0.270766 12 6 0 -1.361997 0.809635 1.042947 13 6 0 -2.968106 -0.399167 -0.485149 14 6 0 -0.773084 -2.484158 -0.937946 15 6 0 0.486260 -1.378420 0.890783 16 6 0 -3.928668 -0.756599 0.453175 17 6 0 -3.409648 -0.235991 -1.795239 18 6 0 2.649076 -0.943743 1.072463 19 6 0 -5.261914 -0.947320 0.151726 20 6 0 -4.738709 -0.418107 -2.151146 21 6 0 -3.256388 2.432423 1.429515 22 6 0 2.388543 -1.197913 2.391560 23 6 0 -5.642531 -0.770698 -1.166572 24 6 0 3.943387 -0.573157 0.490925 25 6 0 -2.940946 3.596730 -0.270653 26 6 0 5.117475 -0.564253 1.250487 27 6 0 4.009596 -0.218044 -0.859895 28 6 0 6.324767 -0.207253 0.682288 29 6 0 5.212671 0.139760 -1.438525 30 6 0 6.379289 0.147888 -0.669324 31 6 0 7.625287 0.515464 -1.260748 32 1 0 -1.527384 -1.994837 1.021254 33 1 0 -0.315914 1.101862 1.117511 34 1 0 -1.683414 0.381073 1.987333 35 1 0 -0.090134 -2.060900 -1.669893 36 1 0 -1.751069 -2.613717 -1.398580 37 1 0 -0.399905 -3.460460 -0.633876 38 1 0 -1.005494 1.237530 -1.313791 39 1 0 -2.679813 0.034296 -2.543599 40 1 0 -5.973246 -1.219403 0.915836 41 1 0 -5.075245 -0.290701 -3.168988 42 1 0 -3.627177 1.983691 2.335865 43 1 0 3.062511 -1.175411 3.230308 44 1 0 -3.059299 4.354088 -1.027067 45 1 0 5.093036 -0.845724 2.293857 46 1 0 3.100934 -0.226604 -1.443244 47 1 0 7.228201 -0.204293 1.274651 48 1 0 5.256811 0.414317 -2.482547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531213 4.239820 6.277935 0.000000 5 N 4.945562 3.359670 6.046260 2.975118 0.000000 6 N 2.557852 5.327952 8.662612 3.073736 4.835178 7 N 5.860544 4.481382 6.295274 2.843515 1.349886 8 N 7.010936 4.495435 5.886809 4.798693 2.184174 9 N 9.332348 12.796929 15.668542 9.447719 11.156188 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549336 2.879531 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165817 6.368743 2.795159 4.992178 15 C 1.744968 4.153435 7.799988 2.981806 4.283213 16 C 5.204052 1.353378 3.579548 3.718635 3.279798 17 C 6.195075 3.606891 3.604398 2.740931 3.634370 18 C 2.534874 6.238438 9.915076 4.311586 5.640440 19 C 6.511871 2.334905 2.339247 4.849051 4.315472 20 C 7.345990 4.101542 2.349503 4.125909 4.593795 21 C 5.787729 3.382628 5.782996 4.211381 1.339997 22 C 1.711771 5.983403 10.096758 5.036592 5.778994 23 C 7.455129 3.585072 1.338617 4.976659 4.853904 24 C 3.973641 7.608429 11.058020 5.102000 6.627939 25 C 6.977630 4.985262 6.169048 4.057943 2.083026 26 C 4.699344 8.692036 12.360454 6.455521 7.727478 27 C 4.960114 8.029092 10.981499 4.832881 6.760297 28 C 6.069808 9.960458 13.451355 7.375511 8.767230 29 C 6.275435 9.385624 12.190979 6.000418 7.924879 30 C 6.751811 10.277094 13.379022 7.184309 8.859853 31 C 8.175440 11.663958 14.630044 8.410145 10.109615 32 H 2.791834 2.402987 6.047845 3.294280 4.037424 33 H 3.250114 3.869023 7.398556 2.521120 2.072697 34 H 3.180982 2.292465 6.432269 3.337995 2.055081 35 H 4.379213 4.993507 6.931480 2.496351 5.172692 36 H 4.822949 3.996990 5.440117 3.071898 5.113216 37 H 3.908810 4.693910 7.047902 3.822057 5.900636 38 H 5.136299 4.527644 6.317097 0.971578 2.520603 39 H 6.388349 4.477896 4.487694 2.325494 3.902917 40 H 6.928406 2.574599 2.601858 5.816534 4.980629 41 H 8.294220 5.180873 2.587425 4.749119 5.421272 42 H 5.646106 2.967073 5.842489 4.860718 2.124471 43 H 2.444569 6.785600 11.052644 6.066256 6.574376 44 H 7.932438 5.979893 6.581463 4.657534 3.120478 45 H 4.431104 8.664128 12.603966 6.942979 7.931538 46 H 4.882443 7.410317 10.056504 3.923938 6.133554 47 H 6.770412 10.815444 14.444073 8.406149 9.655009 48 H 7.094786 9.861905 12.302526 6.169315 8.262893 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006187 2.252428 0.000000 9 N 7.585508 10.854470 12.937242 0.000000 10 C 3.196767 2.956978 4.400784 10.315128 0.000000 11 C 2.477391 4.453808 5.823915 10.000648 1.553921 12 C 3.553930 2.418859 3.593681 10.379669 1.543397 13 C 4.630219 3.287096 4.147055 11.736175 1.526371 14 C 2.979528 5.374654 6.881579 10.003996 2.538059 15 C 1.293832 4.921071 6.448697 8.841482 2.524844 16 C 5.498287 4.074236 4.237972 12.852517 2.558660 17 C 5.430871 3.614870 4.528168 12.092967 2.539440 18 C 1.375147 6.044667 7.792482 6.845608 4.382221 19 C 6.820975 4.963681 4.701160 14.137759 3.846536 20 C 6.765932 4.582423 4.965885 13.439138 3.828558 21 C 6.060104 2.197218 1.319437 12.415060 3.519534 22 C 2.308266 6.444896 7.889263 7.756889 4.737822 23 C 7.342243 5.152170 5.027048 14.379161 4.311112 24 C 2.445947 6.802140 8.711615 5.379324 5.490856 25 C 6.489449 1.320549 1.351569 11.998602 4.057551 26 C 3.731688 7.951993 9.769131 4.820246 6.768391 27 C 2.814969 6.669882 8.763850 4.822622 5.558779 28 C 4.861302 8.836685 10.742509 3.501494 7.865928 29 C 4.196095 7.698653 9.833934 3.503586 6.848602 30 C 5.051786 8.727485 10.776702 2.586532 7.905577 31 C 6.444746 9.873967 11.947911 1.159155 9.223279 32 H 3.318410 4.921195 5.907133 10.901389 2.133739 33 H 2.985749 2.712141 4.198052 9.402911 2.148450 34 H 3.949850 3.294604 3.911756 10.982026 2.193796 35 H 2.718795 5.308816 7.079711 9.189176 2.805570 36 H 4.010094 5.448754 6.768449 10.944753 2.747874 37 H 3.225051 6.382738 7.832260 10.058259 3.485085 38 H 3.773021 2.024603 4.126097 9.661768 1.926789 39 H 5.186647 3.566820 4.905372 11.372572 2.703401 40 H 7.562742 5.763728 5.178324 14.988801 4.705344 41 H 7.497762 5.193968 5.610037 13.831179 4.698599 42 H 6.362292 3.221417 2.146823 12.977195 3.912255 43 H 3.347241 7.273910 8.612726 7.729489 5.746112 44 H 7.221929 2.096436 2.142938 12.241690 4.891882 45 H 4.092399 8.317082 9.970055 5.620681 7.051865 46 H 2.430336 5.958595 8.112922 5.641335 4.786947 47 H 5.825666 9.765947 11.604341 3.480340 8.839164 48 H 4.823142 7.873823 10.074274 3.484222 7.182985 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857122 4.479928 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438145 4.369269 2.442874 4.868147 5.811502 20 C 4.706358 4.807469 2.431242 4.633207 6.121751 21 C 4.792504 2.524201 3.430298 5.995368 5.368442 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510349 6.982244 5.285707 3.572123 25 C 5.581873 3.462155 4.001742 6.490155 6.151975 26 C 6.145426 6.626779 8.271415 6.570689 4.715974 27 C 5.182513 5.790591 6.990105 5.292957 4.101858 28 C 7.329469 7.762118 9.367883 7.628167 5.958462 29 C 6.539927 7.059228 8.253756 6.554753 5.483567 30 C 7.503859 7.955959 9.365201 7.626025 6.284213 31 C 8.875242 9.282501 10.661054 8.923820 7.692957 32 H 1.090878 2.809428 2.625089 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616618 34 H 2.714768 1.085744 2.893506 4.194700 3.000954 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421653 2.686498 3.747831 3.732114 39 H 3.706558 3.898858 2.123257 3.543493 4.880037 40 H 5.157410 5.039521 3.415613 5.663727 6.461512 41 H 5.580452 5.721830 3.413911 5.319529 6.971026 42 H 4.941629 2.860260 3.751068 6.231001 5.505672 43 H 4.934560 5.319891 7.125694 5.813686 3.485923 44 H 6.436923 4.441726 4.784916 7.210848 7.007909 45 H 6.334628 6.780299 8.538402 6.894953 4.845077 46 H 4.522987 5.212744 6.146623 4.512194 3.689293 47 H 8.269174 8.652932 10.348891 8.608944 6.854173 48 H 6.998266 7.509595 8.502977 6.866337 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740383 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402213 4.188431 6.811791 4.132498 4.810813 22 C 6.622632 7.216203 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874283 7.707616 1.466548 9.219144 9.076529 25 C 4.522277 4.151360 7.325859 5.119930 4.784048 26 C 9.083249 9.060686 2.503737 10.444411 10.427695 27 C 8.064132 7.477992 2.472177 9.355005 8.845349 28 C 10.270696 10.044789 3.768999 11.622408 11.422491 29 C 9.377957 8.637871 3.748474 10.650238 9.992448 30 C 10.408270 9.860949 4.259104 11.721399 11.230584 31 C 11.749449 11.073398 5.686460 13.046638 12.431120 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116699 4.454790 3.602457 5.440110 5.705746 34 H 2.947729 4.203392 4.621969 4.235533 5.205816 35 H 4.576348 3.790142 4.033835 5.595146 4.953748 36 H 3.408786 2.926056 5.315651 4.184060 3.783260 37 H 4.576540 4.561197 4.306012 5.529211 5.512099 38 H 3.955208 2.860596 4.879349 5.003841 4.168836 39 H 3.341527 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338354 4.694713 7.039703 4.004204 5.209357 43 H 7.534220 8.247877 2.209274 8.878386 9.507502 44 H 5.391293 4.667082 8.066015 5.860546 5.182452 45 H 9.207997 9.454529 2.733926 10.574688 10.798339 46 H 7.300179 6.520097 2.654665 8.544039 7.873869 47 H 11.200696 11.071994 4.642849 12.562484 12.449447 48 H 9.714038 8.717958 4.613318 10.928725 10.035596 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763751 8.794371 0.000000 24 C 7.858195 2.533826 9.730167 0.000000 25 C 2.084630 7.647184 5.213028 8.084677 0.000000 26 C 8.895713 3.025003 11.030073 1.398391 9.195967 27 C 8.066033 3.762966 9.672798 1.398285 7.950455 28 C 9.966181 4.404189 12.122374 2.416914 10.061402 29 C 9.230760 4.943138 10.896710 2.417045 8.932863 30 C 10.122771 5.206366 12.067112 2.792794 9.945865 31 C 11.372031 6.610484 13.330344 4.220170 11.050781 32 H 4.770404 4.224608 4.818665 5.677302 5.910397 33 H 3.242549 3.771770 6.090678 4.619518 3.878422 34 H 2.644512 4.386049 5.191175 5.900058 4.125571 35 H 6.310423 4.835699 5.722505 4.811632 6.487972 36 H 5.977260 5.788441 4.312078 6.337266 6.423214 37 H 6.866086 4.695511 5.916393 5.335343 7.509510 38 H 3.744332 5.583950 5.055370 5.570190 3.224893 39 H 4.676439 7.180693 3.364805 7.310548 4.233841 40 H 4.580504 8.491039 2.155721 9.946748 5.813582 41 H 5.645340 9.351516 2.135856 9.737067 5.297895 42 H 1.077179 6.805483 4.890335 8.200898 3.141137 43 H 7.495853 1.076215 9.760845 2.939876 8.430395 44 H 3.125130 8.496511 5.740730 8.695956 1.076922 45 H 9.011449 2.729078 11.279743 2.155586 9.531893 46 H 7.465836 4.019535 8.764746 2.137951 7.245493 47 H 10.812163 5.065279 13.112441 3.397100 10.965732 48 H 9.583921 5.880745 11.042269 3.397311 9.067715 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111781 8.060188 7.485677 8.364496 33 H 5.684658 4.935820 6.782466 6.166378 6.994897 34 H 6.905699 6.393435 8.135123 7.703942 8.492313 35 H 6.155304 4.567275 7.079528 5.745971 6.908930 36 H 7.641646 6.262163 8.679874 7.488452 8.617482 37 H 6.510017 5.477960 7.585305 6.716401 7.679772 38 H 6.878423 5.241740 7.733334 6.315555 7.492508 39 H 8.692011 6.902660 9.568027 7.970170 9.251655 40 H 11.115094 10.188870 12.341804 11.511520 12.528661 41 H 11.112971 9.373981 12.033269 10.441313 11.732306 42 H 9.172732 8.566260 10.323553 9.787187 10.608049 43 H 2.918232 4.306191 4.251123 5.305738 5.287652 44 H 9.810044 8.420309 10.573004 9.292758 10.339586 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310394 3.326630 0.000000 34 H 9.860020 2.569552 1.773748 0.000000 35 H 8.144493 3.051610 4.221808 4.677293 0.000000 36 H 9.885687 2.507717 4.711254 4.520813 1.771418 37 H 8.978008 2.481676 4.887657 4.824469 1.768631 38 H 8.661095 4.021567 2.530842 3.477142 3.441560 39 H 10.395783 4.260710 4.486808 4.652140 3.443783 40 H 13.880467 4.514211 6.118362 4.702371 6.481136 41 H 12.868364 5.748872 6.554734 6.208337 5.498384 42 H 11.904170 4.686792 3.636822 2.543241 6.701902 43 H 6.621749 5.159313 4.589514 5.146983 5.893660 44 H 11.355616 6.844796 4.764699 5.173443 7.097974 45 H 4.571689 6.838855 5.868017 6.893422 6.637260 46 H 4.588435 5.533691 4.471817 5.918456 3.687673 47 H 2.665328 8.940387 7.657963 8.959210 8.104033 48 H 2.666965 8.006619 6.669963 8.255160 5.947851 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400738 0.000000 40 H 5.012725 6.203715 5.973803 4.938234 0.000000 41 H 4.425031 6.191362 4.726533 2.496964 4.284237 42 H 6.213053 6.990953 4.555213 5.339177 4.216673 43 H 6.831243 5.669364 6.558947 8.232598 9.327573 44 H 7.099282 8.264026 3.743429 4.593962 6.582535 45 H 7.975065 6.751360 7.385604 9.197423 11.158010 46 H 5.407610 4.834126 4.361559 5.890322 9.428238 47 H 9.673612 8.510763 8.750578 10.620955 13.245278 48 H 7.710665 7.101402 6.423405 7.945951 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.390225 7.451972 0.000000 44 H 5.497811 4.153381 9.283166 0.000000 45 H 11.556153 9.167850 2.260236 10.223852 0.000000 46 H 8.356567 8.027114 4.769046 7.687940 4.279918 47 H 13.081596 11.124418 4.703258 11.485182 2.451355 48 H 10.378807 10.227672 6.322887 9.316540 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472260874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073941547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000003360 -0.000002163 2 9 0.000000225 -0.000003791 -0.000001386 3 9 0.000000384 -0.000000409 -0.000001573 4 8 0.000000044 0.000001468 0.000000468 5 7 -0.000000904 -0.000001972 0.000002914 6 7 0.000000349 0.000000320 -0.000001237 7 7 -0.000001128 -0.000000269 0.000003933 8 7 -0.000001274 -0.000002580 0.000004926 9 7 -0.000000299 0.000005638 0.000001794 10 6 -0.000000021 -0.000000436 -0.000000127 11 6 0.000000480 -0.000000606 -0.000002142 12 6 -0.000000312 -0.000002035 0.000001352 13 6 0.000000134 -0.000000378 -0.000000661 14 6 0.000000933 0.000001021 -0.000003508 15 6 0.000000487 -0.000001233 -0.000001732 16 6 0.000000175 -0.000002113 -0.000001064 17 6 0.000000178 0.000001334 -0.000000335 18 6 0.000000163 -0.000000582 -0.000001109 19 6 0.000000339 -0.000002153 -0.000001442 20 6 0.000000193 0.000001317 -0.000000699 21 6 -0.000000934 -0.000003383 0.000003479 22 6 0.000000323 -0.000002626 -0.000001366 23 6 0.000000310 -0.000000394 -0.000001309 24 6 0.000000194 0.000000768 -0.000000433 25 6 -0.000001362 -0.000000547 0.000005138 26 6 0.000000134 0.000000098 -0.000000377 27 6 0.000000057 0.000002720 -0.000000040 28 6 -0.000000092 0.000001329 0.000000334 29 6 -0.000000043 0.000003924 0.000000651 30 6 -0.000000055 0.000003336 0.000000607 31 6 -0.000000060 0.000004639 0.000001267 32 1 0.000000652 -0.000002023 -0.000002760 33 1 -0.000000481 -0.000001742 0.000001724 34 1 -0.000000324 -0.000003471 0.000000566 35 1 0.000000787 0.000002347 -0.000002787 36 1 0.000001000 0.000001355 -0.000003673 37 1 0.000001263 0.000000758 -0.000004827 38 1 -0.000000461 0.000001533 0.000001880 39 1 0.000000086 0.000002671 0.000000067 40 1 0.000000366 -0.000003515 -0.000001909 41 1 0.000000215 0.000002684 -0.000000542 42 1 -0.000000913 -0.000004616 0.000002782 43 1 0.000000231 -0.000003500 -0.000001372 44 1 -0.000001587 0.000000362 0.000006214 45 1 0.000000154 -0.000001401 -0.000000780 46 1 0.000000132 0.000003185 -0.000000001 47 1 -0.000000003 0.000000840 0.000000263 48 1 -0.000000059 0.000005482 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000043 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 1.46D-11 DEPred=-1.69D-11 R=-8.59D-01 Trust test=-8.59D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00137 0.00244 0.00323 0.00398 0.00606 Eigenvalues --- 0.00772 0.00954 0.01397 0.01427 0.01590 Eigenvalues --- 0.01848 0.01913 0.01926 0.02104 0.02119 Eigenvalues --- 0.02179 0.02187 0.02209 0.02224 0.02228 Eigenvalues --- 0.02233 0.02252 0.02255 0.02267 0.02282 Eigenvalues --- 0.02294 0.02317 0.02322 0.02331 0.02449 Eigenvalues --- 0.02501 0.02549 0.02601 0.03147 0.04097 Eigenvalues --- 0.04901 0.05157 0.05286 0.05559 0.05680 Eigenvalues --- 0.05779 0.06008 0.06281 0.06603 0.06886 Eigenvalues --- 0.07640 0.08209 0.08512 0.09193 0.12960 Eigenvalues --- 0.15032 0.15357 0.15716 0.15969 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16014 Eigenvalues --- 0.16023 0.16093 0.16200 0.16923 0.17322 Eigenvalues --- 0.18630 0.19234 0.20162 0.22080 0.22406 Eigenvalues --- 0.22528 0.22812 0.23533 0.23916 0.24199 Eigenvalues --- 0.24666 0.24858 0.24912 0.25017 0.25122 Eigenvalues --- 0.25360 0.25504 0.25841 0.26281 0.27572 Eigenvalues --- 0.28981 0.29375 0.30128 0.31801 0.32577 Eigenvalues --- 0.33071 0.33362 0.33755 0.34592 0.34971 Eigenvalues --- 0.34990 0.35024 0.35270 0.35685 0.35903 Eigenvalues --- 0.35934 0.35974 0.36031 0.36062 0.36101 Eigenvalues --- 0.36147 0.36271 0.36432 0.36545 0.36610 Eigenvalues --- 0.38544 0.40488 0.41827 0.42335 0.42921 Eigenvalues --- 0.43842 0.44561 0.45343 0.45897 0.46690 Eigenvalues --- 0.47228 0.47510 0.47986 0.48294 0.48388 Eigenvalues --- 0.48809 0.49075 0.50089 0.52531 0.52774 Eigenvalues --- 0.53739 0.54703 0.55775 0.56891 0.61061 Eigenvalues --- 0.64786 0.66065 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.37094829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46892 0.53108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87249 0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00001 3.12706 D13 1.96348 0.00000 0.00001 0.00000 0.00001 1.96349 D14 -2.24633 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17692 0.00000 0.00001 0.00000 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00001 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00001 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00001 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00001 1.23092 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 -0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 -0.00000 -0.00001 1.85360 D64 -1.27817 -0.00000 -0.00001 -0.00000 -0.00001 -1.27818 D65 -2.27087 -0.00000 -0.00001 -0.00000 -0.00001 -2.27088 D66 0.88053 0.00000 -0.00001 -0.00000 -0.00001 0.88052 D67 -0.17793 -0.00000 -0.00001 -0.00000 -0.00001 -0.17795 D68 2.97347 0.00000 -0.00001 -0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00003 0.00000 -0.00003 -3.03717 D90 0.10465 -0.00000 -0.00003 0.00000 -0.00003 0.10462 D91 0.11002 -0.00000 -0.00003 0.00000 -0.00003 0.10999 D92 -3.03137 -0.00000 -0.00004 0.00000 -0.00003 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.720003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589735 2.604816 2 9 0 -3.553211 -0.922579 1.742785 3 9 0 -6.929471 -0.949140 -1.488811 4 8 0 -0.781924 0.296172 -1.225495 5 7 0 -2.162961 1.985911 0.796596 6 7 0 1.557649 -1.052118 0.242964 7 7 0 -1.952315 2.722398 -0.314893 8 7 0 -3.770003 3.465089 0.788670 9 7 0 8.637560 0.813706 -1.740340 10 6 0 -1.499929 -0.193392 -0.121943 11 6 0 -0.867509 -1.557392 0.270763 12 6 0 -1.362007 0.809634 1.042957 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484146 -0.937954 15 6 0 0.486263 -1.378412 0.890779 16 6 0 -3.928669 -0.756606 0.453167 17 6 0 -3.409644 -0.235979 -1.795242 18 6 0 2.649079 -0.943735 1.072460 19 6 0 -5.261913 -0.947330 0.151713 20 6 0 -4.738704 -0.418097 -2.151153 21 6 0 -3.256401 2.432415 1.429536 22 6 0 2.388543 -1.197897 2.391558 23 6 0 -5.642527 -0.770700 -1.166585 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940966 3.596732 -0.270626 26 6 0 5.117472 -0.564213 1.250495 27 6 0 4.009610 -0.218090 -0.859911 28 6 0 6.324766 -0.207222 0.682293 29 6 0 5.212688 0.139702 -1.438542 30 6 0 6.379298 0.147870 -0.669331 31 6 0 7.625298 0.515434 -1.260756 32 1 0 -1.527379 -1.994836 1.021249 33 1 0 -0.315926 1.101865 1.117527 34 1 0 -1.683425 0.381064 1.987339 35 1 0 -0.090133 -2.060882 -1.669900 36 1 0 -1.751065 -2.613708 -1.398586 37 1 0 -0.399895 -3.460447 -0.633888 38 1 0 -1.005499 1.237545 -1.313779 39 1 0 -2.679808 0.034315 -2.543598 40 1 0 -5.973246 -1.219421 0.915819 41 1 0 -5.075238 -0.290685 -3.168996 42 1 0 -3.627187 1.983679 2.335886 43 1 0 3.062511 -1.175393 3.230307 44 1 0 -3.059322 4.354094 -1.027036 45 1 0 5.093026 -0.845643 2.293875 46 1 0 3.100954 -0.226679 -1.443268 47 1 0 7.228194 -0.204232 1.274665 48 1 0 5.256835 0.414222 -2.482575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531203 4.239820 6.277935 0.000000 5 N 4.945548 3.359670 6.046257 2.975118 0.000000 6 N 2.557852 5.327958 8.662613 3.073737 4.835190 7 N 5.860531 4.481379 6.295265 2.843516 1.349886 8 N 7.010922 4.495438 5.886814 4.798699 2.184174 9 N 9.332349 12.796943 15.668547 9.447729 11.156225 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165812 6.368740 2.795162 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283215 16 C 5.204051 1.353378 3.579548 3.718635 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238444 9.915078 4.311583 5.640448 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787715 3.382633 5.783002 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036584 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608437 11.058022 5.102002 6.627956 25 C 6.977617 4.985262 6.169044 4.057947 2.083026 26 C 4.699343 8.692038 12.360454 6.455514 7.727475 27 C 4.960116 8.029109 10.981505 4.832899 6.760345 28 C 6.069808 9.960462 13.451355 7.375507 8.767235 29 C 6.275436 9.385642 12.190986 6.000437 7.924930 30 C 6.751811 10.277106 13.379025 7.184317 8.859883 31 C 8.175441 11.663971 14.630048 8.410155 10.109650 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250097 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432267 3.337995 2.055081 35 H 4.379218 4.993502 6.931473 2.496353 5.172693 36 H 4.822953 3.996982 5.440113 3.071904 5.113216 37 H 3.908819 4.693906 7.047902 3.822059 5.900636 38 H 5.136289 4.527643 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749119 5.421269 42 H 5.646093 2.967082 5.842501 4.860724 2.124471 43 H 2.444568 6.785603 11.052646 6.066247 6.574371 44 H 7.932424 5.979892 6.581458 4.657538 3.120478 45 H 4.431103 8.664124 12.603962 6.942964 7.931513 46 H 4.882445 7.410339 10.056514 3.923971 6.133625 47 H 6.770411 10.815445 14.444071 8.406141 9.655002 48 H 7.094787 9.861927 12.302535 6.169343 8.262962 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006199 2.252428 0.000000 9 N 7.585508 10.854513 12.937285 0.000000 10 C 3.196772 2.956977 4.400788 10.315141 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553941 2.418860 3.593681 10.379696 1.543397 13 C 4.630222 3.287091 4.147061 11.736185 1.526371 14 C 2.979525 5.374654 6.881583 10.003988 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074231 4.237977 12.852528 2.558660 17 C 5.430872 3.614863 4.528174 12.092972 2.539440 18 C 1.375147 6.044675 7.792489 6.845608 4.382223 19 C 6.820977 4.963674 4.701165 14.137767 3.846536 20 C 6.765933 4.582415 4.965891 13.439142 3.828558 21 C 6.060116 2.197218 1.319437 12.415098 3.519537 22 C 2.308266 6.444892 7.889257 7.756889 4.737819 23 C 7.342245 5.152162 5.027054 14.379166 4.311112 24 C 2.445947 6.802159 8.711632 5.379324 5.490861 25 C 6.489462 1.320549 1.351569 11.998648 4.057552 26 C 3.731690 7.951989 9.769123 4.820246 6.768389 27 C 2.814969 6.669937 8.763903 4.822622 5.558797 28 C 4.861303 8.836692 10.742511 3.501494 7.865929 29 C 4.196094 7.698712 9.833992 3.503586 6.848621 30 C 5.051787 8.727519 10.776735 2.586532 7.905587 31 C 6.444747 9.874007 11.947949 1.159155 9.223291 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985763 2.712144 4.198050 9.402943 2.148450 34 H 3.949863 3.294604 3.911755 10.982054 2.193796 35 H 2.718794 5.308817 7.079715 9.189170 2.805569 36 H 4.010092 5.448754 6.768455 10.944747 2.747876 37 H 3.225043 6.382738 7.832264 10.058241 3.485085 38 H 3.773027 2.024604 4.126102 9.661790 1.926789 39 H 5.186647 3.566814 4.905378 11.372576 2.703401 40 H 7.562745 5.763721 5.178328 14.988811 4.705344 41 H 7.497762 5.193960 5.610044 13.831180 4.698599 42 H 6.362304 3.221417 2.146823 12.977229 3.912261 43 H 3.347241 7.273905 8.612718 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241740 4.891884 45 H 4.092402 8.317055 9.970022 5.620681 7.051855 46 H 2.430334 5.958676 8.112999 5.641334 4.786976 47 H 5.825667 9.765941 11.604329 3.480340 8.839160 48 H 4.823141 7.873904 10.074355 3.484222 7.183010 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706360 4.807468 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510364 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626777 8.271413 6.570696 4.715975 27 C 5.182513 5.790629 6.990118 5.292940 4.101858 28 C 7.329471 7.762123 9.367883 7.628171 5.958463 29 C 6.539927 7.059267 8.253770 6.554737 5.483567 30 C 7.503859 7.955983 9.365208 7.626019 6.284214 31 C 8.875243 9.282527 10.661063 8.923812 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732113 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751078 6.231005 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780280 8.538394 6.894969 4.845079 46 H 4.522986 5.212800 6.146644 4.512165 3.689293 47 H 8.269176 8.652928 10.348888 8.608953 6.854174 48 H 6.998265 7.509647 8.502996 6.866313 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740383 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188437 6.811798 4.132503 4.810819 22 C 6.622633 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076530 25 C 4.522276 4.151360 7.325866 5.119928 4.784046 26 C 9.083249 9.060682 2.503737 10.444412 10.427692 27 C 8.064146 7.478001 2.472177 9.355015 8.845355 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377971 8.637880 3.748474 10.650249 9.992455 30 C 10.408278 9.860953 4.259105 11.721406 11.230587 31 C 11.749459 11.073403 5.686460 13.046646 12.431124 32 H 2.760819 3.816952 4.306999 3.974934 4.781511 33 H 4.116698 4.454789 3.602466 5.440109 5.705745 34 H 2.947727 4.203391 4.621979 4.235531 5.205815 35 H 4.576342 3.790137 4.033837 5.595139 4.953742 36 H 3.408780 2.926059 5.315650 4.184053 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512101 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694723 7.039710 4.004217 5.209369 43 H 7.534221 8.247874 2.209275 8.878389 9.507500 44 H 5.391291 4.667080 8.066022 5.860542 5.182449 45 H 9.207992 9.454521 2.733926 10.574685 10.798333 46 H 7.300198 6.520112 2.654666 8.544054 7.873880 47 H 11.200695 11.071989 4.642849 12.562483 12.449443 48 H 9.714057 8.717973 4.613319 10.928740 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858210 2.533826 9.730169 0.000000 25 C 2.084631 7.647180 5.213025 8.084695 0.000000 26 C 8.895706 3.025001 11.030072 1.398391 9.195961 27 C 8.066081 3.762968 9.672806 1.398286 7.950511 28 C 9.966184 4.404188 12.122374 2.416914 10.061407 29 C 9.230811 4.943140 10.896719 2.417045 8.932925 30 C 10.122800 5.206366 12.067117 2.792795 9.945900 31 C 11.372065 6.610484 13.330349 4.220170 11.050823 32 H 4.770405 4.224607 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090677 4.619536 3.878423 34 H 2.644511 4.386051 5.191174 5.900074 4.125571 35 H 6.310426 4.835703 5.722497 4.811632 6.487975 36 H 5.977263 5.788442 4.312074 6.337265 6.423218 37 H 6.866089 4.695514 5.916393 5.335334 7.509513 38 H 3.744336 5.583943 5.055367 5.570198 3.224897 39 H 4.676445 7.180689 3.364805 7.310547 4.233842 40 H 4.580509 8.491042 2.155722 9.946754 5.813580 41 H 5.645346 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805479 4.890348 8.200912 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430388 44 H 3.125130 8.496506 5.740726 8.695975 1.076922 45 H 9.011419 2.729075 11.279738 2.155586 9.531861 46 H 7.465907 4.019538 8.764758 2.137951 7.245576 47 H 10.812152 5.065278 13.112439 3.397100 10.965722 48 H 9.583992 5.880747 11.042280 3.397311 9.067802 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684655 4.935869 6.782472 6.166426 6.994926 34 H 6.905700 6.393470 8.135131 7.703979 8.492337 35 H 6.155313 4.567259 7.079534 5.745956 6.908926 36 H 7.641653 6.262150 8.679878 7.488439 8.617477 37 H 6.510024 5.477928 7.585307 6.716370 7.679757 38 H 6.878416 5.241774 7.733333 6.315590 7.492525 39 H 8.692005 6.902668 9.568023 7.970179 9.251658 40 H 11.115095 10.188881 12.341807 11.511532 12.528669 41 H 11.112967 9.373985 12.033266 10.441318 11.732307 42 H 9.172726 8.566304 10.323555 9.787234 10.608075 43 H 2.918230 4.306194 4.251122 5.305741 5.287653 44 H 9.810038 8.420368 10.573009 9.292824 10.339624 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310425 3.326627 0.000000 34 H 9.860046 2.569548 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977991 2.481677 4.887658 4.824468 1.768631 38 H 8.661115 4.021567 2.530844 3.477143 3.441561 39 H 10.395787 4.260714 4.486807 4.652139 3.443780 40 H 13.880476 4.514213 6.118361 4.702369 6.481129 41 H 12.868365 5.748877 6.554733 6.208335 5.498378 42 H 11.904201 4.686794 3.636818 2.543240 6.701907 43 H 6.621750 5.159313 4.589507 5.146983 5.893665 44 H 11.355661 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838859 5.867993 6.893408 6.637278 46 H 4.588434 5.533687 4.471887 5.918506 3.687642 47 H 2.665328 8.940388 7.657958 8.959209 8.104044 48 H 2.666965 8.006616 6.670026 8.255207 5.947827 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588939 2.400735 0.000000 40 H 5.012717 6.203712 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213058 6.990958 4.555218 5.339186 4.216686 43 H 6.831245 5.669368 6.558940 8.232594 9.327577 44 H 7.099286 8.264029 3.743432 4.593961 6.582531 45 H 7.975080 6.751384 7.385584 9.197414 11.158008 46 H 5.407587 4.834077 4.361615 5.890336 9.428253 47 H 9.673620 8.510773 8.750570 10.620948 13.245279 48 H 7.710645 7.101358 6.423455 7.945965 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390223 7.451965 0.000000 44 H 5.497807 4.153381 9.283158 0.000000 45 H 11.556146 9.167821 2.260228 10.223820 0.000000 46 H 8.356575 8.027177 4.769050 7.688026 4.279919 47 H 13.081591 11.124407 4.703255 11.485171 2.451354 48 H 10.378814 10.227737 6.322891 9.316633 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466399332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068080076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3168 613. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000003440 -0.000002098 2 9 0.000000198 -0.000003806 -0.000001385 3 9 0.000000394 -0.000000415 -0.000001570 4 8 -0.000000058 0.000001464 0.000000530 5 7 -0.000000655 -0.000002000 0.000002848 6 7 0.000000371 0.000000242 -0.000001261 7 7 -0.000001076 -0.000000284 0.000003986 8 7 -0.000001355 -0.000002449 0.000004795 9 7 -0.000000221 0.000005684 0.000001765 10 6 0.000000031 -0.000000377 -0.000000204 11 6 0.000000530 -0.000000711 -0.000002120 12 6 -0.000000405 -0.000001966 0.000001248 13 6 0.000000125 -0.000000398 -0.000000568 14 6 0.000000922 0.000001055 -0.000003439 15 6 0.000000388 -0.000001136 -0.000001780 16 6 0.000000191 -0.000002111 -0.000001098 17 6 0.000000136 0.000001313 -0.000000377 18 6 0.000000253 -0.000000553 -0.000001040 19 6 0.000000342 -0.000002147 -0.000001468 20 6 0.000000213 0.000001337 -0.000000693 21 6 -0.000001021 -0.000003226 0.000003451 22 6 0.000000305 -0.000002569 -0.000001479 23 6 0.000000301 -0.000000395 -0.000001278 24 6 0.000000121 0.000000741 -0.000000460 25 6 -0.000001401 -0.000000665 0.000005233 26 6 0.000000108 0.000000082 -0.000000401 27 6 0.000000097 0.000002713 0.000000061 28 6 0.000000014 0.000001343 0.000000173 29 6 -0.000000015 0.000003981 0.000000649 30 6 -0.000000064 0.000003299 0.000000718 31 6 -0.000000205 0.000004587 0.000001327 32 1 0.000000628 -0.000002023 -0.000002788 33 1 -0.000000506 -0.000001720 0.000001714 34 1 -0.000000286 -0.000003480 0.000000624 35 1 0.000000815 0.000002366 -0.000002815 36 1 0.000000990 0.000001361 -0.000003686 37 1 0.000001267 0.000000763 -0.000004828 38 1 -0.000000432 0.000001505 0.000001878 39 1 0.000000090 0.000002660 0.000000058 40 1 0.000000352 -0.000003509 -0.000001911 41 1 0.000000238 0.000002675 -0.000000530 42 1 -0.000000912 -0.000004709 0.000002856 43 1 0.000000218 -0.000003509 -0.000001372 44 1 -0.000001577 0.000000320 0.000006255 45 1 0.000000149 -0.000001430 -0.000000784 46 1 0.000000121 0.000003215 -0.000000003 47 1 -0.000000040 0.000000821 0.000000237 48 1 -0.000000061 0.000005498 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000019 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= 6.37D-12 DEPred=-1.72D-11 R=-3.70D-01 Trust test=-3.70D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00145 0.00237 0.00347 0.00389 0.00599 Eigenvalues --- 0.00776 0.00961 0.01397 0.01425 0.01588 Eigenvalues --- 0.01850 0.01915 0.01927 0.02105 0.02119 Eigenvalues --- 0.02180 0.02187 0.02208 0.02224 0.02228 Eigenvalues --- 0.02233 0.02252 0.02255 0.02268 0.02279 Eigenvalues --- 0.02294 0.02317 0.02322 0.02331 0.02451 Eigenvalues --- 0.02499 0.02546 0.02606 0.03133 0.04080 Eigenvalues --- 0.04898 0.05184 0.05289 0.05562 0.05681 Eigenvalues --- 0.05779 0.06014 0.06305 0.06567 0.06895 Eigenvalues --- 0.07650 0.08155 0.08507 0.09205 0.12875 Eigenvalues --- 0.15028 0.15292 0.15712 0.15968 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16014 Eigenvalues --- 0.16024 0.16096 0.16197 0.16900 0.17339 Eigenvalues --- 0.18623 0.19290 0.20159 0.22079 0.22382 Eigenvalues --- 0.22476 0.22788 0.23529 0.23911 0.24180 Eigenvalues --- 0.24669 0.24874 0.24912 0.25014 0.25119 Eigenvalues --- 0.25366 0.25520 0.25845 0.26286 0.27646 Eigenvalues --- 0.28914 0.29365 0.30146 0.31812 0.32561 Eigenvalues --- 0.33100 0.33399 0.33730 0.34582 0.34971 Eigenvalues --- 0.34991 0.35025 0.35265 0.35674 0.35901 Eigenvalues --- 0.35934 0.35969 0.36028 0.36061 0.36104 Eigenvalues --- 0.36146 0.36261 0.36433 0.36545 0.36613 Eigenvalues --- 0.38547 0.40558 0.41827 0.42331 0.42921 Eigenvalues --- 0.43808 0.44460 0.45304 0.45919 0.46690 Eigenvalues --- 0.47242 0.47636 0.48002 0.48291 0.48386 Eigenvalues --- 0.48825 0.49072 0.50091 0.52489 0.52783 Eigenvalues --- 0.53738 0.54753 0.55784 0.56803 0.61025 Eigenvalues --- 0.64922 0.66067 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.38676171D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44676901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 -0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27816 D65 -2.27088 0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88054 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00003 0.00003 -3.03714 D90 0.10462 0.00000 0.00000 0.00003 0.00003 0.10466 D91 0.10999 0.00000 0.00000 0.00004 0.00004 0.11002 D92 -3.03141 0.00000 0.00000 0.00004 0.00004 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.019386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589752 2.604819 2 9 0 -3.553208 -0.922563 1.742793 3 9 0 -6.929476 -0.949136 -1.488796 4 8 0 -0.781924 0.296155 -1.225503 5 7 0 -2.162946 1.985913 0.796579 6 7 0 1.557645 -1.052121 0.242969 7 7 0 -1.952297 2.722393 -0.314913 8 7 0 -3.769986 3.465095 0.788641 9 7 0 8.637545 0.813745 -1.740332 10 6 0 -1.499927 -0.193398 -0.121945 11 6 0 -0.867512 -1.557399 0.270767 12 6 0 -1.361997 0.809635 1.042947 13 6 0 -2.968106 -0.399167 -0.485150 14 6 0 -0.773084 -2.484159 -0.937945 15 6 0 0.486260 -1.378420 0.890783 16 6 0 -3.928669 -0.756598 0.453174 17 6 0 -3.409647 -0.235991 -1.795240 18 6 0 2.649076 -0.943743 1.072463 19 6 0 -5.261914 -0.947320 0.151725 20 6 0 -4.738708 -0.418107 -2.151147 21 6 0 -3.256387 2.432423 1.429515 22 6 0 2.388543 -1.197913 2.391560 23 6 0 -5.642530 -0.770698 -1.166574 24 6 0 3.943387 -0.573156 0.490925 25 6 0 -2.940946 3.596730 -0.270653 26 6 0 5.117475 -0.564255 1.250487 27 6 0 4.009595 -0.218041 -0.859894 28 6 0 6.324767 -0.207254 0.682287 29 6 0 5.212670 0.139762 -1.438524 30 6 0 6.379288 0.147889 -0.669325 31 6 0 7.625286 0.515465 -1.260748 32 1 0 -1.527384 -1.994836 1.021256 33 1 0 -0.315914 1.101861 1.117512 34 1 0 -1.683415 0.381073 1.987333 35 1 0 -0.090135 -2.060902 -1.669892 36 1 0 -1.751069 -2.613719 -1.398578 37 1 0 -0.399905 -3.460461 -0.633874 38 1 0 -1.005494 1.237529 -1.313792 39 1 0 -2.679811 0.034295 -2.543599 40 1 0 -5.973247 -1.219402 0.915835 41 1 0 -5.075243 -0.290701 -3.168990 42 1 0 -3.627175 1.983694 2.335866 43 1 0 3.062512 -1.175411 3.230308 44 1 0 -3.059299 4.354088 -1.027067 45 1 0 5.093037 -0.845727 2.293856 46 1 0 3.100933 -0.226600 -1.443243 47 1 0 7.228201 -0.204296 1.274649 48 1 0 5.256809 0.414321 -2.482547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531212 4.239820 6.277935 0.000000 5 N 4.945561 3.359670 6.046260 2.975118 0.000000 6 N 2.557852 5.327952 8.662611 3.073734 4.835177 7 N 5.860543 4.481381 6.295272 2.843516 1.349886 8 N 7.010935 4.495435 5.886810 4.798695 2.184174 9 N 9.332348 12.796929 15.668540 9.447716 11.156187 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549335 2.879531 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165817 6.368743 2.795159 4.992178 15 C 1.744968 4.153436 7.799988 2.981805 4.283213 16 C 5.204052 1.353378 3.579548 3.718635 3.279798 17 C 6.195075 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238439 9.915076 4.311584 5.640440 19 C 6.511871 2.334905 2.339247 4.849051 4.315471 20 C 7.345991 4.101542 2.349503 4.125909 4.593795 21 C 5.787728 3.382629 5.782998 4.211382 1.339997 22 C 1.711771 5.983404 10.096758 5.036591 5.778994 23 C 7.455129 3.585072 1.338617 4.976660 4.853904 24 C 3.973641 7.608429 11.058020 5.101999 6.627938 25 C 6.977630 4.985262 6.169047 4.057944 2.083026 26 C 4.699344 8.692037 12.360454 6.455520 7.727479 27 C 4.960114 8.029092 10.981497 4.832879 6.760294 28 C 6.069808 9.960458 13.451354 7.375509 8.767230 29 C 6.275435 9.385624 12.190977 6.000416 7.924877 30 C 6.751811 10.277094 13.379020 7.184307 8.859852 31 C 8.175440 11.663958 14.630042 8.410143 10.109614 32 H 2.791834 2.402987 6.047846 3.294280 4.037423 33 H 3.250112 3.869023 7.398556 2.521120 2.072697 34 H 3.180982 2.292464 6.432269 3.337995 2.055081 35 H 4.379213 4.993507 6.931479 2.496351 5.172692 36 H 4.822949 3.996989 5.440116 3.071899 5.113216 37 H 3.908810 4.693910 7.047903 3.822057 5.900636 38 H 5.136299 4.527643 6.317095 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902917 40 H 6.928407 2.574599 2.601858 5.816535 4.980628 41 H 8.294220 5.180873 2.587425 4.749119 5.421272 42 H 5.646105 2.967075 5.842493 4.860720 2.124471 43 H 2.444569 6.785601 11.052645 6.066255 6.574376 44 H 7.932437 5.979892 6.581462 4.657535 3.120478 45 H 4.431105 8.664129 12.603966 6.942978 7.931539 46 H 4.882442 7.410316 10.056502 3.923934 6.133551 47 H 6.770412 10.815445 14.444072 8.406147 9.655010 48 H 7.094786 9.861904 12.302524 6.169313 8.262889 6 7 8 9 10 6 N 0.000000 7 N 5.184388 0.000000 8 N 7.006186 2.252428 0.000000 9 N 7.585507 10.854469 12.937240 0.000000 10 C 3.196766 2.956978 4.400785 10.315127 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553920 12 C 3.553929 2.418860 3.593681 10.379668 1.543397 13 C 4.630219 3.287095 4.147056 11.736174 1.526371 14 C 2.979528 5.374654 6.881580 10.003996 2.538059 15 C 1.293832 4.921071 6.448697 8.841482 2.524844 16 C 5.498287 4.074235 4.237972 12.852516 2.558660 17 C 5.430870 3.614869 4.528170 12.092964 2.539440 18 C 1.375147 6.044667 7.792481 6.845608 4.382220 19 C 6.820974 4.963679 4.701161 14.137757 3.846536 20 C 6.765931 4.582421 4.965887 13.439136 3.828558 21 C 6.060103 2.197218 1.319437 12.415058 3.519534 22 C 2.308266 6.444896 7.889263 7.756889 4.737822 23 C 7.342243 5.152168 5.027050 14.379159 4.311112 24 C 2.445946 6.802140 8.711614 5.379324 5.490855 25 C 6.489449 1.320549 1.351569 11.998600 4.057551 26 C 3.731688 7.951994 9.769131 4.820246 6.768391 27 C 2.814969 6.669881 8.763848 4.822622 5.558777 28 C 4.861301 8.836686 10.742508 3.501494 7.865927 29 C 4.196095 7.698651 9.833931 3.503585 6.848601 30 C 5.051786 8.727484 10.776700 2.586532 7.905576 31 C 6.444746 9.873967 11.947909 1.159155 9.223278 32 H 3.318410 4.921195 5.907133 10.901389 2.133739 33 H 2.985748 2.712142 4.198052 9.402910 2.148450 34 H 3.949850 3.294604 3.911756 10.982026 2.193796 35 H 2.718796 5.308816 7.079712 9.189176 2.805570 36 H 4.010094 5.448754 6.768451 10.944753 2.747875 37 H 3.225051 6.382738 7.832261 10.058260 3.485085 38 H 3.773020 2.024603 4.126099 9.661766 1.926789 39 H 5.186646 3.566819 4.905374 11.372570 2.703401 40 H 7.562742 5.763726 5.178325 14.988801 4.705344 41 H 7.497761 5.193967 5.610039 13.831176 4.698599 42 H 6.362291 3.221417 2.146823 12.977193 3.912257 43 H 3.347241 7.273911 8.612726 7.729489 5.746112 44 H 7.221929 2.096436 2.142938 12.241688 4.891883 45 H 4.092399 8.317084 9.970057 5.620681 7.051865 46 H 2.430336 5.958592 8.112918 5.641334 4.786945 47 H 5.825665 9.765949 11.604342 3.480340 8.839164 48 H 4.823142 7.873820 10.074270 3.484221 7.182983 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857122 4.479928 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438145 4.369269 2.442874 4.868146 5.811502 20 C 4.706359 4.807469 2.431242 4.633207 6.121751 21 C 4.792505 2.524201 3.430300 5.995369 5.368442 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069753 2.784765 5.167178 6.493390 24 C 4.915481 5.510349 6.982244 5.285707 3.572123 25 C 5.581873 3.462155 4.001742 6.490155 6.151975 26 C 6.145426 6.626780 8.271415 6.570689 4.715974 27 C 5.182513 5.790589 6.990103 5.292958 4.101858 28 C 7.329469 7.762118 9.367882 7.628167 5.958462 29 C 6.539927 7.059226 8.253754 6.554754 5.483567 30 C 7.503858 7.955959 9.365199 7.626025 6.284213 31 C 8.875242 9.282500 10.661053 8.923820 7.692957 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893506 4.194700 3.000954 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421653 2.686498 3.747831 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039521 3.415613 5.663727 6.461512 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941630 2.860260 3.751071 6.231002 5.505672 43 H 4.934560 5.319891 7.125695 5.813686 3.485923 44 H 6.436923 4.441727 4.784916 7.210849 7.007909 45 H 6.334628 6.780300 8.538402 6.894952 4.845077 46 H 4.522987 5.212741 6.146621 4.512196 3.689293 47 H 8.269174 8.652933 10.348891 8.608944 6.854173 48 H 6.998266 7.509592 8.502975 6.866338 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188433 6.811790 4.132499 4.810815 22 C 6.622633 7.216203 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707615 1.466548 9.219144 9.076528 25 C 4.522277 4.151361 7.325858 5.119930 4.784049 26 C 9.083249 9.060685 2.503737 10.444411 10.427695 27 C 8.064131 7.477990 2.472177 9.355003 8.845347 28 C 10.270696 10.044788 3.768999 11.622408 11.422490 29 C 9.377956 8.637869 3.748474 10.650237 9.992446 30 C 10.408269 9.860948 4.259104 11.721398 11.230582 31 C 11.749448 11.073396 5.686460 13.046637 12.431118 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116699 4.454790 3.602456 5.440110 5.705746 34 H 2.947729 4.203392 4.621969 4.235533 5.205816 35 H 4.576348 3.790141 4.033836 5.595145 4.953747 36 H 3.408786 2.926057 5.315651 4.184060 3.783260 37 H 4.576540 4.561197 4.306012 5.529211 5.512100 38 H 3.955207 2.860595 4.879348 5.003840 4.168835 39 H 3.341527 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338357 4.694716 7.039702 4.004208 5.209361 43 H 7.534220 8.247877 2.209274 8.878387 9.507502 44 H 5.391292 4.667082 8.066014 5.860544 5.182452 45 H 9.207998 9.454528 2.733926 10.574689 10.798339 46 H 7.300177 6.520095 2.654665 8.544037 7.873867 47 H 11.200696 11.071993 4.642849 12.562484 12.449446 48 H 9.714037 8.717956 4.613318 10.928723 10.035593 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763753 8.794371 0.000000 24 C 7.858194 2.533826 9.730166 0.000000 25 C 2.084630 7.647185 5.213028 8.084676 0.000000 26 C 8.895713 3.025003 11.030073 1.398391 9.195967 27 C 8.066030 3.762966 9.672797 1.398285 7.950453 28 C 9.966181 4.404189 12.122374 2.416914 10.061402 29 C 9.230757 4.943138 10.896709 2.417045 8.932861 30 C 10.122769 5.206366 12.067111 2.792794 9.945864 31 C 11.372029 6.610484 13.330342 4.220170 11.050780 32 H 4.770404 4.224608 4.818666 5.677302 5.910397 33 H 3.242549 3.771770 6.090678 4.619517 3.878423 34 H 2.644512 4.386050 5.191175 5.900058 4.125571 35 H 6.310424 4.835699 5.722504 4.811633 6.487973 36 H 5.977261 5.788441 4.312078 6.337267 6.423216 37 H 6.866087 4.695510 5.916393 5.335343 7.509511 38 H 3.744333 5.583950 5.055369 5.570189 3.224894 39 H 4.676441 7.180693 3.364805 7.310547 4.233842 40 H 4.580505 8.491040 2.155721 9.946748 5.813581 41 H 5.645343 9.351516 2.135856 9.737066 5.297896 42 H 1.077179 6.805482 4.890339 8.200897 3.141137 43 H 7.495852 1.076215 9.760846 2.939876 8.430395 44 H 3.125130 8.496512 5.740729 8.695956 1.076922 45 H 9.011450 2.729078 11.279743 2.155586 9.531894 46 H 7.465833 4.019535 8.764744 2.137951 7.245490 47 H 10.812163 5.065279 13.112441 3.397100 10.965733 48 H 9.583918 5.880745 11.042267 3.397311 9.067711 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111781 8.060188 7.485677 8.364496 33 H 5.684659 4.935818 6.782466 6.166376 6.994897 34 H 6.905700 6.393434 8.135124 7.703941 8.492313 35 H 6.155304 4.567276 7.079528 5.745972 6.908931 36 H 7.641646 6.262165 8.679873 7.488453 8.617482 37 H 6.510016 5.477961 7.585304 6.716402 7.679772 38 H 6.878423 5.241738 7.733333 6.315553 7.492506 39 H 8.692009 6.902658 9.568026 7.970168 9.251653 40 H 11.115094 10.188869 12.341804 11.511519 12.528660 41 H 11.112970 9.373979 12.033267 10.441311 11.732304 42 H 9.172732 8.566258 10.323552 9.787184 10.608047 43 H 2.918232 4.306191 4.251123 5.305738 5.287652 44 H 9.810045 8.420307 10.573004 9.292756 10.339585 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310393 3.326629 0.000000 34 H 9.860020 2.569551 1.773748 0.000000 35 H 8.144494 3.051610 4.221808 4.677293 0.000000 36 H 9.885688 2.507717 4.711254 4.520813 1.771418 37 H 8.978009 2.481677 4.887657 4.824469 1.768631 38 H 8.661094 4.021567 2.530842 3.477142 3.441560 39 H 10.395781 4.260710 4.486808 4.652140 3.443782 40 H 13.880467 4.514211 6.118361 4.702370 6.481135 41 H 12.868361 5.748873 6.554734 6.208337 5.498382 42 H 11.904168 4.686793 3.636821 2.543241 6.701903 43 H 6.621749 5.159313 4.589514 5.146984 5.893660 44 H 11.355615 6.844796 4.764699 5.173443 7.097975 45 H 4.571689 6.838855 5.868018 6.893424 6.637259 46 H 4.588435 5.533691 4.471814 5.918454 3.687675 47 H 2.665328 8.940387 7.657964 8.959211 8.104033 48 H 2.666965 8.006619 6.669961 8.255158 5.947852 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785408 0.000000 39 H 3.030778 4.588936 2.400737 0.000000 40 H 5.012725 6.203715 5.973802 4.938234 0.000000 41 H 4.425031 6.191363 4.726532 2.496964 4.284237 42 H 6.213055 6.990955 4.555215 5.339180 4.216676 43 H 6.831243 5.669364 6.558947 8.232598 9.327575 44 H 7.099283 8.264027 3.743430 4.593962 6.582533 45 H 7.975064 6.751358 7.385604 9.197422 11.158011 46 H 5.407611 4.834128 4.361556 5.890319 9.428236 47 H 9.673612 8.510762 8.750578 10.620954 13.245279 48 H 7.710667 7.101404 6.423402 7.945948 11.846189 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390225 7.451971 0.000000 44 H 5.497811 4.153381 9.283166 0.000000 45 H 11.556152 9.167851 2.260236 10.223854 0.000000 46 H 8.356564 8.027111 4.769046 7.687936 4.279918 47 H 13.081595 11.124418 4.703258 11.485183 2.451355 48 H 10.378804 10.227669 6.322887 9.316536 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472787849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074468524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2278 1760. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3260 2844. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000003498 -0.000002150 2 9 0.000000228 -0.000003795 -0.000001364 3 9 0.000000397 -0.000000410 -0.000001575 4 8 -0.000000031 0.000001470 0.000000500 5 7 -0.000001126 -0.000001926 0.000003068 6 7 0.000000241 0.000000198 -0.000001291 7 7 -0.000000865 -0.000000230 0.000003825 8 7 -0.000001179 -0.000002704 0.000005113 9 7 -0.000000265 0.000005642 0.000001794 10 6 0.000000011 -0.000000443 -0.000000171 11 6 0.000000489 -0.000000654 -0.000002108 12 6 -0.000000322 -0.000002063 0.000001275 13 6 0.000000139 -0.000000375 -0.000000616 14 6 0.000000926 0.000001029 -0.000003473 15 6 0.000000507 -0.000001067 -0.000001767 16 6 0.000000191 -0.000002098 -0.000001124 17 6 0.000000165 0.000001333 -0.000000341 18 6 0.000000159 -0.000000613 -0.000001126 19 6 0.000000308 -0.000002155 -0.000001482 20 6 0.000000207 0.000001329 -0.000000692 21 6 -0.000001023 -0.000003284 0.000003462 22 6 0.000000229 -0.000002541 -0.000001263 23 6 0.000000311 -0.000000406 -0.000001253 24 6 0.000000221 0.000000767 -0.000000468 25 6 -0.000001492 -0.000000608 0.000005085 26 6 0.000000251 0.000000124 -0.000000334 27 6 0.000000121 0.000002743 -0.000000125 28 6 -0.000000037 0.000001409 0.000000063 29 6 0.000000181 0.000003938 0.000000746 30 6 0.000000034 0.000003340 0.000000595 31 6 -0.000000422 0.000004549 0.000001409 32 1 0.000000663 -0.000002025 -0.000002786 33 1 -0.000000480 -0.000001720 0.000001722 34 1 -0.000000317 -0.000003460 0.000000578 35 1 0.000000791 0.000002350 -0.000002793 36 1 0.000001003 0.000001357 -0.000003678 37 1 0.000001260 0.000000767 -0.000004833 38 1 -0.000000446 0.000001551 0.000001866 39 1 0.000000084 0.000002674 0.000000066 40 1 0.000000376 -0.000003515 -0.000001917 41 1 0.000000224 0.000002685 -0.000000538 42 1 -0.000000858 -0.000004605 0.000002691 43 1 0.000000251 -0.000003491 -0.000001342 44 1 -0.000001570 0.000000373 0.000006196 45 1 0.000000129 -0.000001388 -0.000000759 46 1 0.000000103 0.000003163 -0.000000003 47 1 -0.000000069 0.000000848 0.000000265 48 1 -0.000000087 0.000005439 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000068 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -3.18D-11 DEPred=-5.02D-12 R= 6.34D+00 Trust test= 6.34D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00244 0.00331 0.00403 0.00606 Eigenvalues --- 0.00769 0.00952 0.01397 0.01430 0.01590 Eigenvalues --- 0.01848 0.01914 0.01929 0.02104 0.02119 Eigenvalues --- 0.02179 0.02187 0.02209 0.02224 0.02228 Eigenvalues --- 0.02234 0.02252 0.02255 0.02270 0.02284 Eigenvalues --- 0.02294 0.02317 0.02322 0.02331 0.02453 Eigenvalues --- 0.02507 0.02556 0.02616 0.03147 0.04103 Eigenvalues --- 0.04902 0.05172 0.05315 0.05558 0.05680 Eigenvalues --- 0.05780 0.06011 0.06288 0.06614 0.06877 Eigenvalues --- 0.07675 0.08217 0.08528 0.09187 0.12973 Eigenvalues --- 0.14978 0.15359 0.15715 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16024 0.16095 0.16203 0.16915 0.17331 Eigenvalues --- 0.18637 0.19213 0.20288 0.22082 0.22415 Eigenvalues --- 0.22533 0.22818 0.23536 0.23923 0.24215 Eigenvalues --- 0.24682 0.24859 0.24914 0.25020 0.25125 Eigenvalues --- 0.25374 0.25508 0.25851 0.26317 0.27581 Eigenvalues --- 0.28982 0.29377 0.30148 0.31803 0.32576 Eigenvalues --- 0.33044 0.33387 0.33798 0.34580 0.34971 Eigenvalues --- 0.34994 0.35025 0.35272 0.35677 0.35898 Eigenvalues --- 0.35935 0.35977 0.36037 0.36068 0.36109 Eigenvalues --- 0.36149 0.36281 0.36446 0.36550 0.36609 Eigenvalues --- 0.38553 0.40428 0.41823 0.42392 0.42916 Eigenvalues --- 0.43821 0.44662 0.45312 0.45941 0.46630 Eigenvalues --- 0.47231 0.47603 0.47982 0.48303 0.48398 Eigenvalues --- 0.48814 0.49099 0.50095 0.52599 0.52790 Eigenvalues --- 0.53778 0.54724 0.55783 0.56910 0.61055 Eigenvalues --- 0.64934 0.66088 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.88774779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20344 0.79656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00001 0.00000 0.00001 1.96348 D14 -2.24633 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17691 0.00000 0.00001 0.00000 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 -0.00000 -0.00001 1.85360 D64 -1.27816 -0.00000 -0.00001 0.00000 -0.00001 -1.27817 D65 -2.27087 -0.00000 -0.00001 -0.00000 -0.00001 -2.27088 D66 0.88054 -0.00000 -0.00001 0.00000 -0.00001 0.88053 D67 -0.17794 -0.00000 -0.00001 -0.00000 -0.00001 -0.17794 D68 2.97347 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00003 -0.00000 -0.00003 -3.03716 D90 0.10466 -0.00000 -0.00003 0.00000 -0.00003 0.10463 D91 0.11002 -0.00000 -0.00003 -0.00000 -0.00003 0.10999 D92 -3.03137 -0.00000 -0.00003 -0.00000 -0.00003 -3.03140 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.722449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589738 2.604817 2 9 0 -3.553211 -0.922576 1.742786 3 9 0 -6.929472 -0.949139 -1.488809 4 8 0 -0.781924 0.296168 -1.225496 5 7 0 -2.162958 1.985911 0.796592 6 7 0 1.557648 -1.052119 0.242966 7 7 0 -1.952311 2.722397 -0.314897 8 7 0 -3.769999 3.465090 0.788664 9 7 0 8.637556 0.813714 -1.740339 10 6 0 -1.499928 -0.193393 -0.121943 11 6 0 -0.867510 -1.557394 0.270764 12 6 0 -1.362005 0.809634 1.042955 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773080 -2.484149 -0.937952 15 6 0 0.486262 -1.378414 0.890780 16 6 0 -3.928669 -0.756604 0.453168 17 6 0 -3.409644 -0.235982 -1.795242 18 6 0 2.649078 -0.943737 1.072461 19 6 0 -5.261913 -0.947328 0.151715 20 6 0 -4.738705 -0.418099 -2.151152 21 6 0 -3.256398 2.432417 1.429532 22 6 0 2.388544 -1.197900 2.391558 23 6 0 -5.642527 -0.770699 -1.166583 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940962 3.596732 -0.270631 26 6 0 5.117473 -0.564222 1.250493 27 6 0 4.009607 -0.218080 -0.859907 28 6 0 6.324766 -0.207228 0.682292 29 6 0 5.212684 0.139715 -1.438539 30 6 0 6.379295 0.147874 -0.669330 31 6 0 7.625295 0.515441 -1.260755 32 1 0 -1.527380 -1.994836 1.021251 33 1 0 -0.315923 1.101864 1.117525 34 1 0 -1.683424 0.381065 1.987338 35 1 0 -0.090134 -2.060887 -1.669898 36 1 0 -1.751066 -2.613711 -1.398583 37 1 0 -0.399897 -3.460450 -0.633885 38 1 0 -1.005498 1.237542 -1.313781 39 1 0 -2.679808 0.034311 -2.543598 40 1 0 -5.973247 -1.219417 0.915822 41 1 0 -5.075238 -0.290688 -3.168995 42 1 0 -3.627185 1.983682 2.335882 43 1 0 3.062511 -1.175397 3.230307 44 1 0 -3.059317 4.354093 -1.027042 45 1 0 5.093028 -0.845660 2.293871 46 1 0 3.100950 -0.226663 -1.443263 47 1 0 7.228195 -0.204245 1.274661 48 1 0 5.256829 0.414242 -2.482569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531204 4.239820 6.277935 0.000000 5 N 4.945550 3.359670 6.046258 2.975118 0.000000 6 N 2.557851 5.327957 8.662612 3.073736 4.835187 7 N 5.860533 4.481380 6.295266 2.843516 1.349886 8 N 7.010924 4.495438 5.886813 4.798698 2.184174 9 N 9.332348 12.796940 15.668544 9.447726 11.156217 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549326 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165813 6.368741 2.795161 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279797 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238443 9.915077 4.311583 5.640446 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787718 3.382632 5.783001 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036585 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608436 11.058021 5.102001 6.627952 25 C 6.977619 4.985262 6.169045 4.057946 2.083026 26 C 4.699344 8.692038 12.360454 6.455515 7.727475 27 C 4.960115 8.029106 10.981503 4.832895 6.760335 28 C 6.069808 9.960462 13.451354 7.375507 8.767234 29 C 6.275436 9.385638 12.190983 6.000432 7.924919 30 C 6.751811 10.277103 13.379024 7.184314 8.859876 31 C 8.175441 11.663968 14.630046 8.410152 10.109642 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250099 3.869023 7.398555 2.521121 2.072697 34 H 3.180974 2.292464 6.432267 3.337995 2.055081 35 H 4.379218 4.993503 6.931473 2.496352 5.172693 36 H 4.822952 3.996982 5.440113 3.071904 5.113216 37 H 3.908817 4.693907 7.047902 3.822059 5.900636 38 H 5.136290 4.527643 6.317094 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421269 42 H 5.646095 2.967081 5.842500 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066248 6.574372 44 H 7.932426 5.979892 6.581459 4.657537 3.120478 45 H 4.431104 8.664125 12.603963 6.942966 7.931518 46 H 4.882444 7.410335 10.056511 3.923963 6.133609 47 H 6.770411 10.815446 14.444071 8.406141 9.655004 48 H 7.094787 9.861923 12.302532 6.169336 8.262947 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006196 2.252428 0.000000 9 N 7.585508 10.854503 12.937275 0.000000 10 C 3.196770 2.956977 4.400787 10.315138 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553939 2.418860 3.593681 10.379690 1.543397 13 C 4.630221 3.287092 4.147060 11.736182 1.526371 14 C 2.979525 5.374654 6.881582 10.003990 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524844 16 C 5.498290 4.074232 4.237976 12.852525 2.558660 17 C 5.430871 3.614864 4.528174 12.092970 2.539440 18 C 1.375147 6.044674 7.792487 6.845608 4.382222 19 C 6.820977 4.963675 4.701164 14.137765 3.846536 20 C 6.765932 4.582416 4.965891 13.439140 3.828558 21 C 6.060113 2.197218 1.319437 12.415089 3.519537 22 C 2.308266 6.444893 7.889259 7.756889 4.737820 23 C 7.342244 5.152163 5.027053 14.379164 4.311112 24 C 2.445947 6.802155 8.711628 5.379324 5.490860 25 C 6.489459 1.320549 1.351569 11.998637 4.057552 26 C 3.731690 7.951990 9.769125 4.820246 6.768389 27 C 2.814969 6.669925 8.763892 4.822622 5.558793 28 C 4.861302 8.836690 10.742510 3.501494 7.865928 29 C 4.196094 7.698699 9.833979 3.503585 6.848616 30 C 5.051787 8.727512 10.776728 2.586531 7.905584 31 C 6.444747 9.873998 11.947941 1.159155 9.223288 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985760 2.712144 4.198051 9.402936 2.148450 34 H 3.949860 3.294604 3.911755 10.982048 2.193796 35 H 2.718795 5.308817 7.079715 9.189171 2.805569 36 H 4.010092 5.448754 6.768454 10.944748 2.747876 37 H 3.225044 6.382738 7.832263 10.058245 3.485085 38 H 3.773026 2.024603 4.126102 9.661784 1.926789 39 H 5.186647 3.566814 4.905378 11.372574 2.703401 40 H 7.562744 5.763722 5.178328 14.988808 4.705344 41 H 7.497762 5.193961 5.610043 13.831178 4.698599 42 H 6.362301 3.221417 2.146823 12.977222 3.912260 43 H 3.347241 7.273906 8.612720 7.729490 5.746109 44 H 7.221939 2.096436 2.142938 12.241728 4.891884 45 H 4.092402 8.317061 9.970029 5.620680 7.051857 46 H 2.430334 5.958658 8.112982 5.641334 4.786969 47 H 5.825667 9.765942 11.604331 3.480340 8.839161 48 H 4.823141 7.873886 10.074337 3.484221 7.183004 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532274 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377667 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811503 20 C 4.706359 4.807468 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368444 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510361 6.982247 5.285705 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151976 26 C 6.145427 6.626778 8.271414 6.570695 4.715975 27 C 5.182513 5.790621 6.990115 5.292944 4.101858 28 C 7.329470 7.762122 9.367883 7.628170 5.958462 29 C 6.539927 7.059259 8.253766 6.554740 5.483567 30 C 7.503859 7.955978 9.365206 7.626020 6.284214 31 C 8.875243 9.282521 10.661060 8.923814 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732113 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663723 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505675 43 H 4.934560 5.319887 7.125694 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334630 6.780284 8.538396 6.894966 4.845079 46 H 4.522986 5.212788 6.146639 4.512171 3.689293 47 H 8.269176 8.652929 10.348888 8.608951 6.854174 48 H 6.998265 7.509636 8.502991 6.866318 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188436 6.811796 4.132503 4.810818 22 C 6.622634 7.216202 1.368392 7.975536 8.487755 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874288 7.707617 1.466548 9.219148 9.076529 25 C 4.522277 4.151360 7.325865 5.119929 4.784047 26 C 9.083249 9.060682 2.503737 10.444412 10.427693 27 C 8.064143 7.477998 2.472177 9.355013 8.845353 28 C 10.270698 10.044787 3.769000 11.622409 11.422489 29 C 9.377968 8.637877 3.748474 10.650247 9.992452 30 C 10.408276 9.860951 4.259104 11.721404 11.230585 31 C 11.749456 11.073401 5.686460 13.046643 12.431122 32 H 2.760819 3.816951 4.306999 3.974934 4.781511 33 H 4.116698 4.454789 3.602464 5.440109 5.705746 34 H 2.947727 4.203391 4.621977 4.235531 5.205815 35 H 4.576343 3.790137 4.033837 5.595140 4.953743 36 H 3.408781 2.926059 5.315651 4.184054 3.783260 37 H 4.576538 4.561198 4.306009 5.529209 5.512101 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694722 7.039708 4.004216 5.209367 43 H 7.534221 8.247875 2.209275 8.878389 9.507501 44 H 5.391291 4.667081 8.066020 5.860543 5.182449 45 H 9.207993 9.454522 2.733926 10.574686 10.798334 46 H 7.300194 6.520108 2.654665 8.544050 7.873877 47 H 11.200695 11.071989 4.642849 12.562484 12.449443 48 H 9.714052 8.717968 4.613319 10.928736 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858207 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213026 8.084691 0.000000 26 C 8.895708 3.025002 11.030072 1.398391 9.195962 27 C 8.066071 3.762967 9.672803 1.398286 7.950499 28 C 9.966183 4.404188 12.122374 2.416914 10.061405 29 C 9.230800 4.943139 10.896716 2.417045 8.932911 30 C 10.122794 5.206366 12.067115 2.792794 9.945892 31 C 11.372058 6.610484 13.330347 4.220170 11.050813 32 H 4.770405 4.224608 4.818668 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619532 3.878423 34 H 2.644511 4.386051 5.191174 5.900071 4.125571 35 H 6.310426 4.835702 5.722498 4.811632 6.487974 36 H 5.977263 5.788442 4.312075 6.337265 6.423218 37 H 6.866089 4.695513 5.916393 5.335336 7.509513 38 H 3.744335 5.583945 5.055367 5.570195 3.224897 39 H 4.676444 7.180690 3.364805 7.310547 4.233842 40 H 4.580508 8.491042 2.155722 9.946753 5.813580 41 H 5.645346 9.351515 2.135856 9.737066 5.297894 42 H 1.077179 6.805480 4.890346 8.200909 3.141137 43 H 7.495847 1.076215 9.760846 2.939877 8.430389 44 H 3.125130 8.496507 5.740726 8.695971 1.076922 45 H 9.011426 2.729076 11.279739 2.155586 9.531868 46 H 7.465891 4.019537 8.764754 2.137951 7.245558 47 H 10.812154 5.065278 13.112439 3.397100 10.965724 48 H 9.583977 5.880747 11.042277 3.397311 9.067783 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060188 7.485675 8.364496 33 H 5.684656 4.935858 6.782470 6.166416 6.994920 34 H 6.905701 6.393463 8.135130 7.703972 8.492332 35 H 6.155311 4.567263 7.079533 5.745959 6.908927 36 H 7.641651 6.262153 8.679877 7.488442 8.617479 37 H 6.510022 5.477935 7.585306 6.716377 7.679760 38 H 6.878417 5.241766 7.733333 6.315582 7.492521 39 H 8.692006 6.902665 9.568023 7.970176 9.251656 40 H 11.115095 10.188879 12.341806 11.511529 12.528667 41 H 11.112968 9.373983 12.033265 10.441315 11.732306 42 H 9.172727 8.566295 10.323555 9.787224 10.608070 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810039 8.420355 10.573007 9.292809 10.339615 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310419 3.326627 0.000000 34 H 9.860041 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221812 4.677294 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977995 2.481677 4.887658 4.824468 1.768631 38 H 8.661110 4.021567 2.530844 3.477143 3.441561 39 H 10.395784 4.260713 4.486807 4.652139 3.443780 40 H 13.880474 4.514213 6.118361 4.702369 6.481129 41 H 12.868363 5.748876 6.554733 6.208335 5.498378 42 H 11.904194 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589508 5.146984 5.893664 44 H 11.355651 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838858 5.867998 6.893411 6.637274 46 H 4.588434 5.533688 4.471872 5.918495 3.687649 47 H 2.665328 8.940388 7.657959 8.959210 8.104042 48 H 2.666965 8.006617 6.670013 8.255197 5.947832 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030783 4.588939 2.400735 0.000000 40 H 5.012718 6.203712 5.973802 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555218 5.339185 4.216684 43 H 6.831244 5.669367 6.558941 8.232594 9.327577 44 H 7.099285 8.264029 3.743432 4.593961 6.582531 45 H 7.975077 6.751378 7.385588 9.197415 11.158009 46 H 5.407592 4.834087 4.361602 5.890332 9.428249 47 H 9.673619 8.510771 8.750571 10.620949 13.245279 48 H 7.710650 7.101368 6.423444 7.945961 11.846202 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390223 7.451967 0.000000 44 H 5.497807 4.153381 9.283160 0.000000 45 H 11.556147 9.167828 2.260230 10.223826 0.000000 46 H 8.356572 8.027164 4.769049 7.688007 4.279918 47 H 13.081591 11.124410 4.703255 11.485172 2.451355 48 H 10.378811 10.227723 6.322890 9.316613 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467872340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069553070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1327 227. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000003484 -0.000002091 2 9 0.000000208 -0.000003806 -0.000001354 3 9 0.000000386 -0.000000415 -0.000001571 4 8 -0.000000092 0.000001484 0.000000536 5 7 -0.000000718 -0.000001907 0.000002749 6 7 0.000000385 0.000000230 -0.000001284 7 7 -0.000001085 -0.000000256 0.000004023 8 7 -0.000001389 -0.000002422 0.000004873 9 7 -0.000000208 0.000005680 0.000001763 10 6 0.000000037 -0.000000371 -0.000000196 11 6 0.000000517 -0.000000700 -0.000002138 12 6 -0.000000406 -0.000001974 0.000001260 13 6 0.000000145 -0.000000396 -0.000000599 14 6 0.000000923 0.000001059 -0.000003453 15 6 0.000000378 -0.000001100 -0.000001762 16 6 0.000000222 -0.000002098 -0.000001123 17 6 0.000000146 0.000001318 -0.000000367 18 6 0.000000280 -0.000000575 -0.000001025 19 6 0.000000293 -0.000002154 -0.000001477 20 6 0.000000236 0.000001341 -0.000000695 21 6 -0.000001009 -0.000003299 0.000003520 22 6 0.000000285 -0.000002529 -0.000001478 23 6 0.000000301 -0.000000398 -0.000001272 24 6 0.000000128 0.000000736 -0.000000447 25 6 -0.000001286 -0.000000782 0.000005154 26 6 0.000000071 0.000000077 -0.000000394 27 6 0.000000077 0.000002700 0.000000084 28 6 0.000000004 0.000001339 0.000000196 29 6 -0.000000017 0.000003987 0.000000627 30 6 -0.000000015 0.000003315 0.000000695 31 6 -0.000000232 0.000004587 0.000001329 32 1 0.000000633 -0.000002031 -0.000002783 33 1 -0.000000520 -0.000001724 0.000001717 34 1 -0.000000285 -0.000003475 0.000000615 35 1 0.000000806 0.000002360 -0.000002805 36 1 0.000000996 0.000001361 -0.000003683 37 1 0.000001268 0.000000757 -0.000004826 38 1 -0.000000422 0.000001499 0.000001877 39 1 0.000000078 0.000002655 0.000000069 40 1 0.000000354 -0.000003510 -0.000001907 41 1 0.000000236 0.000002675 -0.000000529 42 1 -0.000000917 -0.000004703 0.000002851 43 1 0.000000205 -0.000003508 -0.000001382 44 1 -0.000001590 0.000000349 0.000006237 45 1 0.000000153 -0.000001426 -0.000000799 46 1 0.000000123 0.000003216 -0.000000005 47 1 -0.000000034 0.000000818 0.000000243 48 1 -0.000000063 0.000005499 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= 4.18D-11 DEPred=-2.72D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00146 0.00236 0.00347 0.00386 0.00595 Eigenvalues --- 0.00775 0.00966 0.01395 0.01427 0.01585 Eigenvalues --- 0.01851 0.01915 0.01930 0.02105 0.02119 Eigenvalues --- 0.02179 0.02188 0.02206 0.02223 0.02227 Eigenvalues --- 0.02234 0.02252 0.02255 0.02270 0.02279 Eigenvalues --- 0.02295 0.02317 0.02322 0.02331 0.02452 Eigenvalues --- 0.02502 0.02549 0.02612 0.03125 0.04066 Eigenvalues --- 0.04898 0.05201 0.05311 0.05563 0.05680 Eigenvalues --- 0.05780 0.06022 0.06312 0.06521 0.06890 Eigenvalues --- 0.07676 0.08098 0.08500 0.09206 0.12808 Eigenvalues --- 0.15003 0.15218 0.15709 0.15971 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16015 Eigenvalues --- 0.16025 0.16099 0.16198 0.16892 0.17352 Eigenvalues --- 0.18607 0.19300 0.20225 0.22066 0.22280 Eigenvalues --- 0.22463 0.22782 0.23532 0.23912 0.24193 Eigenvalues --- 0.24676 0.24884 0.24913 0.25015 0.25119 Eigenvalues --- 0.25377 0.25523 0.25854 0.26291 0.27697 Eigenvalues --- 0.28872 0.29386 0.30162 0.31826 0.32558 Eigenvalues --- 0.33088 0.33475 0.33704 0.34577 0.34970 Eigenvalues --- 0.34994 0.35025 0.35266 0.35652 0.35893 Eigenvalues --- 0.35934 0.35965 0.36025 0.36062 0.36107 Eigenvalues --- 0.36145 0.36258 0.36436 0.36547 0.36622 Eigenvalues --- 0.38554 0.40529 0.41855 0.42431 0.42925 Eigenvalues --- 0.43801 0.44364 0.45291 0.45925 0.46650 Eigenvalues --- 0.47242 0.47624 0.47986 0.48292 0.48369 Eigenvalues --- 0.48818 0.49079 0.50114 0.52444 0.52805 Eigenvalues --- 0.53730 0.54792 0.55743 0.56720 0.60978 Eigenvalues --- 0.65117 0.66093 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.46064425D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80901 0.19099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 -0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00000 0.00000 1.85361 D64 -1.27817 0.00000 0.00000 -0.00000 0.00000 -1.27817 D65 -2.27088 0.00000 0.00000 0.00000 0.00000 -2.27088 D66 0.88053 0.00000 0.00000 -0.00000 0.00000 0.88053 D67 -0.17794 0.00000 0.00000 0.00000 0.00000 -0.17794 D68 2.97346 0.00000 0.00000 -0.00000 0.00000 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03716 0.00000 0.00001 0.00000 0.00001 -3.03716 D90 0.10463 0.00000 0.00001 0.00000 0.00001 0.10463 D91 0.10999 0.00000 0.00001 0.00000 0.00001 0.11000 D92 -3.03140 0.00000 0.00001 0.00000 0.00001 -3.03139 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.392433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589741 2.604817 2 9 0 -3.553211 -0.922573 1.742787 3 9 0 -6.929472 -0.949139 -1.488807 4 8 0 -0.781924 0.296166 -1.225497 5 7 0 -2.162956 1.985911 0.796590 6 7 0 1.557648 -1.052119 0.242966 7 7 0 -1.952309 2.722396 -0.314900 8 7 0 -3.769996 3.465092 0.788660 9 7 0 8.637554 0.813720 -1.740338 10 6 0 -1.499928 -0.193394 -0.121943 11 6 0 -0.867510 -1.557394 0.270765 12 6 0 -1.362004 0.809634 1.042954 13 6 0 -2.968106 -0.399165 -0.485151 14 6 0 -0.773081 -2.484151 -0.937950 15 6 0 0.486262 -1.378415 0.890781 16 6 0 -3.928669 -0.756603 0.453169 17 6 0 -3.409644 -0.235984 -1.795242 18 6 0 2.649078 -0.943738 1.072461 19 6 0 -5.261913 -0.947326 0.151717 20 6 0 -4.738705 -0.418101 -2.151152 21 6 0 -3.256396 2.432418 1.429530 22 6 0 2.388543 -1.197902 2.391559 23 6 0 -5.642528 -0.770699 -1.166582 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940959 3.596731 -0.270635 26 6 0 5.117473 -0.564228 1.250491 27 6 0 4.009604 -0.218073 -0.859905 28 6 0 6.324766 -0.207233 0.682291 29 6 0 5.212681 0.139724 -1.438536 30 6 0 6.379294 0.147877 -0.669329 31 6 0 7.625293 0.515445 -1.260754 32 1 0 -1.527381 -1.994836 1.021252 33 1 0 -0.315922 1.101863 1.117523 34 1 0 -1.683422 0.381067 1.987337 35 1 0 -0.090134 -2.060890 -1.669897 36 1 0 -1.751067 -2.613713 -1.398582 37 1 0 -0.399898 -3.460452 -0.633883 38 1 0 -1.005498 1.237539 -1.313783 39 1 0 -2.679809 0.034308 -2.543598 40 1 0 -5.973247 -1.219414 0.915824 41 1 0 -5.075239 -0.290691 -3.168994 42 1 0 -3.627182 1.983685 2.335880 43 1 0 3.062511 -1.175399 3.230307 44 1 0 -3.059314 4.354091 -1.027047 45 1 0 5.093030 -0.845673 2.293868 46 1 0 3.100946 -0.226651 -1.443259 47 1 0 7.228197 -0.204255 1.274659 48 1 0 5.256825 0.414257 -2.482565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531206 4.239820 6.277935 0.000000 5 N 4.945553 3.359669 6.046258 2.975118 0.000000 6 N 2.557851 5.327956 8.662612 3.073736 4.835186 7 N 5.860536 4.481379 6.295266 2.843516 1.349886 8 N 7.010927 4.495437 5.886814 4.798698 2.184174 9 N 9.332348 12.796938 15.668543 9.447724 11.156212 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549328 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953261 4.165813 6.368741 2.795161 4.992178 15 C 1.744968 4.153437 7.799989 2.981803 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279797 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238443 9.915077 4.311583 5.640445 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787720 3.382631 5.783002 4.211384 1.339997 22 C 1.711771 5.983406 10.096759 5.036586 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608435 11.058021 5.102000 6.627950 25 C 6.977621 4.985261 6.169045 4.057946 2.083026 26 C 4.699344 8.692038 12.360454 6.455516 7.727476 27 C 4.960115 8.029103 10.981501 4.832891 6.760327 28 C 6.069808 9.960461 13.451354 7.375507 8.767233 29 C 6.275435 9.385635 12.190982 6.000429 7.924911 30 C 6.751811 10.277102 13.379023 7.184313 8.859872 31 C 8.175441 11.663966 14.630045 8.410150 10.109637 32 H 2.791835 2.402987 6.047848 3.294280 4.037422 33 H 3.250102 3.869023 7.398555 2.521121 2.072697 34 H 3.180976 2.292464 6.432268 3.337995 2.055081 35 H 4.379217 4.993503 6.931474 2.496352 5.172692 36 H 4.822951 3.996984 5.440113 3.071904 5.113216 37 H 3.908815 4.693908 7.047902 3.822059 5.900636 38 H 5.136292 4.527643 6.317094 0.971578 2.520604 39 H 6.388346 4.477896 4.487694 2.325495 3.902916 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421270 42 H 5.646097 2.967081 5.842500 4.860723 2.124471 43 H 2.444569 6.785603 11.052645 6.066249 6.574372 44 H 7.932429 5.979891 6.581458 4.657537 3.120478 45 H 4.431104 8.664126 12.603964 6.942968 7.931523 46 H 4.882444 7.410331 10.056509 3.923957 6.133598 47 H 6.770411 10.815446 14.444071 8.406142 9.655005 48 H 7.094786 9.861919 12.302530 6.169332 8.262936 6 7 8 9 10 6 N 0.000000 7 N 5.184397 0.000000 8 N 7.006195 2.252428 0.000000 9 N 7.585508 10.854497 12.937268 0.000000 10 C 3.196770 2.956977 4.400787 10.315135 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553937 2.418860 3.593681 10.379686 1.543397 13 C 4.630221 3.287092 4.147060 11.736180 1.526371 14 C 2.979526 5.374654 6.881582 10.003991 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524844 16 C 5.498289 4.074231 4.237976 12.852523 2.558660 17 C 5.430871 3.614865 4.528174 12.092968 2.539440 18 C 1.375147 6.044673 7.792486 6.845608 4.382222 19 C 6.820976 4.963675 4.701164 14.137763 3.846536 20 C 6.765932 4.582417 4.965891 13.439139 3.828558 21 C 6.060111 2.197218 1.319437 12.415083 3.519537 22 C 2.308266 6.444894 7.889259 7.756889 4.737820 23 C 7.342244 5.152163 5.027054 14.379162 4.311112 24 C 2.445947 6.802152 8.711626 5.379324 5.490859 25 C 6.489457 1.320549 1.351569 11.998631 4.057552 26 C 3.731689 7.951992 9.769126 4.820246 6.768389 27 C 2.814969 6.669917 8.763883 4.822621 5.558789 28 C 4.861302 8.836690 10.742510 3.501494 7.865928 29 C 4.196094 7.698690 9.833970 3.503585 6.848613 30 C 5.051787 8.727507 10.776722 2.586531 7.905583 31 C 6.444746 9.873993 11.947934 1.159155 9.223286 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985758 2.712144 4.198051 9.402932 2.148450 34 H 3.949859 3.294604 3.911755 10.982044 2.193796 35 H 2.718795 5.308816 7.079714 9.189172 2.805569 36 H 4.010093 5.448754 6.768454 10.944749 2.747876 37 H 3.225045 6.382737 7.832263 10.058247 3.485085 38 H 3.773025 2.024603 4.126101 9.661781 1.926789 39 H 5.186646 3.566815 4.905378 11.372573 2.703401 40 H 7.562744 5.763722 5.178328 14.988807 4.705344 41 H 7.497762 5.193961 5.610044 13.831177 4.698599 42 H 6.362300 3.221417 2.146823 12.977216 3.912261 43 H 3.347241 7.273907 8.612720 7.729490 5.746109 44 H 7.221938 2.096436 2.142938 12.241721 4.891883 45 H 4.092401 8.317066 9.970034 5.620680 7.051858 46 H 2.430334 5.958646 8.112970 5.641334 4.786964 47 H 5.825666 9.765944 11.604333 3.480340 8.839161 48 H 4.823141 7.873874 10.074324 3.484221 7.183000 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377666 5.854525 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807468 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368444 22 C 3.902421 4.462684 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510359 6.982246 5.285705 3.572123 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626779 8.271414 6.570693 4.715974 27 C 5.182513 5.790615 6.990112 5.292946 4.101858 28 C 7.329470 7.762122 9.367883 7.628170 5.958462 29 C 6.539927 7.059253 8.253764 6.554743 5.483567 30 C 7.503859 7.955974 9.365205 7.626021 6.284214 31 C 8.875242 9.282517 10.661059 8.923815 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149351 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543494 4.880036 40 H 5.157410 5.039520 3.415613 5.663723 6.461514 41 H 5.580453 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505675 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007910 45 H 6.334630 6.780287 8.538397 6.894963 4.845078 46 H 4.522986 5.212779 6.146635 4.512176 3.689293 47 H 8.269175 8.652930 10.348889 8.608949 6.854174 48 H 6.998265 7.509627 8.502988 6.866322 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188437 6.811795 4.132503 4.810819 22 C 6.622633 7.216202 1.368392 7.975536 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707616 1.466548 9.219147 9.076528 25 C 4.522276 4.151360 7.325864 5.119928 4.784047 26 C 9.083250 9.060683 2.503737 10.444412 10.427693 27 C 8.064140 7.477996 2.472177 9.355011 8.845351 28 C 10.270698 10.044787 3.768999 11.622409 11.422489 29 C 9.377965 8.637875 3.748474 10.650244 9.992451 30 C 10.408275 9.860950 4.259104 11.721403 11.230584 31 C 11.749454 11.073399 5.686460 13.046642 12.431121 32 H 2.760819 3.816951 4.306999 3.974934 4.781510 33 H 4.116698 4.454790 3.602463 5.440109 5.705746 34 H 2.947727 4.203391 4.621976 4.235532 5.205815 35 H 4.576344 3.790137 4.033837 5.595141 4.953743 36 H 3.408781 2.926058 5.315651 4.184055 3.783260 37 H 4.576538 4.561198 4.306009 5.529210 5.512100 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694723 7.039707 4.004216 5.209368 43 H 7.534221 8.247875 2.209274 8.878388 9.507501 44 H 5.391290 4.667081 8.066020 5.860542 5.182449 45 H 9.207994 9.454523 2.733926 10.574687 10.798334 46 H 7.300191 6.520105 2.654665 8.544047 7.873874 47 H 11.200696 11.071990 4.642849 12.562484 12.449443 48 H 9.714049 8.717965 4.613319 10.928733 10.035600 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858205 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213026 8.084689 0.000000 26 C 8.895709 3.025002 11.030072 1.398391 9.195963 27 C 8.066063 3.762967 9.672802 1.398285 7.950490 28 C 9.966183 4.404188 12.122374 2.416914 10.061405 29 C 9.230792 4.943139 10.896714 2.417045 8.932902 30 C 10.122789 5.206366 12.067114 2.792794 9.945887 31 C 11.372052 6.610484 13.330345 4.220170 11.050807 32 H 4.770405 4.224607 4.818668 5.677302 5.910397 33 H 3.242547 3.771767 6.090678 4.619530 3.878423 34 H 2.644511 4.386051 5.191174 5.900069 4.125571 35 H 6.310426 4.835702 5.722499 4.811633 6.487974 36 H 5.977263 5.788442 4.312075 6.337266 6.423217 37 H 6.866089 4.695512 5.916393 5.335337 7.509512 38 H 3.744335 5.583946 5.055367 5.570195 3.224896 39 H 4.676445 7.180690 3.364805 7.310546 4.233842 40 H 4.580508 8.491042 2.155722 9.946752 5.813579 41 H 5.645346 9.351515 2.135856 9.737065 5.297894 42 H 1.077179 6.805480 4.890347 8.200907 3.141137 43 H 7.495848 1.076215 9.760846 2.939877 8.430390 44 H 3.125130 8.496508 5.740726 8.695968 1.076922 45 H 9.011431 2.729076 11.279740 2.155586 9.531874 46 H 7.465880 4.019537 8.764752 2.137951 7.245545 47 H 10.812156 5.065278 13.112439 3.397099 10.965726 48 H 9.583965 5.880747 11.042274 3.397311 9.067769 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684657 4.935851 6.782470 6.166409 6.994916 34 H 6.905701 6.393458 8.135129 7.703966 8.492329 35 H 6.155310 4.567266 7.079532 5.745962 6.908928 36 H 7.641650 6.262156 8.679876 7.488444 8.617479 37 H 6.510021 5.477940 7.585305 6.716382 7.679762 38 H 6.878419 5.241761 7.733333 6.315577 7.492518 39 H 8.692006 6.902663 9.568023 7.970174 9.251655 40 H 11.115095 10.188877 12.341806 11.511527 12.528665 41 H 11.112968 9.373982 12.033265 10.441314 11.732305 42 H 9.172728 8.566288 10.323554 9.787216 10.608065 43 H 2.918231 4.306193 4.251122 5.305740 5.287653 44 H 9.810041 8.420346 10.573007 9.292800 10.339610 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310414 3.326627 0.000000 34 H 9.860037 2.569549 1.773748 0.000000 35 H 8.144490 3.051610 4.221812 4.677294 0.000000 36 H 9.885684 2.507716 4.711256 4.520811 1.771418 37 H 8.977997 2.481677 4.887658 4.824468 1.768631 38 H 8.661107 4.021567 2.530844 3.477143 3.441561 39 H 10.395783 4.260713 4.486808 4.652140 3.443780 40 H 13.880472 4.514213 6.118361 4.702369 6.481130 41 H 12.868362 5.748876 6.554734 6.208336 5.498378 42 H 11.904189 4.686794 3.636819 2.543240 6.701906 43 H 6.621749 5.159313 4.589509 5.146984 5.893664 44 H 11.355644 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838857 5.868002 6.893414 6.637272 46 H 4.588434 5.533689 4.471861 5.918487 3.687654 47 H 2.665328 8.940388 7.657960 8.959211 8.104040 48 H 2.666965 8.006617 6.670003 8.255190 5.947836 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030782 4.588938 2.400735 0.000000 40 H 5.012719 6.203713 5.973801 4.938234 0.000000 41 H 4.425032 6.191364 4.726530 2.496964 4.284237 42 H 6.213058 6.990957 4.555218 5.339185 4.216684 43 H 6.831244 5.669366 6.558942 8.232595 9.327577 44 H 7.099285 8.264028 3.743431 4.593962 6.582531 45 H 7.975074 6.751374 7.385591 9.197416 11.158009 46 H 5.407596 4.834095 4.361594 5.890329 9.428247 47 H 9.673617 8.510769 8.750573 10.620949 13.245279 48 H 7.710653 7.101374 6.423436 7.945958 11.846200 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390224 7.451967 0.000000 44 H 5.497808 4.153381 9.283161 0.000000 45 H 11.556148 9.167832 2.260231 10.223832 0.000000 46 H 8.356570 8.027154 4.769048 7.687994 4.279918 47 H 13.081592 11.124411 4.703256 11.485175 2.451355 48 H 10.378809 10.227713 6.322889 9.316598 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468813264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070493987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000003426 -0.000002075 2 9 0.000000207 -0.000003825 -0.000001330 3 9 0.000000381 -0.000000419 -0.000001574 4 8 -0.000000106 0.000001522 0.000000545 5 7 -0.000000515 -0.000001869 0.000002481 6 7 0.000000451 0.000000255 -0.000001286 7 7 -0.000001275 -0.000000259 0.000004187 8 7 -0.000001542 -0.000002252 0.000004768 9 7 -0.000000132 0.000005688 0.000001726 10 6 0.000000040 -0.000000334 -0.000000209 11 6 0.000000519 -0.000000709 -0.000002152 12 6 -0.000000426 -0.000001932 0.000001277 13 6 0.000000143 -0.000000406 -0.000000628 14 6 0.000000918 0.000001048 -0.000003460 15 6 0.000000311 -0.000001158 -0.000001747 16 6 0.000000251 -0.000002090 -0.000001133 17 6 0.000000131 0.000001327 -0.000000369 18 6 0.000000341 -0.000000548 -0.000000933 19 6 0.000000267 -0.000002171 -0.000001473 20 6 0.000000259 0.000001350 -0.000000686 21 6 -0.000000971 -0.000003401 0.000003590 22 6 0.000000309 -0.000002543 -0.000001578 23 6 0.000000307 -0.000000391 -0.000001306 24 6 0.000000099 0.000000732 -0.000000432 25 6 -0.000001069 -0.000000878 0.000005134 26 6 0.000000048 0.000000114 -0.000000427 27 6 0.000000098 0.000002670 0.000000113 28 6 -0.000000006 0.000001381 0.000000141 29 6 0.000000043 0.000003950 0.000000651 30 6 0.000000061 0.000003326 0.000000677 31 6 -0.000000447 0.000004533 0.000001432 32 1 0.000000632 -0.000002033 -0.000002776 33 1 -0.000000530 -0.000001737 0.000001722 34 1 -0.000000287 -0.000003494 0.000000637 35 1 0.000000811 0.000002366 -0.000002809 36 1 0.000000996 0.000001362 -0.000003683 37 1 0.000001269 0.000000757 -0.000004824 38 1 -0.000000409 0.000001467 0.000001889 39 1 0.000000064 0.000002657 0.000000083 40 1 0.000000347 -0.000003520 -0.000001896 41 1 0.000000235 0.000002678 -0.000000518 42 1 -0.000000967 -0.000004737 0.000002938 43 1 0.000000184 -0.000003513 -0.000001405 44 1 -0.000001615 0.000000354 0.000006261 45 1 0.000000151 -0.000001392 -0.000000796 46 1 0.000000133 0.000003194 -0.000000019 47 1 -0.000000061 0.000000844 0.000000244 48 1 -0.000000066 0.000005465 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= -3.64D-12 DEPred=-1.39D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00126 0.00242 0.00319 0.00397 0.00606 Eigenvalues --- 0.00772 0.00955 0.01397 0.01429 0.01590 Eigenvalues --- 0.01849 0.01916 0.01929 0.02104 0.02119 Eigenvalues --- 0.02179 0.02187 0.02209 0.02224 0.02228 Eigenvalues --- 0.02234 0.02252 0.02255 0.02270 0.02282 Eigenvalues --- 0.02294 0.02317 0.02322 0.02331 0.02452 Eigenvalues --- 0.02503 0.02551 0.02612 0.03151 0.04104 Eigenvalues --- 0.04902 0.05179 0.05333 0.05562 0.05680 Eigenvalues --- 0.05781 0.06015 0.06297 0.06632 0.06891 Eigenvalues --- 0.07686 0.08228 0.08522 0.09196 0.12947 Eigenvalues --- 0.14981 0.15375 0.15713 0.15971 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16016 Eigenvalues --- 0.16026 0.16095 0.16210 0.16927 0.17332 Eigenvalues --- 0.18651 0.19215 0.20261 0.22085 0.22422 Eigenvalues --- 0.22539 0.22787 0.23543 0.23926 0.24214 Eigenvalues --- 0.24668 0.24858 0.24923 0.25023 0.25122 Eigenvalues --- 0.25365 0.25501 0.25860 0.26299 0.27585 Eigenvalues --- 0.28991 0.29387 0.30158 0.31850 0.32606 Eigenvalues --- 0.33040 0.33412 0.33805 0.34566 0.34971 Eigenvalues --- 0.34991 0.35026 0.35275 0.35671 0.35897 Eigenvalues --- 0.35935 0.35973 0.36037 0.36074 0.36110 Eigenvalues --- 0.36145 0.36237 0.36439 0.36557 0.36625 Eigenvalues --- 0.38555 0.40449 0.41870 0.42419 0.42925 Eigenvalues --- 0.43855 0.44654 0.45261 0.45953 0.46611 Eigenvalues --- 0.47246 0.47728 0.48006 0.48304 0.48356 Eigenvalues --- 0.48747 0.49038 0.50124 0.52476 0.52846 Eigenvalues --- 0.53712 0.54800 0.55838 0.56899 0.61044 Eigenvalues --- 0.65170 0.66142 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.02111258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25818 0.74182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 -0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 0.00000 2.55409 R15 2.19049 0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 -0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 -0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00000 -0.00000 -0.00000 1.85360 D64 -1.27817 -0.00000 -0.00000 -0.00000 -0.00000 -1.27817 D65 -2.27088 -0.00000 -0.00000 -0.00000 -0.00000 -2.27088 D66 0.88053 -0.00000 -0.00000 -0.00000 -0.00000 0.88053 D67 -0.17794 -0.00000 -0.00000 -0.00000 -0.00000 -0.17794 D68 2.97347 -0.00000 -0.00000 -0.00000 -0.00000 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00000 0.00000 -0.00000 -3.03716 D90 0.10463 -0.00000 -0.00000 0.00000 -0.00000 0.10463 D91 0.11000 -0.00000 -0.00000 0.00000 -0.00000 0.11000 D92 -3.03139 -0.00000 -0.00000 0.00000 -0.00000 -3.03140 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.371548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589737 2.604818 2 9 0 -3.553211 -0.922577 1.742786 3 9 0 -6.929471 -0.949140 -1.488810 4 8 0 -0.781924 0.296169 -1.225495 5 7 0 -2.162958 1.985911 0.796592 6 7 0 1.557648 -1.052118 0.242966 7 7 0 -1.952309 2.722397 -0.314896 8 7 0 -3.770000 3.465091 0.788661 9 7 0 8.637556 0.813714 -1.740341 10 6 0 -1.499928 -0.193393 -0.121942 11 6 0 -0.867510 -1.557393 0.270765 12 6 0 -1.362006 0.809634 1.042956 13 6 0 -2.968106 -0.399165 -0.485151 14 6 0 -0.773080 -2.484149 -0.937951 15 6 0 0.486262 -1.378414 0.890781 16 6 0 -3.928669 -0.756605 0.453168 17 6 0 -3.409644 -0.235981 -1.795241 18 6 0 2.649078 -0.943736 1.072461 19 6 0 -5.261913 -0.947329 0.151715 20 6 0 -4.738704 -0.418099 -2.151152 21 6 0 -3.256400 2.432417 1.429530 22 6 0 2.388544 -1.197899 2.391559 23 6 0 -5.642527 -0.770700 -1.166584 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940960 3.596732 -0.270632 26 6 0 5.117473 -0.564224 1.250492 27 6 0 4.009606 -0.218078 -0.859907 28 6 0 6.324766 -0.207231 0.682290 29 6 0 5.212683 0.139717 -1.438538 30 6 0 6.379295 0.147874 -0.669331 31 6 0 7.625295 0.515441 -1.260756 32 1 0 -1.527380 -1.994836 1.021252 33 1 0 -0.315924 1.101864 1.117527 34 1 0 -1.683426 0.381066 1.987339 35 1 0 -0.090134 -2.060886 -1.669897 36 1 0 -1.751066 -2.613711 -1.398582 37 1 0 -0.399897 -3.460450 -0.633884 38 1 0 -1.005497 1.237542 -1.313780 39 1 0 -2.679808 0.034312 -2.543597 40 1 0 -5.973247 -1.219419 0.915821 41 1 0 -5.075237 -0.290687 -3.168995 42 1 0 -3.627188 1.983683 2.335880 43 1 0 3.062512 -1.175395 3.230308 44 1 0 -3.059314 4.354093 -1.027043 45 1 0 5.093030 -0.845665 2.293869 46 1 0 3.100948 -0.226659 -1.443262 47 1 0 7.228196 -0.204249 1.274659 48 1 0 5.256828 0.414246 -2.482568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531204 4.239820 6.277935 0.000000 5 N 4.945551 3.359671 6.046258 2.975118 0.000000 6 N 2.557851 5.327957 8.662612 3.073736 4.835188 7 N 5.860533 4.481382 6.295268 2.843515 1.349886 8 N 7.010925 4.495440 5.886813 4.798697 2.184174 9 N 9.332348 12.796940 15.668543 9.447725 11.156217 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549326 2.879531 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953262 4.165812 6.368740 2.795161 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283214 16 C 5.204052 1.353378 3.579548 3.718636 3.279798 17 C 6.195073 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238444 9.915077 4.311583 5.640447 19 C 6.511872 2.334905 2.339247 4.849051 4.315471 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787719 3.382634 5.783000 4.211383 1.339997 22 C 1.711771 5.983407 10.096760 5.036585 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608436 11.058021 5.102000 6.627953 25 C 6.977619 4.985264 6.169046 4.057945 2.083026 26 C 4.699344 8.692039 12.360454 6.455515 7.727477 27 C 4.960115 8.029105 10.981502 4.832893 6.760333 28 C 6.069808 9.960463 13.451354 7.375507 8.767235 29 C 6.275435 9.385638 12.190982 6.000431 7.924918 30 C 6.751811 10.277104 13.379023 7.184314 8.859876 31 C 8.175441 11.663968 14.630045 8.410151 10.109642 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250098 3.869023 7.398555 2.521121 2.072697 34 H 3.180976 2.292464 6.432267 3.337996 2.055081 35 H 4.379218 4.993502 6.931473 2.496352 5.172692 36 H 4.822952 3.996981 5.440113 3.071904 5.113216 37 H 3.908817 4.693906 7.047902 3.822059 5.900636 38 H 5.136290 4.527644 6.317095 0.971578 2.520604 39 H 6.388345 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574599 2.601858 5.816535 4.980628 41 H 8.294219 5.180873 2.587425 4.749119 5.421269 42 H 5.646098 2.967082 5.842497 4.860722 2.124471 43 H 2.444568 6.785604 11.052646 6.066248 6.574372 44 H 7.932426 5.979894 6.581461 4.657536 3.120478 45 H 4.431104 8.664127 12.603964 6.942967 7.931521 46 H 4.882444 7.410334 10.056509 3.923961 6.133606 47 H 6.770411 10.815447 14.444071 8.406141 9.655006 48 H 7.094786 9.861922 12.302531 6.169335 8.262944 6 7 8 9 10 6 N 0.000000 7 N 5.184398 0.000000 8 N 7.006197 2.252428 0.000000 9 N 7.585508 10.854502 12.937275 0.000000 10 C 3.196770 2.956977 4.400787 10.315137 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553940 2.418860 3.593681 10.379691 1.543397 13 C 4.630221 3.287093 4.147060 11.736181 1.526371 14 C 2.979525 5.374654 6.881582 10.003989 2.538059 15 C 1.293832 4.921071 6.448700 8.841482 2.524844 16 C 5.498290 4.074234 4.237977 12.852525 2.558660 17 C 5.430871 3.614865 4.528172 12.092969 2.539440 18 C 1.375147 6.044673 7.792487 6.845608 4.382222 19 C 6.820977 4.963677 4.701165 14.137764 3.846536 20 C 6.765932 4.582417 4.965889 13.439139 3.828558 21 C 6.060114 2.197218 1.319437 12.415090 3.519536 22 C 2.308266 6.444892 7.889259 7.756889 4.737820 23 C 7.342244 5.152165 5.027053 14.379163 4.311112 24 C 2.445947 6.802153 8.711628 5.379324 5.490860 25 C 6.489458 1.320549 1.351569 11.998636 4.057552 26 C 3.731689 7.951990 9.769127 4.820246 6.768389 27 C 2.814969 6.669922 8.763890 4.822621 5.558792 28 C 4.861302 8.836690 10.742512 3.501494 7.865929 29 C 4.196094 7.698696 9.833977 3.503585 6.848616 30 C 5.051786 8.727510 10.776727 2.586531 7.905584 31 C 6.444746 9.873996 11.947940 1.159155 9.223288 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985761 2.712143 4.198051 9.402938 2.148450 34 H 3.949862 3.294604 3.911755 10.982050 2.193796 35 H 2.718795 5.308816 7.079713 9.189170 2.805569 36 H 4.010092 5.448754 6.768453 10.944747 2.747876 37 H 3.225044 6.382737 7.832263 10.058243 3.485085 38 H 3.773025 2.024602 4.126100 9.661783 1.926789 39 H 5.186646 3.566814 4.905375 11.372573 2.703401 40 H 7.562744 5.763724 5.178330 14.988808 4.705344 41 H 7.497762 5.193961 5.610041 13.831177 4.698599 42 H 6.362303 3.221417 2.146823 12.977223 3.912260 43 H 3.347241 7.273904 8.612721 7.729490 5.746109 44 H 7.221938 2.096436 2.142938 12.241725 4.891883 45 H 4.092401 8.317062 9.970033 5.620680 7.051858 46 H 2.430334 5.958654 8.112978 5.641334 4.786968 47 H 5.825666 9.765942 11.604334 3.480340 8.839161 48 H 4.823141 7.873882 10.074334 3.484221 7.183003 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377668 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706360 4.807468 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430302 5.995370 5.368445 22 C 3.902421 4.462684 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510362 6.982247 5.285704 3.572123 25 C 5.581874 3.462156 4.001743 6.490156 6.151976 26 C 6.145427 6.626780 8.271414 6.570693 4.715974 27 C 5.182513 5.790621 6.990114 5.292944 4.101858 28 C 7.329470 7.762124 9.367883 7.628169 5.958462 29 C 6.539927 7.059259 8.253765 6.554740 5.483567 30 C 7.503859 7.955979 9.365206 7.626019 6.284214 31 C 8.875242 9.282522 10.661060 8.923813 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158541 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123256 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751075 6.231004 5.505676 43 H 4.934560 5.319888 7.125694 5.813689 3.485923 44 H 6.436923 4.441727 4.784917 7.210850 7.007909 45 H 6.334630 6.780287 8.538397 6.894964 4.845078 46 H 4.522986 5.212787 6.146637 4.512172 3.689293 47 H 8.269175 8.652932 10.348889 8.608949 6.854174 48 H 6.998265 7.509635 8.502990 6.866318 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188435 6.811797 4.132503 4.810817 22 C 6.622634 7.216202 1.368392 7.975536 8.487755 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874288 7.707616 1.466548 9.219148 9.076528 25 C 4.522278 4.151359 7.325864 5.119931 4.784047 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064142 7.477997 2.472177 9.355012 8.845352 28 C 10.270699 10.044787 3.768999 11.622410 11.422488 29 C 9.377967 8.637876 3.748474 10.650246 9.992451 30 C 10.408276 9.860951 4.259104 11.721404 11.230584 31 C 11.749456 11.073399 5.686460 13.046643 12.431121 32 H 2.760819 3.816952 4.306999 3.974934 4.781511 33 H 4.116698 4.454789 3.602465 5.440109 5.705746 34 H 2.947727 4.203390 4.621979 4.235531 5.205814 35 H 4.576342 3.790137 4.033836 5.595139 4.953742 36 H 3.408780 2.926059 5.315650 4.184053 3.783260 37 H 4.576537 4.561198 4.306009 5.529209 5.512101 38 H 3.955207 2.860594 4.879349 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694720 7.039711 4.004214 5.209365 43 H 7.534222 8.247875 2.209274 8.878389 9.507501 44 H 5.391293 4.667080 8.066019 5.860545 5.182450 45 H 9.207994 9.454522 2.733926 10.574687 10.798334 46 H 7.300193 6.520107 2.654665 8.544049 7.873875 47 H 11.200696 11.071989 4.642849 12.562484 12.449443 48 H 9.714051 8.717967 4.613318 10.928735 10.035601 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858208 2.533826 9.730168 0.000000 25 C 2.084631 7.647180 5.213027 8.084690 0.000000 26 C 8.895710 3.025002 11.030072 1.398391 9.195962 27 C 8.066070 3.762967 9.672803 1.398285 7.950496 28 C 9.966186 4.404188 12.122374 2.416914 10.061406 29 C 9.230799 4.943139 10.896715 2.417045 8.932908 30 C 10.122795 5.206366 12.067114 2.792794 9.945891 31 C 11.372058 6.610484 13.330346 4.220170 11.050812 32 H 4.770405 4.224608 4.818669 5.677302 5.910398 33 H 3.242547 3.771766 6.090678 4.619533 3.878423 34 H 2.644511 4.386053 5.191173 5.900073 4.125571 35 H 6.310425 4.835702 5.722498 4.811632 6.487973 36 H 5.977262 5.788442 4.312075 6.337265 6.423217 37 H 6.866088 4.695513 5.916393 5.335335 7.509512 38 H 3.744334 5.583944 5.055368 5.570195 3.224895 39 H 4.676442 7.180690 3.364805 7.310546 4.233840 40 H 4.580509 8.491043 2.155722 9.946753 5.813583 41 H 5.645343 9.351515 2.135856 9.737065 5.297893 42 H 1.077179 6.805482 4.890344 8.200911 3.141137 43 H 7.495849 1.076215 9.760847 2.939877 8.430388 44 H 3.125130 8.496506 5.740728 8.695969 1.076922 45 H 9.011430 2.729076 11.279740 2.155586 9.531870 46 H 7.465889 4.019537 8.764753 2.137951 7.245553 47 H 10.812157 5.065278 13.112439 3.397099 10.965725 48 H 9.583975 5.880747 11.042275 3.397311 9.067778 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111779 8.060188 7.485675 8.364496 33 H 5.684658 4.935858 6.782472 6.166416 6.994921 34 H 6.905704 6.393464 8.135133 7.703973 8.492334 35 H 6.155310 4.567263 7.079532 5.745959 6.908926 36 H 7.641650 6.262153 8.679876 7.488441 8.617478 37 H 6.510021 5.477935 7.585304 6.716377 7.679759 38 H 6.878417 5.241764 7.733333 6.315580 7.492520 39 H 8.692005 6.902664 9.568023 7.970174 9.251655 40 H 11.115096 10.188878 12.341807 11.511528 12.528667 41 H 11.112967 9.373982 12.033265 10.441314 11.732305 42 H 9.172731 8.566295 10.323558 9.787224 10.608072 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810039 8.420351 10.573007 9.292805 10.339612 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310420 3.326626 0.000000 34 H 9.860043 2.569549 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977993 2.481677 4.887658 4.824469 1.768631 38 H 8.661109 4.021567 2.530844 3.477143 3.441561 39 H 10.395783 4.260714 4.486808 4.652139 3.443780 40 H 13.880474 4.514213 6.118361 4.702368 6.481129 41 H 12.868362 5.748877 6.554733 6.208335 5.498378 42 H 11.904196 4.686795 3.636819 2.543241 6.701906 43 H 6.621749 5.159313 4.589508 5.146986 5.893664 44 H 11.355648 6.844796 4.764700 5.173443 7.097975 45 H 4.571688 6.838858 5.868000 6.893415 6.637273 46 H 4.588434 5.533688 4.471871 5.918495 3.687649 47 H 2.665328 8.940388 7.657962 8.959214 8.104040 48 H 2.666965 8.006616 6.670012 8.255197 5.947832 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588939 2.400735 0.000000 40 H 5.012717 6.203712 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726531 2.496964 4.284237 42 H 6.213056 6.990957 4.555217 5.339182 4.216684 43 H 6.831244 5.669367 6.558940 8.232594 9.327578 44 H 7.099285 8.264028 3.743430 4.593960 6.582535 45 H 7.975075 6.751376 7.385588 9.197415 11.158010 46 H 5.407592 4.834089 4.361599 5.890330 9.428248 47 H 9.673617 8.510769 8.750571 10.620948 13.245280 48 H 7.710650 7.101368 6.423441 7.945959 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.390223 7.451970 0.000000 44 H 5.497807 4.153381 9.283158 0.000000 45 H 11.556147 9.167833 2.260231 10.223827 0.000000 46 H 8.356571 8.027162 4.769049 7.688001 4.279918 47 H 13.081591 11.124414 4.703256 11.485173 2.451355 48 H 10.378809 10.227722 6.322890 9.316607 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467979205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069659932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2375 707. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003463 -0.000002088 2 9 0.000000207 -0.000003800 -0.000001358 3 9 0.000000402 -0.000000410 -0.000001568 4 8 -0.000000074 0.000001440 0.000000535 5 7 -0.000000808 -0.000001949 0.000002907 6 7 0.000000323 0.000000228 -0.000001280 7 7 -0.000001023 -0.000000275 0.000003926 8 7 -0.000001304 -0.000002553 0.000004920 9 7 -0.000000294 0.000005657 0.000001802 10 6 0.000000048 -0.000000391 -0.000000198 11 6 0.000000523 -0.000000705 -0.000002129 12 6 -0.000000387 -0.000002019 0.000001252 13 6 0.000000143 -0.000000389 -0.000000567 14 6 0.000000926 0.000001060 -0.000003449 15 6 0.000000425 -0.000001107 -0.000001788 16 6 0.000000189 -0.000002105 -0.000001129 17 6 0.000000133 0.000001316 -0.000000380 18 6 0.000000244 -0.000000565 -0.000001071 19 6 0.000000310 -0.000002146 -0.000001483 20 6 0.000000220 0.000001334 -0.000000692 21 6 -0.000001052 -0.000003214 0.000003490 22 6 0.000000276 -0.000002560 -0.000001429 23 6 0.000000295 -0.000000404 -0.000001255 24 6 0.000000147 0.000000743 -0.000000451 25 6 -0.000001398 -0.000000661 0.000005175 26 6 0.000000057 0.000000069 -0.000000379 27 6 0.000000054 0.000002699 0.000000077 28 6 -0.000000015 0.000001302 0.000000331 29 6 -0.000000138 0.000003977 0.000000567 30 6 -0.000000115 0.000003289 0.000000727 31 6 0.000000087 0.000004680 0.000001185 32 1 0.000000634 -0.000002025 -0.000002786 33 1 -0.000000495 -0.000001714 0.000001717 34 1 -0.000000285 -0.000003466 0.000000601 35 1 0.000000806 0.000002358 -0.000002805 36 1 0.000000994 0.000001359 -0.000003684 37 1 0.000001266 0.000000762 -0.000004827 38 1 -0.000000431 0.000001528 0.000001875 39 1 0.000000092 0.000002660 0.000000056 40 1 0.000000363 -0.000003506 -0.000001915 41 1 0.000000235 0.000002675 -0.000000536 42 1 -0.000000874 -0.000004671 0.000002778 43 1 0.000000224 -0.000003509 -0.000001360 44 1 -0.000001581 0.000000342 0.000006232 45 1 0.000000158 -0.000001419 -0.000000792 46 1 0.000000130 0.000003212 -0.000000008 47 1 0.000000005 0.000000830 0.000000252 48 1 -0.000000045 0.000005503 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000023 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= 5.46D-12 DEPred=-3.37D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 9.63D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00145 0.00233 0.00352 0.00387 0.00596 Eigenvalues --- 0.00770 0.00965 0.01392 0.01426 0.01586 Eigenvalues --- 0.01851 0.01915 0.01930 0.02105 0.02119 Eigenvalues --- 0.02180 0.02187 0.02208 0.02222 0.02227 Eigenvalues --- 0.02234 0.02251 0.02255 0.02270 0.02279 Eigenvalues --- 0.02295 0.02317 0.02322 0.02331 0.02449 Eigenvalues --- 0.02505 0.02551 0.02612 0.03125 0.04076 Eigenvalues --- 0.04902 0.05211 0.05335 0.05562 0.05680 Eigenvalues --- 0.05781 0.06024 0.06313 0.06548 0.06886 Eigenvalues --- 0.07698 0.08129 0.08506 0.09208 0.12846 Eigenvalues --- 0.14967 0.15239 0.15702 0.15970 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16015 Eigenvalues --- 0.16026 0.16099 0.16197 0.16897 0.17352 Eigenvalues --- 0.18624 0.19290 0.20189 0.22073 0.22324 Eigenvalues --- 0.22466 0.22777 0.23534 0.23910 0.24193 Eigenvalues --- 0.24666 0.24871 0.24917 0.25017 0.25122 Eigenvalues --- 0.25370 0.25524 0.25862 0.26284 0.27673 Eigenvalues --- 0.28884 0.29389 0.30164 0.31849 0.32574 Eigenvalues --- 0.33056 0.33479 0.33734 0.34569 0.34970 Eigenvalues --- 0.34994 0.35027 0.35268 0.35658 0.35899 Eigenvalues --- 0.35934 0.35975 0.36036 0.36074 0.36112 Eigenvalues --- 0.36149 0.36231 0.36431 0.36553 0.36609 Eigenvalues --- 0.38537 0.40548 0.41935 0.42423 0.42931 Eigenvalues --- 0.43808 0.44368 0.45275 0.45911 0.46683 Eigenvalues --- 0.47249 0.47602 0.48015 0.48294 0.48343 Eigenvalues --- 0.48755 0.49038 0.50167 0.52636 0.52836 Eigenvalues --- 0.53779 0.54851 0.55721 0.56728 0.60963 Eigenvalues --- 0.65220 0.66120 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.11968001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45455951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27817 0.00000 0.00000 0.00001 0.00001 -1.27816 D65 -2.27088 0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88053 0.00000 0.00000 0.00001 0.00001 0.88054 D67 -0.17794 0.00000 0.00000 0.00001 0.00001 -0.17793 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 0.00000 0.00000 0.00002 0.00002 -3.03714 D90 0.10463 0.00000 0.00000 0.00002 0.00002 0.10465 D91 0.11000 0.00000 0.00000 0.00002 0.00002 0.11001 D92 -3.03140 0.00000 0.00000 0.00002 0.00002 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.315377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589757 2.604816 2 9 0 -3.553207 -0.922561 1.742793 3 9 0 -6.929477 -0.949133 -1.488793 4 8 0 -0.781924 0.296154 -1.225506 5 7 0 -2.162944 1.985912 0.796579 6 7 0 1.557645 -1.052123 0.242967 7 7 0 -1.952299 2.722391 -0.314915 8 7 0 -3.769981 3.465097 0.788649 9 7 0 8.637545 0.813749 -1.740328 10 6 0 -1.499927 -0.193399 -0.121948 11 6 0 -0.867513 -1.557400 0.270764 12 6 0 -1.361995 0.809633 1.042945 13 6 0 -2.968106 -0.399167 -0.485150 14 6 0 -0.773085 -2.484160 -0.937949 15 6 0 0.486259 -1.378423 0.890781 16 6 0 -3.928668 -0.756597 0.453174 17 6 0 -3.409648 -0.235992 -1.795241 18 6 0 2.649075 -0.943745 1.072462 19 6 0 -5.261914 -0.947317 0.151727 20 6 0 -4.738710 -0.418106 -2.151146 21 6 0 -3.256381 2.432425 1.429521 22 6 0 2.388542 -1.197917 2.391558 23 6 0 -5.642531 -0.770696 -1.166572 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940947 3.596729 -0.270650 26 6 0 5.117472 -0.564246 1.250490 27 6 0 4.009596 -0.218049 -0.859896 28 6 0 6.324764 -0.207244 0.682291 29 6 0 5.212672 0.139755 -1.438525 30 6 0 6.379288 0.147891 -0.669323 31 6 0 7.625286 0.515468 -1.260745 32 1 0 -1.527385 -1.994838 1.021252 33 1 0 -0.315912 1.101859 1.117509 34 1 0 -1.683411 0.381071 1.987331 35 1 0 -0.090136 -2.060902 -1.669895 36 1 0 -1.751070 -2.613720 -1.398581 37 1 0 -0.399906 -3.460462 -0.633878 38 1 0 -1.005496 1.237527 -1.313795 39 1 0 -2.679813 0.034293 -2.543601 40 1 0 -5.973247 -1.219398 0.915837 41 1 0 -5.075246 -0.290701 -3.168989 42 1 0 -3.627165 1.983697 2.335875 43 1 0 3.062510 -1.175416 3.230307 44 1 0 -3.059302 4.354086 -1.027065 45 1 0 5.093032 -0.845711 2.293861 46 1 0 3.100936 -0.226615 -1.443247 47 1 0 7.228197 -0.204279 1.274656 48 1 0 5.256813 0.414307 -2.482549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531213 4.239819 6.277935 0.000000 5 N 4.945560 3.359668 6.046260 2.975118 0.000000 6 N 2.557852 5.327951 8.662612 3.073735 4.835176 7 N 5.860545 4.481377 6.295266 2.843515 1.349886 8 N 7.010934 4.495433 5.886814 4.798698 2.184174 9 N 9.332348 12.796927 15.668542 9.447717 11.156184 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809159 12 C 3.549335 2.879530 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165818 6.368744 2.795159 4.992178 15 C 1.744967 4.153435 7.799988 2.981806 4.283212 16 C 5.204051 1.353377 3.579548 3.718635 3.279796 17 C 6.195074 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238437 9.915076 4.311585 5.640437 19 C 6.511869 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125909 4.593796 21 C 5.787725 3.382629 5.783004 4.211384 1.339997 22 C 1.711771 5.983402 10.096757 5.036592 5.778992 23 C 7.455128 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608427 11.058020 5.101999 6.627936 25 C 6.977630 4.985258 6.169045 4.057946 2.083026 26 C 4.699344 8.692032 12.360453 6.455519 7.727471 27 C 4.960114 8.029092 10.981499 4.832881 6.760297 28 C 6.069808 9.960454 13.451354 7.375508 8.767222 29 C 6.275435 9.385623 12.190980 6.000418 7.924878 30 C 6.751811 10.277092 13.379022 7.184308 8.859848 31 C 8.175441 11.663956 14.630044 8.410144 10.109611 32 H 2.791834 2.402988 6.047845 3.294279 4.037423 33 H 3.250114 3.869023 7.398556 2.521120 2.072697 34 H 3.180980 2.292464 6.432270 3.337995 2.055081 35 H 4.379214 4.993508 6.931481 2.496350 5.172692 36 H 4.822949 3.996992 5.440118 3.071899 5.113217 37 H 3.908809 4.693912 7.047904 3.822057 5.900636 38 H 5.136301 4.527642 6.317093 0.971578 2.520605 39 H 6.388348 4.477896 4.487694 2.325495 3.902919 40 H 6.928405 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421273 42 H 5.646100 2.967078 5.842503 4.860723 2.124471 43 H 2.444569 6.785598 11.052643 6.066256 6.574374 44 H 7.932438 5.979888 6.581457 4.657536 3.120478 45 H 4.431104 8.664123 12.603964 6.942976 7.931528 46 H 4.882443 7.410318 10.056505 3.923940 6.133558 47 H 6.770412 10.815440 14.444071 8.406145 9.655000 48 H 7.094786 9.861905 12.302528 6.169316 8.262894 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006185 2.252428 0.000000 9 N 7.585508 10.854470 12.937236 0.000000 10 C 3.196766 2.956976 4.400787 10.315127 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553927 2.418860 3.593681 10.379664 1.543397 13 C 4.630219 3.287091 4.147060 11.736174 1.526371 14 C 2.979529 5.374653 6.881583 10.003998 2.538059 15 C 1.293832 4.921071 6.448697 8.841483 2.524844 16 C 5.498286 4.074230 4.237974 12.852516 2.558660 17 C 5.430870 3.614866 4.528176 12.092966 2.539440 18 C 1.375147 6.044668 7.792478 6.845608 4.382220 19 C 6.820974 4.963674 4.701162 14.137758 3.846536 20 C 6.765932 4.582418 4.965893 13.439138 3.828558 21 C 6.060101 2.197218 1.319437 12.415052 3.519537 22 C 2.308266 6.444898 7.889259 7.756889 4.737822 23 C 7.342243 5.152163 5.027054 14.379160 4.311112 24 C 2.445946 6.802141 8.711611 5.379324 5.490855 25 C 6.489449 1.320549 1.351569 11.998600 4.057551 26 C 3.731688 7.951990 9.769121 4.820246 6.768388 27 C 2.814969 6.669887 8.763851 4.822622 5.558778 28 C 4.861302 8.836682 10.742498 3.501495 7.865925 29 C 4.196095 7.698657 9.833933 3.503586 6.848602 30 C 5.051786 8.727485 10.776696 2.586532 7.905575 31 C 6.444747 9.873968 11.947904 1.159155 9.223278 32 H 3.318411 4.921193 5.907134 10.901390 2.133739 33 H 2.985745 2.712144 4.198051 9.402905 2.148450 34 H 3.949847 3.294604 3.911755 10.982021 2.193796 35 H 2.718797 5.308815 7.079715 9.189178 2.805569 36 H 4.010095 5.448752 6.768455 10.944755 2.747875 37 H 3.225052 6.382737 7.832263 10.058262 3.485085 38 H 3.773022 2.024603 4.126101 9.661768 1.926788 39 H 5.186647 3.566818 4.905381 11.372572 2.703401 40 H 7.562741 5.763720 5.178325 14.988800 4.705344 41 H 7.497762 5.193963 5.610047 13.831179 4.698599 42 H 6.362288 3.221417 2.146823 12.977185 3.912260 43 H 3.347241 7.273912 8.612722 7.729489 5.746111 44 H 7.221930 2.096436 2.142938 12.241690 4.891882 45 H 4.092400 8.317076 9.970041 5.620681 7.051861 46 H 2.430335 5.958604 8.112927 5.641335 4.786948 47 H 5.825666 9.765943 11.604328 3.480340 8.839161 48 H 4.823142 7.873829 10.074277 3.484222 7.182985 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857124 4.479928 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377658 5.854524 4.257442 2.213532 19 C 4.438145 4.369269 2.442874 4.868148 5.811502 20 C 4.706358 4.807470 2.431242 4.633207 6.121750 21 C 4.792506 2.524201 3.430304 5.995372 5.368441 22 C 3.902421 4.462683 6.132465 4.768220 2.429731 23 C 5.048331 5.069753 2.784765 5.167179 6.493389 24 C 4.915481 5.510345 6.982243 5.285708 3.572123 25 C 5.581873 3.462156 4.001742 6.490156 6.151975 26 C 6.145426 6.626773 8.271413 6.570692 4.715974 27 C 5.182513 5.790590 6.990105 5.292956 4.101858 28 C 7.329469 7.762112 9.367881 7.628170 5.958462 29 C 6.539927 7.059226 8.253756 6.554753 5.483567 30 C 7.503859 7.955955 9.365199 7.626027 6.284214 31 C 8.875242 9.282496 10.661053 8.923822 7.692957 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893506 4.194700 3.000952 35 H 2.150346 4.149350 3.528129 1.086882 2.712024 36 H 2.164070 4.222769 2.686964 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747831 3.732115 39 H 3.706557 3.898859 2.123256 3.543492 4.880036 40 H 5.157410 5.039520 3.415613 5.663729 6.461512 41 H 5.580452 5.721831 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751078 6.231006 5.505671 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784914 7.210849 7.007910 45 H 6.334628 6.780290 8.538399 6.894957 4.845077 46 H 4.522987 5.212746 6.146625 4.512192 3.689293 47 H 8.269175 8.652925 10.348888 8.608948 6.854174 48 H 6.998266 7.509594 8.502978 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740383 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188440 6.811786 4.132503 4.810822 22 C 6.622631 7.216203 1.368392 7.975533 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874282 7.707616 1.466548 9.219143 9.076528 25 C 4.522274 4.151362 7.325858 5.119926 4.784049 26 C 9.083247 9.060684 2.503737 10.444409 10.427694 27 C 8.064132 7.477992 2.472177 9.355005 8.845349 28 C 10.270694 10.044788 3.768999 11.622406 11.422490 29 C 9.377957 8.637871 3.748474 10.650238 9.992449 30 C 10.408268 9.860949 4.259104 11.721398 11.230584 31 C 11.749448 11.073397 5.686460 13.046637 12.431120 32 H 2.760818 3.816947 4.306999 3.974932 4.781506 33 H 4.116699 4.454790 3.602454 5.440110 5.705746 34 H 2.947729 4.203393 4.621965 4.235533 5.205817 35 H 4.576349 3.790141 4.033837 5.595147 4.953748 36 H 3.408788 2.926057 5.315652 4.184062 3.783260 37 H 4.576542 4.561197 4.306013 5.529213 5.512100 38 H 3.955205 2.860594 4.879350 5.003838 4.168833 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338364 4.694725 7.039696 4.004217 5.209371 43 H 7.534218 8.247876 2.209274 8.878385 9.507501 44 H 5.391288 4.667081 8.066015 5.860539 5.182450 45 H 9.207994 9.454527 2.733926 10.574686 10.798337 46 H 7.300180 6.520099 2.654665 8.544040 7.873870 47 H 11.200693 11.071992 4.642849 12.562482 12.449445 48 H 9.714039 8.717959 4.613318 10.928726 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763759 8.794370 0.000000 24 C 7.858188 2.533826 9.730166 0.000000 25 C 2.084630 7.647184 5.213026 8.084676 0.000000 26 C 8.895701 3.025002 11.030072 1.398391 9.195961 27 C 8.066031 3.762966 9.672798 1.398285 7.950458 28 C 9.966170 4.404188 12.122373 2.416914 10.061397 29 C 9.230757 4.943138 10.896711 2.417045 8.932866 30 C 10.122764 5.206366 12.067112 2.792794 9.945863 31 C 11.372023 6.610484 13.330343 4.220170 11.050779 32 H 4.770405 4.224607 4.818664 5.677303 5.910397 33 H 3.242548 3.771769 6.090678 4.619513 3.878424 34 H 2.644511 4.386046 5.191176 5.900053 4.125571 35 H 6.310426 4.835700 5.722505 4.811635 6.487973 36 H 5.977265 5.788441 4.312080 6.337268 6.423216 37 H 6.866089 4.695510 5.916395 5.335344 7.509512 38 H 3.744335 5.583952 5.055367 5.570191 3.224896 39 H 4.676448 7.180693 3.364805 7.310548 4.233845 40 H 4.580507 8.491037 2.155721 9.946747 5.813577 41 H 5.645350 9.351516 2.135856 9.737067 5.297897 42 H 1.077179 6.805475 4.890349 8.200889 3.141137 43 H 7.495847 1.076215 9.760844 2.939876 8.430395 44 H 3.125130 8.496513 5.740725 8.695957 1.076922 45 H 9.011435 2.729077 11.279741 2.155586 9.531884 46 H 7.465840 4.019535 8.764747 2.137951 7.245501 47 H 10.812148 5.065279 13.112439 3.397100 10.965724 48 H 9.583922 5.880746 11.042270 3.397311 9.067721 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364497 33 H 5.684651 4.935819 6.782458 6.166376 6.994892 34 H 6.905691 6.393433 8.135116 7.703940 8.492308 35 H 6.155308 4.567276 7.079532 5.745972 6.908933 36 H 7.641649 6.262164 8.679877 7.488452 8.617484 37 H 6.510021 5.477958 7.585309 6.716401 7.679774 38 H 6.878421 5.241743 7.733332 6.315558 7.492508 39 H 8.692009 6.902661 9.568026 7.970171 9.251655 40 H 11.115092 10.188870 12.341801 11.511520 12.528660 41 H 11.112971 9.373982 12.033268 10.441314 11.732307 42 H 9.172718 8.566257 10.323539 9.787182 10.608039 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810040 8.420314 10.573000 9.292763 10.339586 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310389 3.326630 0.000000 34 H 9.860015 2.569552 1.773748 0.000000 35 H 8.144496 3.051610 4.221807 4.677293 0.000000 36 H 9.885690 2.507717 4.711254 4.520813 1.771418 37 H 8.978011 2.481677 4.887656 4.824469 1.768631 38 H 8.661095 4.021567 2.530844 3.477143 3.441559 39 H 10.395783 4.260709 4.486808 4.652141 3.443781 40 H 13.880466 4.514211 6.118361 4.702370 6.481137 41 H 12.868364 5.748871 6.554734 6.208338 5.498383 42 H 11.904160 4.686795 3.636819 2.543241 6.701907 43 H 6.621749 5.159313 4.589513 5.146980 5.893661 44 H 11.355616 6.844795 4.764700 5.173443 7.097975 45 H 4.571689 6.838856 5.868007 6.893413 6.637265 46 H 4.588435 5.533690 4.471819 5.918457 3.687671 47 H 2.665328 8.940388 7.657954 8.959202 8.104038 48 H 2.666965 8.006619 6.669963 8.255159 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030776 4.588935 2.400736 0.000000 40 H 5.012728 6.203718 5.973800 4.938234 0.000000 41 H 4.425031 6.191362 4.726531 2.496964 4.284237 42 H 6.213062 6.990958 4.555218 5.339189 4.216684 43 H 6.831243 5.669364 6.558950 8.232598 9.327572 44 H 7.099283 8.264027 3.743431 4.593964 6.582527 45 H 7.975069 6.751366 7.385601 9.197421 11.158007 46 H 5.407609 4.834122 4.361565 5.890323 9.428239 47 H 9.673616 8.510768 8.750576 10.620954 13.245275 48 H 7.710665 7.101400 6.423409 7.945953 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.390225 7.451963 0.000000 44 H 5.497810 4.153381 9.283167 0.000000 45 H 11.556151 9.167833 2.260234 10.223845 0.000000 46 H 8.356569 8.027116 4.769047 7.687950 4.279918 47 H 13.081595 11.124401 4.703257 11.485175 2.451355 48 H 10.378808 10.227671 6.322888 9.316548 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472992988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074673689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 361 230. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000003478 -0.000002086 2 9 0.000000219 -0.000003802 -0.000001362 3 9 0.000000367 -0.000000413 -0.000001594 4 8 -0.000000061 0.000001490 0.000000514 5 7 -0.000001163 -0.000001943 0.000003116 6 7 0.000000224 0.000000192 -0.000001241 7 7 -0.000000858 -0.000000253 0.000003850 8 7 -0.000001262 -0.000002732 0.000005114 9 7 -0.000000327 0.000005632 0.000001823 10 6 0.000000021 -0.000000398 -0.000000183 11 6 0.000000503 -0.000000704 -0.000002097 12 6 -0.000000350 -0.000002049 0.000001238 13 6 0.000000095 -0.000000406 -0.000000561 14 6 0.000000919 0.000001051 -0.000003463 15 6 0.000000527 -0.000001046 -0.000001853 16 6 0.000000233 -0.000002065 -0.000001182 17 6 0.000000163 0.000001329 -0.000000331 18 6 0.000000176 -0.000000584 -0.000001135 19 6 0.000000286 -0.000002158 -0.000001503 20 6 0.000000221 0.000001341 -0.000000711 21 6 -0.000000961 -0.000003264 0.000003407 22 6 0.000000231 -0.000002555 -0.000001307 23 6 0.000000340 -0.000000415 -0.000001181 24 6 0.000000198 0.000000758 -0.000000482 25 6 -0.000001421 -0.000000575 0.000005058 26 6 0.000000208 0.000000114 -0.000000358 27 6 0.000000117 0.000002730 -0.000000047 28 6 -0.000000030 0.000001370 0.000000131 29 6 0.000000072 0.000003957 0.000000693 30 6 -0.000000102 0.000003296 0.000000688 31 6 -0.000000143 0.000004622 0.000001277 32 1 0.000000670 -0.000002033 -0.000002785 33 1 -0.000000471 -0.000001727 0.000001723 34 1 -0.000000303 -0.000003447 0.000000583 35 1 0.000000792 0.000002348 -0.000002789 36 1 0.000000997 0.000001354 -0.000003690 37 1 0.000001258 0.000000759 -0.000004831 38 1 -0.000000424 0.000001537 0.000001866 39 1 0.000000084 0.000002672 0.000000056 40 1 0.000000379 -0.000003513 -0.000001915 41 1 0.000000226 0.000002683 -0.000000542 42 1 -0.000000857 -0.000004621 0.000002694 43 1 0.000000251 -0.000003503 -0.000001340 44 1 -0.000001582 0.000000373 0.000006207 45 1 0.000000143 -0.000001414 -0.000000759 46 1 0.000000109 0.000003190 -0.000000004 47 1 -0.000000042 0.000000832 0.000000255 48 1 -0.000000067 0.000005471 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000041 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= -3.00D-11 DEPred=-2.32D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00138 0.00245 0.00315 0.00389 0.00608 Eigenvalues --- 0.00769 0.00953 0.01401 0.01426 0.01590 Eigenvalues --- 0.01850 0.01918 0.01927 0.02103 0.02119 Eigenvalues --- 0.02179 0.02187 0.02208 0.02224 0.02228 Eigenvalues --- 0.02234 0.02252 0.02255 0.02270 0.02281 Eigenvalues --- 0.02295 0.02317 0.02322 0.02331 0.02450 Eigenvalues --- 0.02505 0.02554 0.02615 0.03147 0.04104 Eigenvalues --- 0.04902 0.05193 0.05352 0.05560 0.05680 Eigenvalues --- 0.05781 0.06022 0.06305 0.06628 0.06888 Eigenvalues --- 0.07707 0.08227 0.08498 0.09181 0.12964 Eigenvalues --- 0.14911 0.15367 0.15708 0.15972 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16016 Eigenvalues --- 0.16027 0.16098 0.16209 0.16913 0.17335 Eigenvalues --- 0.18682 0.19202 0.20128 0.22086 0.22413 Eigenvalues --- 0.22531 0.22804 0.23536 0.23921 0.24210 Eigenvalues --- 0.24670 0.24863 0.24915 0.25022 0.25120 Eigenvalues --- 0.25378 0.25498 0.25866 0.26299 0.27599 Eigenvalues --- 0.28967 0.29400 0.30167 0.31864 0.32596 Eigenvalues --- 0.33008 0.33477 0.33825 0.34581 0.34970 Eigenvalues --- 0.34996 0.35028 0.35275 0.35672 0.35901 Eigenvalues --- 0.35935 0.35980 0.36042 0.36088 0.36116 Eigenvalues --- 0.36152 0.36263 0.36443 0.36562 0.36605 Eigenvalues --- 0.38555 0.40401 0.41882 0.42374 0.42922 Eigenvalues --- 0.43834 0.44651 0.45312 0.45867 0.46679 Eigenvalues --- 0.47231 0.47471 0.47991 0.48306 0.48364 Eigenvalues --- 0.48775 0.49068 0.50157 0.52724 0.52853 Eigenvalues --- 0.53792 0.54774 0.55856 0.56899 0.61024 Eigenvalues --- 0.65237 0.66165 1.28838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.30673926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37603331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00003 -0.00003 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00003 -0.00003 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 -0.00006 -0.00006 -3.03720 D90 0.10465 -0.00000 0.00000 -0.00006 -0.00006 0.10459 D91 0.11001 -0.00000 0.00000 -0.00006 -0.00006 0.10995 D92 -3.03138 -0.00000 0.00000 -0.00006 -0.00006 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.711539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589708 2.604817 2 9 0 -3.553216 -0.922603 1.742776 3 9 0 -6.929465 -0.949147 -1.488832 4 8 0 -0.781925 0.296194 -1.225481 5 7 0 -2.162982 1.985908 0.796615 6 7 0 1.557654 -1.052112 0.242961 7 7 0 -1.952330 2.722408 -0.314864 8 7 0 -3.770032 3.465077 0.788690 9 7 0 8.637578 0.813653 -1.740356 10 6 0 -1.499931 -0.193383 -0.121936 11 6 0 -0.867505 -1.557383 0.270761 12 6 0 -1.362022 0.809635 1.042972 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773072 -2.484130 -0.937961 15 6 0 0.486267 -1.378400 0.890777 16 6 0 -3.928670 -0.756618 0.453158 17 6 0 -3.409641 -0.235962 -1.795243 18 6 0 2.649083 -0.943723 1.072457 19 6 0 -5.261912 -0.947347 0.151698 20 6 0 -4.738698 -0.418084 -2.151160 21 6 0 -3.256430 2.432399 1.429551 22 6 0 2.388546 -1.197874 2.391557 23 6 0 -5.642522 -0.770703 -1.166599 24 6 0 3.943398 -0.573154 0.490916 25 6 0 -2.940987 3.596736 -0.270597 26 6 0 5.117472 -0.564171 1.250501 27 6 0 4.009627 -0.218141 -0.859929 28 6 0 6.324768 -0.207193 0.682297 29 6 0 5.212708 0.139638 -1.438563 30 6 0 6.379310 0.147844 -0.669342 31 6 0 7.625314 0.515394 -1.260770 32 1 0 -1.527372 -1.994834 1.021246 33 1 0 -0.315943 1.101872 1.117551 34 1 0 -1.683443 0.381055 1.987349 35 1 0 -0.090130 -2.060859 -1.669906 36 1 0 -1.751058 -2.613694 -1.398591 37 1 0 -0.399882 -3.460430 -0.633901 38 1 0 -1.005501 1.237567 -1.313757 39 1 0 -2.679804 0.034346 -2.543593 40 1 0 -5.973246 -1.219451 0.915799 41 1 0 -5.075229 -0.290661 -3.169002 42 1 0 -3.627221 1.983652 2.335892 43 1 0 3.062512 -1.175367 3.230306 44 1 0 -3.059341 4.354105 -1.027000 45 1 0 5.093018 -0.845556 2.293893 46 1 0 3.100977 -0.226760 -1.443295 47 1 0 7.228190 -0.204172 1.274677 48 1 0 5.256862 0.414115 -2.482606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531190 4.239820 6.277935 0.000000 5 N 4.945534 3.359674 6.046254 2.975118 0.000000 6 N 2.557852 5.327965 8.662615 3.073740 4.835208 7 N 5.860513 4.481387 6.295268 2.843517 1.349886 8 N 7.010909 4.495444 5.886807 4.798697 2.184174 9 N 9.332349 12.796963 15.668553 9.447745 11.156276 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341410 2.383655 3.809159 12 C 3.549310 2.879532 6.363943 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410599 2.824838 14 C 3.953270 4.165803 6.368736 2.795164 4.992178 15 C 1.744968 4.153441 7.799992 2.981799 4.283218 16 C 5.204051 1.353378 3.579548 3.718635 3.279797 17 C 6.195069 3.606891 3.604398 2.740932 3.634363 18 C 2.534874 6.238453 9.915080 4.311581 5.640461 19 C 6.511874 2.334905 2.339247 4.849052 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593786 21 C 5.787704 3.382636 5.782992 4.211383 1.339997 22 C 1.711771 5.983412 10.096762 5.036575 5.778989 23 C 7.455131 3.585072 1.338618 4.976660 4.853898 24 C 3.973641 7.608449 11.058025 5.102006 6.627981 25 C 6.977600 4.985270 6.169044 4.057947 2.083026 26 C 4.699343 8.692044 12.360454 6.455509 7.727478 27 C 4.960117 8.029130 10.981512 4.832922 6.760404 28 C 6.069808 9.960472 13.451356 7.375507 8.767249 29 C 6.275437 9.385664 12.190994 6.000461 7.924994 30 C 6.751812 10.277123 13.379030 7.184329 8.859925 31 C 8.175442 11.663989 14.630053 8.410169 10.109697 32 H 2.791836 2.402983 6.047856 3.294280 4.037421 33 H 3.250076 3.869023 7.398553 2.521122 2.072697 34 H 3.180964 2.292464 6.432263 3.337996 2.055081 35 H 4.379225 4.993495 6.931464 2.496355 5.172694 36 H 4.822958 3.996968 5.440106 3.071911 5.113214 37 H 3.908831 4.693898 7.047900 3.822061 5.900636 38 H 5.136271 4.527646 6.317097 0.971578 2.520604 39 H 6.388340 4.477896 4.487694 2.325495 3.902908 40 H 6.928411 2.574598 2.601859 5.816535 4.980627 41 H 8.294218 5.180873 2.587424 4.749119 5.421261 42 H 5.646086 2.967083 5.842486 4.860721 2.124471 43 H 2.444568 6.785610 11.052649 6.066237 6.574367 44 H 7.932406 5.979901 6.581461 4.657539 3.120478 45 H 4.431103 8.664123 12.603961 6.942949 7.931492 46 H 4.882448 7.410367 10.056524 3.924010 6.133707 47 H 6.770410 10.815451 14.444070 8.406135 9.655004 48 H 7.094789 9.861955 12.302546 6.169377 8.263045 6 7 8 9 10 6 N 0.000000 7 N 5.184415 0.000000 8 N 7.006216 2.252428 0.000000 9 N 7.585509 10.854562 12.937346 0.000000 10 C 3.196779 2.956979 4.400787 10.315159 0.000000 11 C 2.477391 4.453809 5.823917 10.000650 1.553921 12 C 3.553959 2.418860 3.593681 10.379736 1.543397 13 C 4.630227 3.287095 4.147058 11.736198 1.526371 14 C 2.979519 5.374657 6.881581 10.003976 2.538059 15 C 1.293832 4.921072 6.448703 8.841484 2.524844 16 C 5.498295 4.074237 4.237978 12.852542 2.558660 17 C 5.430874 3.614863 4.528165 12.092980 2.539441 18 C 1.375147 6.044682 7.792502 6.845609 4.382226 19 C 6.820981 4.963680 4.701164 14.137780 3.846536 20 C 6.765934 4.582415 4.965880 13.439148 3.828558 21 C 6.060134 2.197218 1.319437 12.415155 3.519536 22 C 2.308266 6.444884 7.889257 7.756890 4.737816 23 C 7.342247 5.152165 5.027048 14.379174 4.311111 24 C 2.445947 6.802178 8.711658 5.379324 5.490870 25 C 6.489476 1.320549 1.351569 11.998704 4.057553 26 C 3.731692 7.951985 9.769127 4.820246 6.768389 27 C 2.814968 6.669996 8.763968 4.822622 5.558820 28 C 4.861304 8.836699 10.742527 3.501494 7.865933 29 C 4.196094 7.698777 9.834064 3.503586 6.848644 30 C 5.051788 8.727558 10.776783 2.586532 7.905601 31 C 6.444748 9.874052 11.948005 1.159155 9.223307 32 H 3.318409 4.921194 5.907134 10.901387 2.133739 33 H 2.985786 2.712142 4.198050 9.402991 2.148451 34 H 3.949882 3.294604 3.911755 10.982095 2.193795 35 H 2.718791 5.308820 7.079713 9.189160 2.805569 36 H 4.010088 5.448759 6.768450 10.944737 2.747876 37 H 3.225032 6.382740 7.832262 10.058216 3.485085 38 H 3.773032 2.024605 4.126102 9.661815 1.926789 39 H 5.186649 3.566810 4.905367 11.372583 2.703402 40 H 7.562749 5.763728 5.178331 14.988824 4.705343 41 H 7.497763 5.193957 5.610030 13.831183 4.698599 42 H 6.362323 3.221417 2.146823 12.977287 3.912258 43 H 3.347241 7.273893 8.612716 7.729492 5.746104 44 H 7.221955 2.096436 2.142938 12.241797 4.891886 45 H 4.092405 8.317025 9.969998 5.620680 7.051846 46 H 2.430332 5.958764 8.113088 5.641334 4.787010 47 H 5.825669 9.765933 11.604330 3.480340 8.839160 48 H 4.823140 7.873994 10.074452 3.484222 7.183041 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064100 1.389564 3.857111 4.479932 17 C 3.532276 3.652598 1.392092 3.569409 4.868055 18 C 3.658646 4.377682 5.854529 4.257438 2.213533 19 C 4.438145 4.369267 2.442874 4.868135 5.811506 20 C 4.706362 4.807465 2.431242 4.633205 6.121752 21 C 4.792506 2.524201 3.430299 5.995368 5.368449 22 C 3.902421 4.462682 6.132464 4.768225 2.429732 23 C 5.048333 5.069749 2.784765 5.167171 6.493393 24 C 4.915482 5.510386 6.982254 5.285699 3.572124 25 C 5.581875 3.462156 4.001744 6.490158 6.151978 26 C 6.145429 6.626783 8.271413 6.570701 4.715976 27 C 5.182513 5.790679 6.990134 5.292920 4.101858 28 C 7.329472 7.762137 9.367886 7.628172 5.958464 29 C 6.539927 7.059319 8.253787 6.554717 5.483567 30 C 7.503860 7.956017 9.365219 7.626009 6.284215 31 C 8.875244 9.282564 10.661075 8.923801 7.692958 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158546 2.616623 34 H 2.714769 1.085744 2.893503 4.194699 3.000966 35 H 2.150346 4.149355 3.528119 1.086882 2.712025 36 H 2.164070 4.222767 2.686956 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421653 2.686499 3.747836 3.732107 39 H 3.706564 3.898855 2.123257 3.543501 4.880036 40 H 5.157409 5.039519 3.415613 5.663713 6.461516 41 H 5.580457 5.721825 3.413911 5.319531 6.971027 42 H 4.941632 2.860260 3.751070 6.230999 5.505682 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436926 4.441727 4.784920 7.210853 7.007911 45 H 6.334634 6.780266 8.538388 6.894985 4.845081 46 H 4.522985 5.212869 6.146668 4.512133 3.689293 47 H 8.269178 8.652932 10.348887 8.608959 6.854176 48 H 6.998265 7.509711 8.503019 6.866284 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402217 4.188426 6.811814 4.132499 4.810807 22 C 6.622636 7.216199 1.368392 7.975540 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707620 1.466548 9.219155 9.076531 25 C 4.522282 4.151356 7.325875 5.119933 4.784042 26 C 9.083252 9.060680 2.503737 10.444414 10.427690 27 C 8.064162 7.478012 2.472178 9.355029 8.845363 28 C 10.270704 10.044787 3.769000 11.622414 11.422488 29 C 9.377989 8.637892 3.748475 10.650264 9.992463 30 C 10.408291 9.860959 4.259105 11.721417 11.230591 31 C 11.749472 11.073410 5.686461 13.046657 12.431129 32 H 2.760821 3.816959 4.306998 3.974938 4.781519 33 H 4.116698 4.454788 3.602481 5.440109 5.705743 34 H 2.947725 4.203387 4.621997 4.235529 5.205811 35 H 4.576334 3.790133 4.033836 5.595130 4.953737 36 H 3.408769 2.926062 5.315649 4.184042 3.783261 37 H 4.576532 4.561201 4.306003 5.529203 5.512102 38 H 3.955210 2.860595 4.879348 5.003843 4.168835 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338359 4.694710 7.039729 4.004207 5.209353 43 H 7.534224 8.247872 2.209275 8.878393 9.507500 44 H 5.391298 4.667079 8.066028 5.860549 5.182447 45 H 9.207989 9.454514 2.733927 10.574684 10.798327 46 H 7.300221 6.520130 2.654666 8.544072 7.873893 47 H 11.200697 11.071985 4.642849 12.562485 12.449439 48 H 9.714079 8.717989 4.613319 10.928758 10.035619 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763748 8.794373 0.000000 24 C 7.858239 2.533826 9.730173 0.000000 25 C 2.084631 7.647173 5.213026 8.084717 0.000000 26 C 8.895714 3.025000 11.030072 1.398391 9.195957 27 C 8.066143 3.762969 9.672815 1.398285 7.950574 28 C 9.966203 4.404187 12.122376 2.416914 10.061416 29 C 9.230879 4.943141 10.896729 2.417045 8.932995 30 C 10.122847 5.206367 12.067123 2.792795 9.945943 31 C 11.372118 6.610485 13.330356 4.220171 11.050874 32 H 4.770403 4.224607 4.818675 5.677301 5.910399 33 H 3.242547 3.771760 6.090676 4.619564 3.878422 34 H 2.644511 4.386057 5.191170 5.900100 4.125571 35 H 6.310424 4.835706 5.722489 4.811628 6.487975 36 H 5.977256 5.788445 4.312068 6.337261 6.423219 37 H 6.866086 4.695518 5.916390 5.335322 7.509514 38 H 3.744335 5.583930 5.055371 5.570203 3.224897 39 H 4.676433 7.180685 3.364805 7.310548 4.233834 40 H 4.580507 8.491047 2.155722 9.946761 5.813586 41 H 5.645332 9.351513 2.135856 9.737066 5.297886 42 H 1.077179 6.805487 4.890333 8.200943 3.141137 43 H 7.495848 1.076215 9.760848 2.939877 8.430379 44 H 3.125130 8.496497 5.740729 8.695994 1.076922 45 H 9.011402 2.729072 11.279736 2.155586 9.531831 46 H 7.465990 4.019541 8.764772 2.137951 7.245666 47 H 10.812158 5.065276 13.112438 3.397100 10.965716 48 H 9.584080 5.880749 11.042294 3.397311 9.067899 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684660 4.935931 6.782488 6.166489 6.994967 34 H 6.905711 6.393518 8.135149 7.704028 8.492372 35 H 6.155320 4.567239 7.079537 5.745936 6.908918 36 H 7.641658 6.262134 8.679879 7.488422 8.617470 37 H 6.510029 5.477892 7.585305 6.716333 7.679737 38 H 6.878406 5.241808 7.733331 6.315627 7.492543 39 H 8.692001 6.902678 9.568021 7.970189 9.251662 40 H 11.115099 10.188895 12.341813 11.511546 12.528680 41 H 11.112964 9.373990 12.033263 10.441323 11.732309 42 H 9.172738 8.566365 10.323578 9.787300 10.608124 43 H 2.918227 4.306197 4.251121 5.305744 5.287655 44 H 9.810031 8.420431 10.573015 9.292896 10.339666 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310470 3.326623 0.000000 34 H 9.860085 2.569545 1.773748 0.000000 35 H 8.144479 3.051610 4.221821 4.677297 0.000000 36 H 9.885673 2.507716 4.711259 4.520806 1.771418 37 H 8.977968 2.481677 4.887661 4.824468 1.768631 38 H 8.661138 4.021567 2.530842 3.477142 3.441564 39 H 10.395792 4.260721 4.486806 4.652136 3.443780 40 H 13.880489 4.514215 6.118360 4.702366 6.481118 41 H 12.868367 5.748885 6.554731 6.208331 5.498373 42 H 11.904255 4.686791 3.636819 2.543240 6.701903 43 H 6.621751 5.159313 4.589500 5.146989 5.893668 44 H 11.355712 6.844798 4.764699 5.173443 7.097979 45 H 4.571688 6.838862 5.867973 6.893401 6.637295 46 H 4.588434 5.533684 4.471973 5.918567 3.687605 47 H 2.665328 8.940389 7.657962 8.959219 8.104052 48 H 2.666965 8.006613 6.670105 8.255267 5.947798 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785411 0.000000 39 H 3.030794 4.588946 2.400735 0.000000 40 H 5.012703 6.203704 5.973805 4.938234 0.000000 41 H 4.425038 6.191369 4.726532 2.496964 4.284237 42 H 6.213047 6.990953 4.555216 5.339173 4.216677 43 H 6.831247 5.669373 6.558925 8.232588 9.327584 44 H 7.099290 8.264031 3.743434 4.593955 6.582540 45 H 7.975094 6.751407 7.385558 9.197405 11.158008 46 H 5.407560 4.834021 4.361674 5.890354 9.428271 47 H 9.673627 8.510780 8.750558 10.620943 13.245282 48 H 7.710620 7.101308 6.423510 7.945981 11.846224 41 42 43 44 45 41 H 0.000000 42 H 6.129689 0.000000 43 H 10.390221 7.451974 0.000000 44 H 5.497802 4.153381 9.283146 0.000000 45 H 11.556141 9.167811 2.260221 10.223784 0.000000 46 H 8.356585 8.027256 4.769055 7.688117 4.279919 47 H 13.081586 11.124419 4.703252 11.485160 2.451353 48 H 10.378823 10.227820 6.322895 9.316735 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458961633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060642391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 -0.000003466 -0.000002183 2 9 0.000000182 -0.000003838 -0.000001396 3 9 0.000000506 -0.000000415 -0.000001514 4 8 0.000000017 0.000001484 0.000000534 5 7 -0.000000408 -0.000002072 0.000002784 6 7 0.000000470 0.000000235 -0.000001260 7 7 -0.000001091 -0.000000414 0.000003949 8 7 -0.000001363 -0.000002494 0.000004694 9 7 -0.000000227 0.000005711 0.000001750 10 6 -0.000000020 -0.000000368 -0.000000224 11 6 0.000000531 -0.000000689 -0.000002164 12 6 -0.000000430 -0.000001860 0.000001289 13 6 0.000000152 -0.000000348 -0.000000642 14 6 0.000000915 0.000001014 -0.000003445 15 6 0.000000384 -0.000001125 -0.000001650 16 6 0.000000068 -0.000002157 -0.000001025 17 6 0.000000156 0.000001262 -0.000000388 18 6 0.000000152 -0.000000565 -0.000001078 19 6 0.000000507 -0.000002131 -0.000001359 20 6 0.000000202 0.000001313 -0.000000642 21 6 -0.000001048 -0.000003097 0.000003488 22 6 0.000000386 -0.000002554 -0.000001471 23 6 0.000000120 -0.000000370 -0.000001500 24 6 0.000000199 0.000000739 -0.000000413 25 6 -0.000001483 -0.000000581 0.000005395 26 6 0.000000064 0.000000067 -0.000000411 27 6 0.000000052 0.000002729 0.000000011 28 6 -0.000000022 0.000001297 0.000000278 29 6 -0.000000103 0.000003979 0.000000678 30 6 -0.000000043 0.000003325 0.000000661 31 6 -0.000000112 0.000004576 0.000001329 32 1 0.000000555 -0.000002021 -0.000002768 33 1 -0.000000532 -0.000001707 0.000001699 34 1 -0.000000261 -0.000003513 0.000000605 35 1 0.000000837 0.000002399 -0.000002829 36 1 0.000001011 0.000001372 -0.000003660 37 1 0.000001270 0.000000778 -0.000004828 38 1 -0.000000479 0.000001467 0.000001884 39 1 0.000000094 0.000002654 0.000000091 40 1 0.000000312 -0.000003503 -0.000001924 41 1 0.000000227 0.000002671 -0.000000523 42 1 -0.000000932 -0.000004702 0.000002886 43 1 0.000000223 -0.000003497 -0.000001403 44 1 -0.000001557 0.000000299 0.000006242 45 1 0.000000134 -0.000001446 -0.000000806 46 1 0.000000116 0.000003216 0.000000029 47 1 -0.000000008 0.000000829 0.000000220 48 1 -0.000000043 0.000005515 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000051 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= 4.55D-12 DEPred=-1.71D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00152 0.00230 0.00356 0.00384 0.00602 Eigenvalues --- 0.00768 0.00962 0.01393 0.01427 0.01588 Eigenvalues --- 0.01853 0.01917 0.01928 0.02105 0.02119 Eigenvalues --- 0.02180 0.02187 0.02209 0.02222 0.02228 Eigenvalues --- 0.02235 0.02251 0.02255 0.02270 0.02279 Eigenvalues --- 0.02295 0.02317 0.02322 0.02331 0.02450 Eigenvalues --- 0.02505 0.02551 0.02623 0.03135 0.04085 Eigenvalues --- 0.04905 0.05195 0.05356 0.05563 0.05681 Eigenvalues --- 0.05781 0.06024 0.06315 0.06620 0.06903 Eigenvalues --- 0.07714 0.08176 0.08495 0.09201 0.12863 Eigenvalues --- 0.14915 0.15311 0.15700 0.15972 0.15992 Eigenvalues --- 0.16001 0.16003 0.16003 0.16010 0.16016 Eigenvalues --- 0.16027 0.16102 0.16203 0.16897 0.17349 Eigenvalues --- 0.18654 0.19264 0.20124 0.22090 0.22384 Eigenvalues --- 0.22481 0.22772 0.23533 0.23904 0.24195 Eigenvalues --- 0.24675 0.24883 0.24920 0.25021 0.25119 Eigenvalues --- 0.25389 0.25533 0.25869 0.26293 0.27685 Eigenvalues --- 0.28928 0.29385 0.30182 0.31873 0.32577 Eigenvalues --- 0.33056 0.33499 0.33767 0.34562 0.34970 Eigenvalues --- 0.34997 0.35029 0.35268 0.35659 0.35899 Eigenvalues --- 0.35935 0.35975 0.36037 0.36077 0.36117 Eigenvalues --- 0.36148 0.36254 0.36452 0.36562 0.36607 Eigenvalues --- 0.38563 0.40498 0.41862 0.42373 0.42928 Eigenvalues --- 0.43828 0.44439 0.45262 0.45904 0.46684 Eigenvalues --- 0.47238 0.47575 0.47993 0.48301 0.48353 Eigenvalues --- 0.48797 0.49084 0.50148 0.52633 0.52856 Eigenvalues --- 0.53743 0.54816 0.55882 0.56826 0.61019 Eigenvalues --- 0.65360 0.66211 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.71784343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51524756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00000 -0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00001 -0.00001 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24633 -0.00000 0.00000 -0.00001 -0.00001 -2.24634 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00002 0.00002 -2.96974 D34 -0.81956 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 -0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 -0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85362 D64 -1.27819 0.00000 0.00000 0.00003 0.00003 -1.27816 D65 -2.27090 0.00000 0.00000 0.00003 0.00003 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88054 D67 -0.17796 0.00000 0.00000 0.00003 0.00003 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97348 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00007 0.00007 -3.03713 D90 0.10459 0.00000 0.00000 0.00007 0.00007 0.10466 D91 0.10995 0.00000 0.00000 0.00007 0.00007 0.11003 D92 -3.03144 0.00000 0.00000 0.00008 0.00008 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00001 0.00001 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00001 -0.00001 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.990372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589763 2.604817 2 9 0 -3.553205 -0.922557 1.742796 3 9 0 -6.929480 -0.949133 -1.488784 4 8 0 -0.781925 0.296147 -1.225509 5 7 0 -2.162938 1.985914 0.796574 6 7 0 1.557643 -1.052123 0.242969 7 7 0 -1.952288 2.722392 -0.314921 8 7 0 -3.769976 3.465097 0.788633 9 7 0 8.637540 0.813763 -1.740324 10 6 0 -1.499926 -0.193401 -0.121948 11 6 0 -0.867514 -1.557402 0.270766 12 6 0 -1.361992 0.809634 1.042941 13 6 0 -2.968107 -0.399169 -0.485148 14 6 0 -0.773086 -2.484164 -0.937946 15 6 0 0.486258 -1.378426 0.890782 16 6 0 -3.928668 -0.756595 0.453178 17 6 0 -3.409650 -0.235995 -1.795238 18 6 0 2.649074 -0.943747 1.072463 19 6 0 -5.261914 -0.947315 0.151733 20 6 0 -4.738713 -0.418109 -2.151142 21 6 0 -3.256378 2.432427 1.429509 22 6 0 2.388542 -1.197923 2.391559 23 6 0 -5.642533 -0.770696 -1.166566 24 6 0 3.943385 -0.573157 0.490926 25 6 0 -2.940937 3.596729 -0.270662 26 6 0 5.117474 -0.564262 1.250487 27 6 0 4.009591 -0.218031 -0.859890 28 6 0 6.324765 -0.207256 0.682289 29 6 0 5.212665 0.139777 -1.438519 30 6 0 6.379284 0.147898 -0.669320 31 6 0 7.625281 0.515478 -1.260742 32 1 0 -1.527387 -1.994839 1.021254 33 1 0 -0.315908 1.101858 1.117503 34 1 0 -1.683407 0.381075 1.987330 35 1 0 -0.090135 -2.060908 -1.669892 36 1 0 -1.751071 -2.613721 -1.398580 37 1 0 -0.399910 -3.460466 -0.633874 38 1 0 -1.005492 1.237522 -1.313798 39 1 0 -2.679816 0.034288 -2.543600 40 1 0 -5.973246 -1.219394 0.915845 41 1 0 -5.075250 -0.290705 -3.168984 42 1 0 -3.627166 1.983698 2.335861 43 1 0 3.062510 -1.175424 3.230307 44 1 0 -3.059289 4.354085 -1.027078 45 1 0 5.093036 -0.845742 2.293854 46 1 0 3.100928 -0.226585 -1.443237 47 1 0 7.228200 -0.204303 1.274650 48 1 0 5.256804 0.414344 -2.482539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531217 4.239819 6.277935 0.000000 5 N 4.945565 3.359671 6.046262 2.975118 0.000000 6 N 2.557852 5.327949 8.662611 3.073734 4.835170 7 N 5.860549 4.481382 6.295275 2.843516 1.349886 8 N 7.010940 4.495434 5.886808 4.798693 2.184174 9 N 9.332348 12.796922 15.668542 9.447714 11.156170 10 C 3.792638 2.867908 5.649728 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549340 2.879531 6.363947 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824841 14 C 3.953256 4.165820 6.368746 2.795157 4.992178 15 C 1.744968 4.153433 7.799987 2.981807 4.283211 16 C 5.204051 1.353378 3.579548 3.718635 3.279799 17 C 6.195076 3.606891 3.604398 2.740931 3.634372 18 C 2.534874 6.238434 9.915075 4.311586 5.640434 19 C 6.511869 2.334905 2.339247 4.849051 4.315473 20 C 7.345990 4.101542 2.349503 4.125909 4.593797 21 C 5.787732 3.382628 5.782997 4.211380 1.339997 22 C 1.711771 5.983400 10.096756 5.036595 5.778994 23 C 7.455127 3.585072 1.338617 4.976659 4.853906 24 C 3.973641 7.608424 11.058019 5.101999 6.627929 25 C 6.977635 4.985262 6.169048 4.057943 2.083026 26 C 4.699344 8.692032 12.360454 6.455522 7.727472 27 C 4.960114 8.029085 10.981497 4.832875 6.760278 28 C 6.069808 9.960453 13.451354 7.375510 8.767220 29 C 6.275434 9.385617 12.190978 6.000412 7.924859 30 C 6.751811 10.277087 13.379021 7.184306 8.859837 31 C 8.175440 11.663951 14.630043 8.410141 10.109598 32 H 2.791834 2.402988 6.047843 3.294279 4.037425 33 H 3.250120 3.869024 7.398556 2.521120 2.072697 34 H 3.180984 2.292466 6.432270 3.337995 2.055082 35 H 4.379211 4.993510 6.931485 2.496350 5.172692 36 H 4.822948 3.996995 5.440120 3.071894 5.113217 37 H 3.908807 4.693912 7.047904 3.822056 5.900636 38 H 5.136304 4.527644 6.317097 0.971578 2.520603 39 H 6.388350 4.477896 4.487694 2.325494 3.902918 40 H 6.928403 2.574599 2.601858 5.816534 4.980630 41 H 8.294220 5.180873 2.587425 4.749118 5.421273 42 H 5.646107 2.967072 5.842489 4.860718 2.124470 43 H 2.444569 6.785597 11.052642 6.066260 6.574377 44 H 7.932442 5.979893 6.581464 4.657534 3.120478 45 H 4.431104 8.664125 12.603965 6.942982 7.931538 46 H 4.882442 7.410309 10.056502 3.923928 6.133531 47 H 6.770412 10.815440 14.444072 8.406149 9.655002 48 H 7.094785 9.861897 12.302525 6.169306 8.262867 6 7 8 9 10 6 N 0.000000 7 N 5.184382 0.000000 8 N 7.006180 2.252428 0.000000 9 N 7.585508 10.854451 12.937220 0.000000 10 C 3.196764 2.956978 4.400783 10.315123 0.000000 11 C 2.477391 4.453808 5.823914 10.000648 1.553921 12 C 3.553922 2.418859 3.593681 10.379654 1.543397 13 C 4.630218 3.287096 4.147054 11.736171 1.526371 14 C 2.979530 5.374653 6.881579 10.004000 2.538058 15 C 1.293832 4.921070 6.448696 8.841482 2.524844 16 C 5.498284 4.074237 4.237971 12.852512 2.558660 17 C 5.430870 3.614871 4.528168 12.092965 2.539440 18 C 1.375147 6.044663 7.792476 6.845608 4.382219 19 C 6.820973 4.963682 4.701159 14.137755 3.846536 20 C 6.765932 4.582424 4.965885 13.439138 3.828558 21 C 6.060096 2.197217 1.319437 12.415040 3.519533 22 C 2.308266 6.444898 7.889263 7.756889 4.737823 23 C 7.342243 5.152171 5.027048 14.379159 4.311112 24 C 2.445947 6.802131 8.711605 5.379324 5.490853 25 C 6.489442 1.320549 1.351569 11.998581 4.057550 26 C 3.731688 7.951988 9.769125 4.820246 6.768390 27 C 2.814970 6.669863 8.763830 4.822622 5.558772 28 C 4.861301 8.836677 10.742499 3.501495 7.865925 29 C 4.196095 7.698632 9.833911 3.503586 6.848595 30 C 5.051786 8.727469 10.776684 2.586532 7.905572 31 C 6.444747 9.873950 11.947890 1.159155 9.223274 32 H 3.318411 4.921196 5.907133 10.901390 2.133739 33 H 2.985739 2.712141 4.198052 9.402893 2.148450 34 H 3.949842 3.294605 3.911757 10.982011 2.193796 35 H 2.718796 5.308815 7.079711 9.189179 2.805570 36 H 4.010095 5.448753 6.768450 10.944756 2.747874 37 H 3.225055 6.382737 7.832260 10.058269 3.485084 38 H 3.773017 2.024603 4.126097 9.661758 1.926789 39 H 5.186647 3.566821 4.905372 11.372572 2.703401 40 H 7.562740 5.763728 5.178324 14.988797 4.705344 41 H 7.497763 5.193970 5.610037 13.831180 4.698599 42 H 6.362284 3.221417 2.146823 12.977175 3.912255 43 H 3.347241 7.273913 8.612728 7.729489 5.746113 44 H 7.221923 2.096436 2.142938 12.241668 4.891882 45 H 4.092399 8.317084 9.970056 5.620681 7.051865 46 H 2.430336 5.958570 8.112897 5.641335 4.786938 47 H 5.825665 9.765942 11.604335 3.480340 8.839162 48 H 4.823143 7.873796 10.074245 3.484221 7.182976 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845096 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857125 4.479927 17 C 3.532272 3.652603 1.392092 3.569409 4.868055 18 C 3.658645 4.377655 5.854523 4.257442 2.213532 19 C 4.438145 4.369270 2.442874 4.868150 5.811501 20 C 4.706358 4.807470 2.431242 4.633209 6.121751 21 C 4.792504 2.524201 3.430298 5.995368 5.368440 22 C 3.902421 4.462685 6.132466 4.768219 2.429732 23 C 5.048330 5.069754 2.784766 5.167181 6.493389 24 C 4.915481 5.510340 6.982242 5.285709 3.572123 25 C 5.581872 3.462155 4.001742 6.490154 6.151974 26 C 6.145426 6.626774 8.271414 6.570689 4.715974 27 C 5.182514 5.790575 6.990100 5.292962 4.101858 28 C 7.329469 7.762110 9.367881 7.628168 5.958462 29 C 6.539927 7.059211 8.253751 6.554758 5.483567 30 C 7.503858 7.955947 9.365197 7.626028 6.284213 31 C 8.875242 9.282487 10.661051 8.923824 7.692957 32 H 1.090878 2.809430 2.625088 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158538 2.616616 34 H 2.714768 1.085744 2.893507 4.194700 3.000951 35 H 2.150346 4.149349 3.528133 1.086882 2.712022 36 H 2.164070 4.222768 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215818 2.421653 2.686499 3.747829 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880038 40 H 5.157410 5.039522 3.415613 5.663731 6.461510 41 H 5.580452 5.721831 3.413911 5.319530 6.971026 42 H 4.941629 2.860260 3.751067 6.231001 5.505669 43 H 4.934560 5.319891 7.125695 5.813685 3.485923 44 H 6.436922 4.441726 4.784916 7.210847 7.007908 45 H 6.334627 6.780298 8.538402 6.894951 4.845076 46 H 4.522987 5.212724 6.146618 4.512202 3.689293 47 H 8.269174 8.652927 10.348890 8.608944 6.854173 48 H 6.998266 7.509575 8.502971 6.866344 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740383 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402213 4.188431 6.811784 4.132498 4.810813 22 C 6.622630 7.216204 1.368392 7.975532 8.487756 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874280 7.707616 1.466548 9.219142 9.076529 25 C 4.522277 4.151361 7.325854 5.119931 4.784049 26 C 9.083247 9.060686 2.503737 10.444409 10.427696 27 C 8.064127 7.477990 2.472177 9.355001 8.845348 28 C 10.270693 10.044789 3.768999 11.622405 11.422492 29 C 9.377952 8.637869 3.748474 10.650234 9.992447 30 C 10.408265 9.860948 4.259104 11.721396 11.230584 31 C 11.749444 11.073397 5.686460 13.046634 12.431120 32 H 2.760816 3.816946 4.306999 3.974930 4.781504 33 H 4.116700 4.454790 3.602450 5.440111 5.705746 34 H 2.947730 4.203393 4.621961 4.235534 5.205817 35 H 4.576352 3.790146 4.033835 5.595151 4.953753 36 H 3.408791 2.926056 5.315651 4.184065 3.783261 37 H 4.576541 4.561197 4.306015 5.529213 5.512100 38 H 3.955208 2.860597 4.879348 5.003841 4.168836 39 H 3.341527 1.079702 6.513796 3.859481 2.144234 40 H 2.146752 3.858636 8.628147 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390154 1.079580 42 H 3.338354 4.694713 7.039695 4.004205 5.209357 43 H 7.534218 8.247878 2.209274 8.878384 9.507502 44 H 5.391293 4.667082 8.066010 5.860546 5.182453 45 H 9.207996 9.454530 2.733926 10.574687 10.798340 46 H 7.300173 6.520094 2.654665 8.544034 7.873867 47 H 11.200694 11.071994 4.642849 12.562482 12.449448 48 H 9.714032 8.717955 4.613318 10.928720 10.035594 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763752 8.794370 0.000000 24 C 7.858184 2.533826 9.730166 0.000000 25 C 2.084630 7.647186 5.213029 8.084667 0.000000 26 C 8.895706 3.025003 11.030073 1.398391 9.195962 27 C 8.066014 3.762965 9.672796 1.398285 7.950435 28 C 9.966171 4.404189 12.122374 2.416914 10.061393 29 C 9.230738 4.943138 10.896709 2.417045 8.932840 30 C 10.122754 5.206366 12.067111 2.792794 9.945848 31 C 11.372012 6.610483 13.330342 4.220170 11.050762 32 H 4.770405 4.224608 4.818663 5.677303 5.910398 33 H 3.242550 3.771771 6.090679 4.619507 3.878422 34 H 2.644513 4.386046 5.191177 5.900048 4.125572 35 H 6.310423 4.835697 5.722510 4.811633 6.487972 36 H 5.977261 5.788440 4.312082 6.337268 6.423214 37 H 6.866086 4.695509 5.916394 5.335348 7.509510 38 H 3.744332 5.583953 5.055371 5.570185 3.224893 39 H 4.676439 7.180696 3.364805 7.310549 4.233842 40 H 4.580504 8.491036 2.155721 9.946745 5.813582 41 H 5.645341 9.351517 2.135856 9.737068 5.297897 42 H 1.077179 6.805480 4.890336 8.200886 3.141137 43 H 7.495853 1.076215 9.760844 2.939876 8.430398 44 H 3.125130 8.496514 5.740731 8.695947 1.076922 45 H 9.011449 2.729078 11.279742 2.155585 9.531895 46 H 7.465813 4.019534 8.764743 2.137951 7.245468 47 H 10.812155 5.065279 13.112441 3.397100 10.965727 48 H 9.583895 5.880745 11.042266 3.397311 9.067686 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111781 8.060188 7.485678 8.364497 33 H 5.684652 4.935800 6.782457 6.166358 6.994882 34 H 6.905691 6.393419 8.135114 7.703926 8.492299 35 H 6.155302 4.567280 7.079528 5.745975 6.908932 36 H 7.641646 6.262168 8.679874 7.488456 8.617484 37 H 6.510018 5.477971 7.585309 6.716413 7.679780 38 H 6.878422 5.241729 7.733331 6.315543 7.492500 39 H 8.692013 6.902660 9.568029 7.970169 9.251656 40 H 11.115091 10.188866 12.341800 11.511515 12.528657 41 H 11.112973 9.373981 12.033270 10.441313 11.732308 42 H 9.172724 8.566242 10.323542 9.787166 10.608031 43 H 2.918233 4.306190 4.251123 5.305738 5.287652 44 H 9.810040 8.420289 10.572996 9.292735 10.339568 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310377 3.326632 0.000000 34 H 9.860006 2.569554 1.773748 0.000000 35 H 8.144496 3.051610 4.221804 4.677293 0.000000 36 H 9.885690 2.507718 4.711252 4.520815 1.771418 37 H 8.978017 2.481676 4.887656 4.824470 1.768631 38 H 8.661086 4.021567 2.530841 3.477142 3.441558 39 H 10.395783 4.260708 4.486808 4.652141 3.443786 40 H 13.880463 4.514210 6.118362 4.702372 6.481140 41 H 12.868365 5.748869 6.554734 6.208338 5.498388 42 H 11.904151 4.686792 3.636822 2.543242 6.701902 43 H 6.621749 5.159313 4.589517 5.146981 5.893658 44 H 11.355596 6.844795 4.764699 5.173444 7.097974 45 H 4.571689 6.838855 5.868017 6.893418 6.637256 46 H 4.588435 5.533692 4.471792 5.918438 3.687682 47 H 2.665328 8.940387 7.657957 8.959202 8.104031 48 H 2.666965 8.006620 6.669939 8.255141 5.947858 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923666 4.785407 0.000000 39 H 3.030774 4.588935 2.400739 0.000000 40 H 5.012731 6.203717 5.973804 4.938234 0.000000 41 H 4.425031 6.191362 4.726534 2.496964 4.284237 42 H 6.213055 6.990954 4.555213 5.339177 4.216674 43 H 6.831242 5.669362 6.558951 8.232601 9.327570 44 H 7.099280 8.264026 3.743429 4.593962 6.582535 45 H 7.975063 6.751357 7.385607 9.197426 11.158007 46 H 5.407616 4.834141 4.361542 5.890319 9.428233 47 H 9.673611 8.510765 8.750577 10.620957 13.245275 48 H 7.710671 7.101417 6.423389 7.945949 11.846186 41 42 43 44 45 41 H 0.000000 42 H 6.129696 0.000000 43 H 10.390226 7.451970 0.000000 44 H 5.497812 4.153381 9.283169 0.000000 45 H 11.556154 9.167848 2.260237 10.223855 0.000000 46 H 8.356566 8.027092 4.769045 7.687914 4.279918 47 H 13.081598 11.124410 4.703258 11.485177 2.451355 48 H 10.378807 10.227648 6.322887 9.316509 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2475253883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2076934537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000345 -0.000003536 -0.000002217 2 9 0.000000237 -0.000003793 -0.000001385 3 9 0.000000344 -0.000000408 -0.000001591 4 8 0.000000036 0.000001584 0.000000404 5 7 -0.000001003 -0.000002008 0.000002714 6 7 0.000000370 0.000000238 -0.000001202 7 7 -0.000001052 -0.000000115 0.000003975 8 7 -0.000001148 -0.000002495 0.000004886 9 7 -0.000000277 0.000005644 0.000001804 10 6 -0.000000032 -0.000000436 -0.000000099 11 6 0.000000514 -0.000000593 -0.000002117 12 6 -0.000000304 -0.000002032 0.000001359 13 6 0.000000122 -0.000000367 -0.000000710 14 6 0.000000919 0.000000995 -0.000003515 15 6 0.000000445 -0.000001069 -0.000001688 16 6 0.000000227 -0.000002069 -0.000001018 17 6 0.000000183 0.000001334 -0.000000327 18 6 0.000000209 -0.000000655 -0.000001083 19 6 0.000000267 -0.000002158 -0.000001479 20 6 0.000000193 0.000001304 -0.000000695 21 6 -0.000000963 -0.000003439 0.000003593 22 6 0.000000299 -0.000002470 -0.000001363 23 6 0.000000392 -0.000000389 -0.000001298 24 6 0.000000179 0.000000737 -0.000000456 25 6 -0.000001419 -0.000000737 0.000005114 26 6 0.000000215 0.000000131 -0.000000426 27 6 0.000000102 0.000002739 -0.000000061 28 6 -0.000000141 0.000001347 0.000000199 29 6 0.000000084 0.000003935 0.000000761 30 6 0.000000001 0.000003349 0.000000609 31 6 -0.000000282 0.000004579 0.000001322 32 1 0.000000669 -0.000002060 -0.000002741 33 1 -0.000000454 -0.000001759 0.000001728 34 1 -0.000000361 -0.000003461 0.000000567 35 1 0.000000775 0.000002347 -0.000002774 36 1 0.000000989 0.000001349 -0.000003683 37 1 0.000001256 0.000000755 -0.000004830 38 1 -0.000000465 0.000001519 0.000001875 39 1 0.000000088 0.000002679 0.000000076 40 1 0.000000378 -0.000003518 -0.000001894 41 1 0.000000209 0.000002686 -0.000000531 42 1 -0.000000960 -0.000004635 0.000002836 43 1 0.000000228 -0.000003483 -0.000001370 44 1 -0.000001582 0.000000357 0.000006222 45 1 0.000000153 -0.000001414 -0.000000756 46 1 0.000000122 0.000003186 -0.000000008 47 1 -0.000000034 0.000000827 0.000000260 48 1 -0.000000076 0.000005479 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000047 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= -2.73D-12 DEPred=-2.99D-11 R= 9.12D-02 Trust test= 9.12D-02 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00136 0.00242 0.00319 0.00389 0.00611 Eigenvalues --- 0.00768 0.00955 0.01407 0.01428 0.01591 Eigenvalues --- 0.01851 0.01919 0.01930 0.02104 0.02120 Eigenvalues --- 0.02179 0.02187 0.02208 0.02224 0.02228 Eigenvalues --- 0.02235 0.02252 0.02255 0.02270 0.02282 Eigenvalues --- 0.02295 0.02316 0.02322 0.02331 0.02452 Eigenvalues --- 0.02508 0.02559 0.02630 0.03151 0.04106 Eigenvalues --- 0.04908 0.05193 0.05368 0.05561 0.05680 Eigenvalues --- 0.05782 0.06025 0.06304 0.06633 0.06886 Eigenvalues --- 0.07734 0.08237 0.08492 0.09189 0.12983 Eigenvalues --- 0.14915 0.15374 0.15709 0.15972 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16028 0.16101 0.16213 0.16922 0.17337 Eigenvalues --- 0.18705 0.19191 0.20137 0.22088 0.22413 Eigenvalues --- 0.22540 0.22816 0.23544 0.23937 0.24221 Eigenvalues --- 0.24670 0.24861 0.24922 0.25026 0.25123 Eigenvalues --- 0.25388 0.25521 0.25872 0.26315 0.27634 Eigenvalues --- 0.28996 0.29408 0.30179 0.31888 0.32586 Eigenvalues --- 0.33028 0.33510 0.33830 0.34574 0.34969 Eigenvalues --- 0.34998 0.35030 0.35276 0.35657 0.35899 Eigenvalues --- 0.35935 0.35979 0.36041 0.36087 0.36122 Eigenvalues --- 0.36148 0.36243 0.36450 0.36569 0.36617 Eigenvalues --- 0.38573 0.40381 0.41828 0.42366 0.42927 Eigenvalues --- 0.43856 0.44623 0.45272 0.45924 0.46657 Eigenvalues --- 0.47234 0.47652 0.47975 0.48309 0.48342 Eigenvalues --- 0.48753 0.49082 0.50129 0.52545 0.52867 Eigenvalues --- 0.53751 0.54769 0.55864 0.56883 0.61009 Eigenvalues --- 0.65374 0.66193 1.28786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.52832762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60450 0.39550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87249 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96347 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24634 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17692 0.00000 0.00000 0.00001 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00001 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00001 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00000 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 -0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00001 0.00000 -0.00001 1.85360 D64 -1.27816 -0.00000 -0.00001 0.00000 -0.00001 -1.27817 D65 -2.27087 -0.00000 -0.00001 0.00000 -0.00001 -2.27088 D66 0.88054 -0.00000 -0.00001 0.00000 -0.00001 0.88053 D67 -0.17793 -0.00000 -0.00001 0.00000 -0.00001 -0.17794 D68 2.97348 -0.00000 -0.00001 0.00000 -0.00001 2.97347 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 -0.00003 -0.00000 -0.00003 -3.03716 D90 0.10466 -0.00000 -0.00003 -0.00000 -0.00003 0.10463 D91 0.11003 -0.00000 -0.00003 0.00000 -0.00003 0.11000 D92 -3.03137 -0.00000 -0.00003 0.00000 -0.00003 -3.03140 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.359121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589742 2.604816 2 9 0 -3.553210 -0.922573 1.742787 3 9 0 -6.929473 -0.949138 -1.488806 4 8 0 -0.781924 0.296166 -1.225498 5 7 0 -2.162955 1.985911 0.796590 6 7 0 1.557647 -1.052120 0.242966 7 7 0 -1.952310 2.722395 -0.314901 8 7 0 -3.769995 3.465092 0.788662 9 7 0 8.637554 0.813721 -1.740336 10 6 0 -1.499928 -0.193394 -0.121944 11 6 0 -0.867510 -1.557395 0.270764 12 6 0 -1.362003 0.809634 1.042953 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773081 -2.484152 -0.937951 15 6 0 0.486261 -1.378416 0.890780 16 6 0 -3.928669 -0.756603 0.453169 17 6 0 -3.409645 -0.235984 -1.795242 18 6 0 2.649078 -0.943739 1.072461 19 6 0 -5.261913 -0.947325 0.151718 20 6 0 -4.738706 -0.418100 -2.151151 21 6 0 -3.256394 2.432419 1.429531 22 6 0 2.388543 -1.197903 2.391558 23 6 0 -5.642528 -0.770698 -1.166581 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940959 3.596731 -0.270634 26 6 0 5.117472 -0.564225 1.250493 27 6 0 4.009605 -0.218075 -0.859905 28 6 0 6.324765 -0.207230 0.682292 29 6 0 5.212682 0.139721 -1.438536 30 6 0 6.379294 0.147877 -0.669329 31 6 0 7.625294 0.515446 -1.260753 32 1 0 -1.527381 -1.994836 1.021251 33 1 0 -0.315921 1.101863 1.117521 34 1 0 -1.683421 0.381066 1.987336 35 1 0 -0.090134 -2.060890 -1.669898 36 1 0 -1.751067 -2.613713 -1.398583 37 1 0 -0.399899 -3.460453 -0.633884 38 1 0 -1.005498 1.237539 -1.313784 39 1 0 -2.679809 0.034308 -2.543599 40 1 0 -5.973247 -1.219413 0.915825 41 1 0 -5.075240 -0.290690 -3.168994 42 1 0 -3.627179 1.983686 2.335882 43 1 0 3.062511 -1.175400 3.230307 44 1 0 -3.059315 4.354091 -1.027046 45 1 0 5.093029 -0.845668 2.293869 46 1 0 3.100948 -0.226656 -1.443261 47 1 0 7.228195 -0.204249 1.274661 48 1 0 5.256827 0.414252 -2.482566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531206 4.239820 6.277935 0.000000 5 N 4.945552 3.359669 6.046258 2.975118 0.000000 6 N 2.557851 5.327956 8.662612 3.073736 4.835185 7 N 5.860536 4.481378 6.295265 2.843515 1.349886 8 N 7.010926 4.495437 5.886814 4.798698 2.184174 9 N 9.332348 12.796937 15.668544 9.447724 11.156211 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809159 12 C 3.549328 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953261 4.165814 6.368742 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981804 4.283214 16 C 5.204051 1.353377 3.579548 3.718635 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238442 9.915077 4.311583 5.640444 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593794 21 C 5.787719 3.382631 5.783003 4.211385 1.339997 22 C 1.711771 5.983405 10.096759 5.036586 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608434 11.058021 5.102001 6.627949 25 C 6.977621 4.985260 6.169044 4.057946 2.083026 26 C 4.699344 8.692037 12.360453 6.455516 7.727474 27 C 4.960115 8.029103 10.981502 4.832893 6.760328 28 C 6.069808 9.960460 13.451354 7.375507 8.767231 29 C 6.275435 9.385635 12.190983 6.000430 7.924912 30 C 6.751811 10.277101 13.379023 7.184313 8.859871 31 C 8.175441 11.663966 14.630046 8.410151 10.109636 32 H 2.791834 2.402987 6.047848 3.294280 4.037422 33 H 3.250102 3.869023 7.398555 2.521121 2.072697 34 H 3.180975 2.292464 6.432268 3.337995 2.055081 35 H 4.379217 4.993504 6.931475 2.496352 5.172693 36 H 4.822951 3.996985 5.440114 3.071903 5.113216 37 H 3.908815 4.693908 7.047903 3.822058 5.900636 38 H 5.136293 4.527643 6.317093 0.971578 2.520605 39 H 6.388346 4.477896 4.487694 2.325495 3.902916 40 H 6.928407 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749119 5.421270 42 H 5.646096 2.967081 5.842502 4.860724 2.124471 43 H 2.444568 6.785602 11.052645 6.066250 6.574372 44 H 7.932429 5.979890 6.581457 4.657537 3.120478 45 H 4.431104 8.664124 12.603963 6.942968 7.931519 46 H 4.882444 7.410332 10.056510 3.923959 6.133601 47 H 6.770411 10.815444 14.444071 8.406142 9.655002 48 H 7.094787 9.861919 12.302532 6.169333 8.262938 6 7 8 9 10 6 N 0.000000 7 N 5.184397 0.000000 8 N 7.006194 2.252428 0.000000 9 N 7.585508 10.854498 12.937267 0.000000 10 C 3.196770 2.956976 4.400788 10.315136 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553937 2.418860 3.593681 10.379685 1.543397 13 C 4.630221 3.287091 4.147061 11.736180 1.526371 14 C 2.979526 5.374653 6.881583 10.003992 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524844 16 C 5.498289 4.074230 4.237976 12.852523 2.558660 17 C 5.430871 3.614864 4.528175 12.092969 2.539440 18 C 1.375147 6.044673 7.792485 6.845608 4.382222 19 C 6.820976 4.963674 4.701164 14.137764 3.846536 20 C 6.765932 4.582416 4.965892 13.439140 3.828558 21 C 6.060111 2.197218 1.319437 12.415082 3.519537 22 C 2.308266 6.444894 7.889258 7.756889 4.737820 23 C 7.342244 5.152162 5.027054 14.379163 4.311112 24 C 2.445947 6.802153 8.711625 5.379324 5.490859 25 C 6.489457 1.320549 1.351569 11.998631 4.057552 26 C 3.731689 7.951990 9.769123 4.820246 6.768389 27 C 2.814969 6.669919 8.763884 4.822622 5.558790 28 C 4.861302 8.836689 10.742507 3.501494 7.865927 29 C 4.196094 7.698692 9.833971 3.503586 6.848614 30 C 5.051787 8.727507 10.776721 2.586532 7.905583 31 C 6.444747 9.873993 11.947933 1.159155 9.223286 32 H 3.318410 4.921193 5.907134 10.901389 2.133739 33 H 2.985757 2.712144 4.198051 9.402930 2.148450 34 H 3.949858 3.294604 3.911755 10.982043 2.193796 35 H 2.718795 5.308816 7.079715 9.189173 2.805569 36 H 4.010093 5.448753 6.768455 10.944750 2.747875 37 H 3.225046 6.382737 7.832264 10.058248 3.485085 38 H 3.773026 2.024603 4.126102 9.661782 1.926789 39 H 5.186647 3.566815 4.905380 11.372574 2.703401 40 H 7.562744 5.763720 5.178327 14.988807 4.705344 41 H 7.497762 5.193961 5.610045 13.831179 4.698599 42 H 6.362299 3.221417 2.146823 12.977214 3.912261 43 H 3.347241 7.273907 8.612719 7.729490 5.746109 44 H 7.221938 2.096436 2.142938 12.241722 4.891883 45 H 4.092401 8.317063 9.970029 5.620681 7.051857 46 H 2.430334 5.958650 8.112973 5.641334 4.786966 47 H 5.825667 9.765942 11.604329 3.480340 8.839161 48 H 4.823142 7.873877 10.074327 3.484222 7.183001 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377665 5.854525 4.257441 2.213533 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807468 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368443 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493390 24 C 4.915481 5.510358 6.982246 5.285705 3.572123 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626776 8.271413 6.570694 4.715974 27 C 5.182513 5.790615 6.990113 5.292946 4.101858 28 C 7.329470 7.762120 9.367882 7.628171 5.958462 29 C 6.539927 7.059253 8.253764 6.554743 5.483567 30 C 7.503859 7.955973 9.365205 7.626022 6.284214 31 C 8.875243 9.282516 10.661059 8.923816 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616618 34 H 2.714768 1.085744 2.893505 4.194699 3.000956 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706559 3.898858 2.123256 3.543494 4.880036 40 H 5.157410 5.039520 3.415613 5.663724 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751078 6.231006 5.505674 43 H 4.934560 5.319887 7.125693 5.813688 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334630 6.780284 8.538396 6.894965 4.845078 46 H 4.522986 5.212781 6.146637 4.512175 3.689293 47 H 8.269175 8.652928 10.348888 8.608951 6.854174 48 H 6.998265 7.509628 8.502989 6.866321 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188438 6.811794 4.132503 4.810820 22 C 6.622633 7.216202 1.368392 7.975535 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874286 7.707616 1.466548 9.219147 9.076529 25 C 4.522275 4.151360 7.325864 5.119927 4.784047 26 C 9.083249 9.060683 2.503737 10.444411 10.427693 27 C 8.064141 7.477997 2.472177 9.355011 8.845353 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377966 8.637877 3.748474 10.650245 9.992452 30 C 10.408275 9.860951 4.259104 11.721403 11.230585 31 C 11.749455 11.073400 5.686460 13.046642 12.431122 32 H 2.760819 3.816950 4.306999 3.974934 4.781510 33 H 4.116698 4.454789 3.602462 5.440109 5.705746 34 H 2.947728 4.203391 4.621974 4.235532 5.205815 35 H 4.576344 3.790138 4.033837 5.595142 4.953744 36 H 3.408782 2.926058 5.315651 4.184056 3.783260 37 H 4.576539 4.561198 4.306010 5.529210 5.512100 38 H 3.955206 2.860593 4.879350 5.003838 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338366 4.694725 7.039705 4.004218 5.209370 43 H 7.534220 8.247875 2.209275 8.878388 9.507501 44 H 5.391289 4.667080 8.066020 5.860541 5.182449 45 H 9.207993 9.454523 2.733926 10.574685 10.798334 46 H 7.300192 6.520107 2.654665 8.544048 7.873876 47 H 11.200695 11.071990 4.642849 12.562483 12.449443 48 H 9.714050 8.717967 4.613319 10.928734 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763758 8.794371 0.000000 24 C 7.858203 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213025 8.084688 0.000000 26 C 8.895705 3.025002 11.030072 1.398391 9.195961 27 C 8.066063 3.762967 9.672803 1.398285 7.950492 28 C 9.966179 4.404188 12.122374 2.416914 10.061404 29 C 9.230792 4.943139 10.896715 2.417045 8.932904 30 C 10.122788 5.206366 12.067114 2.792794 9.945887 31 C 11.372051 6.610484 13.330346 4.220170 11.050808 32 H 4.770405 4.224607 4.818668 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619528 3.878423 34 H 2.644511 4.386049 5.191174 5.900067 4.125571 35 H 6.310427 4.835702 5.722500 4.811633 6.487974 36 H 5.977264 5.788442 4.312076 6.337266 6.423217 37 H 6.866089 4.695513 5.916393 5.335337 7.509512 38 H 3.744336 5.583946 5.055367 5.570195 3.224897 39 H 4.676446 7.180690 3.364805 7.310547 4.233843 40 H 4.580508 8.491041 2.155722 9.946752 5.813578 41 H 5.645348 9.351515 2.135856 9.737066 5.297894 42 H 1.077179 6.805478 4.890349 8.200905 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430390 44 H 3.125130 8.496508 5.740725 8.695969 1.076922 45 H 9.011426 2.729076 11.279739 2.155586 9.531870 46 H 7.465883 4.019537 8.764753 2.137951 7.245549 47 H 10.812151 5.065278 13.112439 3.397100 10.965723 48 H 9.583967 5.880747 11.042276 3.397311 9.067773 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684654 4.935851 6.782467 6.166409 6.994914 34 H 6.905698 6.393458 8.135126 7.703965 8.492327 35 H 6.155311 4.567265 7.079533 5.745961 6.908928 36 H 7.641651 6.262155 8.679877 7.488444 8.617480 37 H 6.510022 5.477939 7.585307 6.716381 7.679763 38 H 6.878418 5.241763 7.733333 6.315578 7.492519 39 H 8.692006 6.902665 9.568024 7.970175 9.251656 40 H 11.115094 10.188877 12.341805 11.511527 12.528665 41 H 11.112968 9.373983 12.033266 10.441315 11.732306 42 H 9.172724 8.566288 10.323550 9.787215 10.608063 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810039 8.420349 10.573006 9.292802 10.339610 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310413 3.326627 0.000000 34 H 9.860036 2.569549 1.773748 0.000000 35 H 8.144491 3.051610 4.221811 4.677294 0.000000 36 H 9.885685 2.507716 4.711256 4.520811 1.771418 37 H 8.977998 2.481677 4.887657 4.824468 1.768631 38 H 8.661108 4.021567 2.530844 3.477143 3.441561 39 H 10.395784 4.260712 4.486808 4.652140 3.443780 40 H 13.880473 4.514212 6.118361 4.702369 6.481131 41 H 12.868364 5.748875 6.554734 6.208336 5.498379 42 H 11.904187 4.686795 3.636818 2.543240 6.701907 43 H 6.621750 5.159313 4.589509 5.146982 5.893664 44 H 11.355645 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838858 5.867998 6.893410 6.637273 46 H 4.588434 5.533688 4.471863 5.918488 3.687652 47 H 2.665328 8.940388 7.657957 8.959208 8.104041 48 H 2.666965 8.006617 6.670004 8.255190 5.947835 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030781 4.588938 2.400735 0.000000 40 H 5.012720 6.203714 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213059 6.990958 4.555218 5.339187 4.216686 43 H 6.831244 5.669367 6.558943 8.232595 9.327576 44 H 7.099285 8.264028 3.743432 4.593962 6.582529 45 H 7.975076 6.751377 7.385590 9.197416 11.158008 46 H 5.407595 4.834093 4.361597 5.890331 9.428248 47 H 9.673619 8.510771 8.750572 10.620950 13.245278 48 H 7.710652 7.101373 6.423438 7.945960 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.390224 7.451964 0.000000 44 H 5.497807 4.153381 9.283161 0.000000 45 H 11.556148 9.167826 2.260231 10.223829 0.000000 46 H 8.356572 8.027156 4.769049 7.687998 4.279918 47 H 13.081592 11.124406 4.703256 11.485173 2.451355 48 H 10.378811 10.227714 6.322890 9.316602 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468795642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070476371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3099 2861. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003460 -0.000002000 2 9 0.000000194 -0.000003791 -0.000001416 3 9 0.000000366 -0.000000416 -0.000001587 4 8 -0.000000074 0.000001476 0.000000533 5 7 -0.000000906 -0.000001876 0.000002899 6 7 0.000000410 0.000000258 -0.000001253 7 7 -0.000001032 -0.000000372 0.000004068 8 7 -0.000001461 -0.000002501 0.000004972 9 7 -0.000000279 0.000005667 0.000001793 10 6 0.000000016 -0.000000367 -0.000000191 11 6 0.000000459 -0.000000721 -0.000002157 12 6 -0.000000432 -0.000001911 0.000001252 13 6 0.000000081 -0.000000440 -0.000000516 14 6 0.000000922 0.000001060 -0.000003446 15 6 0.000000491 -0.000001101 -0.000001840 16 6 0.000000199 -0.000002100 -0.000001166 17 6 0.000000182 0.000001319 -0.000000326 18 6 0.000000155 -0.000000567 -0.000001092 19 6 0.000000364 -0.000002138 -0.000001489 20 6 0.000000194 0.000001338 -0.000000720 21 6 -0.000000819 -0.000003408 0.000003465 22 6 0.000000293 -0.000002569 -0.000001461 23 6 0.000000329 -0.000000409 -0.000001167 24 6 0.000000139 0.000000746 -0.000000469 25 6 -0.000001277 -0.000000632 0.000005056 26 6 0.000000060 0.000000064 -0.000000381 27 6 0.000000066 0.000002705 0.000000084 28 6 0.000000003 0.000001310 0.000000282 29 6 -0.000000118 0.000003983 0.000000596 30 6 -0.000000117 0.000003290 0.000000718 31 6 0.000000021 0.000004656 0.000001221 32 1 0.000000641 -0.000002027 -0.000002781 33 1 -0.000000508 -0.000001735 0.000001717 34 1 -0.000000273 -0.000003468 0.000000596 35 1 0.000000811 0.000002364 -0.000002805 36 1 0.000000994 0.000001361 -0.000003686 37 1 0.000001268 0.000000755 -0.000004824 38 1 -0.000000415 0.000001500 0.000001872 39 1 0.000000092 0.000002659 0.000000042 40 1 0.000000366 -0.000003503 -0.000001925 41 1 0.000000231 0.000002678 -0.000000553 42 1 -0.000000893 -0.000004651 0.000002768 43 1 0.000000206 -0.000003516 -0.000001377 44 1 -0.000001602 0.000000376 0.000006216 45 1 0.000000159 -0.000001434 -0.000000795 46 1 0.000000140 0.000003220 0.000000008 47 1 -0.000000004 0.000000817 0.000000247 48 1 -0.000000049 0.000005511 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000033 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= 7.28D-12 DEPred=-1.36D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00135 0.00231 0.00377 0.00383 0.00603 Eigenvalues --- 0.00769 0.00964 0.01397 0.01431 0.01588 Eigenvalues --- 0.01852 0.01919 0.01928 0.02105 0.02120 Eigenvalues --- 0.02180 0.02188 0.02209 0.02222 0.02228 Eigenvalues --- 0.02235 0.02251 0.02255 0.02270 0.02279 Eigenvalues --- 0.02296 0.02317 0.02322 0.02331 0.02455 Eigenvalues --- 0.02506 0.02554 0.02632 0.03139 0.04093 Eigenvalues --- 0.04909 0.05202 0.05372 0.05563 0.05680 Eigenvalues --- 0.05782 0.06030 0.06318 0.06628 0.06902 Eigenvalues --- 0.07735 0.08202 0.08490 0.09215 0.12919 Eigenvalues --- 0.14958 0.15336 0.15704 0.15971 0.15992 Eigenvalues --- 0.16001 0.16003 0.16003 0.16010 0.16017 Eigenvalues --- 0.16028 0.16104 0.16211 0.16899 0.17346 Eigenvalues --- 0.18686 0.19233 0.20127 0.22088 0.22401 Eigenvalues --- 0.22494 0.22796 0.23532 0.23923 0.24188 Eigenvalues --- 0.24677 0.24879 0.24922 0.25023 0.25123 Eigenvalues --- 0.25389 0.25547 0.25875 0.26299 0.27689 Eigenvalues --- 0.28904 0.29405 0.30197 0.31887 0.32600 Eigenvalues --- 0.33058 0.33543 0.33791 0.34574 0.34969 Eigenvalues --- 0.35000 0.35031 0.35273 0.35653 0.35899 Eigenvalues --- 0.35936 0.35978 0.36039 0.36084 0.36120 Eigenvalues --- 0.36149 0.36241 0.36448 0.36564 0.36621 Eigenvalues --- 0.38564 0.40496 0.41856 0.42358 0.42928 Eigenvalues --- 0.43824 0.44535 0.45317 0.45896 0.46659 Eigenvalues --- 0.47235 0.47503 0.47995 0.48300 0.48310 Eigenvalues --- 0.48799 0.49092 0.50163 0.52537 0.52871 Eigenvalues --- 0.53758 0.54797 0.55900 0.56845 0.60974 Eigenvalues --- 0.65528 0.66200 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.73722468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34660897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00001 -0.00001 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17691 0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 -0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 -0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89617 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00002 0.00002 1.85362 D64 -1.27817 0.00000 0.00000 0.00002 0.00002 -1.27815 D65 -2.27088 0.00000 0.00000 0.00002 0.00002 -2.27086 D66 0.88053 0.00000 0.00000 0.00002 0.00002 0.88055 D67 -0.17794 0.00000 0.00000 0.00002 0.00002 -0.17792 D68 2.97347 0.00000 0.00000 0.00002 0.00002 2.97348 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 0.00000 0.00000 0.00005 0.00005 -3.03710 D90 0.10463 0.00000 0.00000 0.00006 0.00006 0.10469 D91 0.11000 0.00000 0.00000 0.00006 0.00006 0.11006 D92 -3.03140 0.00000 0.00000 0.00006 0.00006 -3.03134 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.365753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589770 2.604821 2 9 0 -3.553204 -0.922546 1.742801 3 9 0 -6.929481 -0.949132 -1.488778 4 8 0 -0.781924 0.296138 -1.225512 5 7 0 -2.162931 1.985916 0.796564 6 7 0 1.557641 -1.052124 0.242972 7 7 0 -1.952277 2.722390 -0.314932 8 7 0 -3.769969 3.465099 0.788613 9 7 0 8.637532 0.813784 -1.740322 10 6 0 -1.499925 -0.193405 -0.121949 11 6 0 -0.867515 -1.557405 0.270771 12 6 0 -1.361987 0.809636 1.042936 13 6 0 -2.968106 -0.399171 -0.485147 14 6 0 -0.773089 -2.484172 -0.937937 15 6 0 0.486257 -1.378428 0.890787 16 6 0 -3.928668 -0.756591 0.453182 17 6 0 -3.409650 -0.236003 -1.795237 18 6 0 2.649073 -0.943751 1.072466 19 6 0 -5.261914 -0.947309 0.151738 20 6 0 -4.738713 -0.418116 -2.151139 21 6 0 -3.256374 2.432430 1.429493 22 6 0 2.388542 -1.197929 2.391562 23 6 0 -5.642534 -0.770696 -1.166561 24 6 0 3.943382 -0.573157 0.490929 25 6 0 -2.940926 3.596728 -0.270680 26 6 0 5.117478 -0.564295 1.250480 27 6 0 4.009580 -0.217994 -0.859878 28 6 0 6.324767 -0.207284 0.682281 29 6 0 5.212653 0.139820 -1.438507 30 6 0 6.379279 0.147908 -0.669318 31 6 0 7.625274 0.515495 -1.260740 32 1 0 -1.527389 -1.994837 1.021261 33 1 0 -0.315903 1.101858 1.117495 34 1 0 -1.683403 0.381081 1.987327 35 1 0 -0.090136 -2.060921 -1.669884 36 1 0 -1.751074 -2.613729 -1.398572 37 1 0 -0.399915 -3.460474 -0.633861 38 1 0 -1.005488 1.237513 -1.313805 39 1 0 -2.679816 0.034274 -2.543601 40 1 0 -5.973246 -1.219383 0.915852 41 1 0 -5.075250 -0.290717 -3.168982 42 1 0 -3.627165 1.983704 2.335845 43 1 0 3.062512 -1.175430 3.230309 44 1 0 -3.059276 4.354082 -1.027098 45 1 0 5.093047 -0.845808 2.293838 46 1 0 3.100913 -0.226524 -1.443218 47 1 0 7.228208 -0.204357 1.274635 48 1 0 5.256785 0.414416 -2.482519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531221 4.239819 6.277934 0.000000 5 N 4.945573 3.359669 6.046263 2.975117 0.000000 6 N 2.557852 5.327947 8.662610 3.073731 4.835164 7 N 5.860556 4.481383 6.295280 2.843516 1.349886 8 N 7.010949 4.495430 5.886804 4.798690 2.184174 9 N 9.332348 12.796915 15.668536 9.447705 11.156150 10 C 3.792642 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809159 12 C 3.549348 2.879531 6.363947 2.397084 1.444246 13 C 4.968428 2.362205 4.123375 2.410599 2.824841 14 C 3.953253 4.165822 6.368747 2.795157 4.992178 15 C 1.744968 4.153433 7.799987 2.981808 4.283211 16 C 5.204053 1.353378 3.579548 3.718635 3.279799 17 C 6.195078 3.606891 3.604398 2.740931 3.634373 18 C 2.534874 6.238433 9.915074 4.311586 5.640431 19 C 6.511870 2.334905 2.339247 4.849051 4.315473 20 C 7.345992 4.101542 2.349503 4.125909 4.593798 21 C 5.787741 3.382623 5.782991 4.211377 1.339997 22 C 1.711771 5.983400 10.096757 5.036598 5.778997 23 C 7.455129 3.585072 1.338617 4.976659 4.853906 24 C 3.973640 7.608421 11.058017 5.101996 6.627921 25 C 6.977643 4.985261 6.169050 4.057941 2.083026 26 C 4.699344 8.692034 12.360455 6.455527 7.727481 27 C 4.960113 8.029075 10.981491 4.832860 6.760245 28 C 6.069809 9.960453 13.451354 7.375512 8.767224 29 C 6.275434 9.385606 12.190971 6.000397 7.924825 30 C 6.751810 10.277081 13.379017 7.184299 8.859821 31 C 8.175440 11.663944 14.630039 8.410133 10.109580 32 H 2.791834 2.402989 6.047842 3.294279 4.037425 33 H 3.250129 3.869023 7.398557 2.521120 2.072697 34 H 3.180991 2.292465 6.432271 3.337995 2.055082 35 H 4.379208 4.993511 6.931487 2.496350 5.172691 36 H 4.822946 3.996998 5.440121 3.071893 5.113216 37 H 3.908801 4.693914 7.047904 3.822056 5.900636 38 H 5.136309 4.527643 6.317098 0.971578 2.520603 39 H 6.388353 4.477896 4.487694 2.325494 3.902919 40 H 6.928404 2.574599 2.601858 5.816534 4.980630 41 H 8.294221 5.180873 2.587425 4.749118 5.421275 42 H 5.646116 2.967063 5.842479 4.860714 2.124470 43 H 2.444569 6.785597 11.052643 6.066263 6.574381 44 H 7.932450 5.979892 6.581468 4.657533 3.120478 45 H 4.431105 8.664132 12.603969 6.942993 7.931564 46 H 4.882440 7.410293 10.056492 3.923900 6.133479 47 H 6.770413 10.815443 14.444074 8.406155 9.655016 48 H 7.094784 9.861882 12.302515 6.169284 8.262820 6 7 8 9 10 6 N 0.000000 7 N 5.184375 0.000000 8 N 7.006173 2.252428 0.000000 9 N 7.585507 10.854426 12.937197 0.000000 10 C 3.196761 2.956979 4.400781 10.315115 0.000000 11 C 2.477391 4.453808 5.823912 10.000647 1.553920 12 C 3.553916 2.418859 3.593681 10.379640 1.543397 13 C 4.630215 3.287100 4.147050 11.736164 1.526371 14 C 2.979532 5.374654 6.881576 10.004005 2.538059 15 C 1.293832 4.921069 6.448695 8.841482 2.524844 16 C 5.498282 4.074239 4.237967 12.852506 2.558660 17 C 5.430868 3.614876 4.528163 12.092959 2.539440 18 C 1.375147 6.044658 7.792473 6.845607 4.382218 19 C 6.820971 4.963686 4.701154 14.137749 3.846536 20 C 6.765930 4.582430 4.965880 13.439132 3.828558 21 C 6.060090 2.197217 1.319437 12.415021 3.519530 22 C 2.308266 6.444900 7.889268 7.756888 4.737825 23 C 7.342241 5.152176 5.027043 14.379153 4.311112 24 C 2.445946 6.802121 8.711597 5.379324 5.490849 25 C 6.489435 1.320549 1.351569 11.998555 4.057550 26 C 3.731687 7.951997 9.769138 4.820246 6.768393 27 C 2.814970 6.669825 8.763794 4.822622 5.558758 28 C 4.861300 8.836679 10.742505 3.501495 7.865926 29 C 4.196095 7.698592 9.833873 3.503586 6.848582 30 C 5.051786 8.727449 10.776667 2.586532 7.905565 31 C 6.444746 9.873927 11.947870 1.159155 9.223267 32 H 3.318411 4.921197 5.907131 10.901390 2.133739 33 H 2.985732 2.712139 4.198053 9.402877 2.148450 34 H 3.949837 3.294604 3.911757 10.981998 2.193796 35 H 2.718798 5.308816 7.079709 9.189182 2.805571 36 H 4.010096 5.448755 6.768446 10.944760 2.747874 37 H 3.225060 6.382738 7.832257 10.058279 3.485085 38 H 3.773012 2.024603 4.126095 9.661744 1.926789 39 H 5.186646 3.566826 4.905368 11.372566 2.703401 40 H 7.562738 5.763731 5.178319 14.988791 4.705344 41 H 7.497761 5.193975 5.610033 13.831174 4.698599 42 H 6.362278 3.221417 2.146824 12.977159 3.912251 43 H 3.347241 7.273915 8.612734 7.729488 5.746115 44 H 7.221916 2.096436 2.142938 12.241638 4.891882 45 H 4.092396 8.317109 9.970089 5.620682 7.051875 46 H 2.430338 5.958511 8.112840 5.641335 4.786916 47 H 5.825664 9.765955 11.604354 3.480340 8.839167 48 H 4.823144 7.873739 10.074188 3.484221 7.182957 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845096 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857126 4.479926 17 C 3.532272 3.652603 1.392092 3.569409 4.868054 18 C 3.658645 4.377653 5.854522 4.257442 2.213532 19 C 4.438145 4.369270 2.442874 4.868151 5.811500 20 C 4.706357 4.807470 2.431242 4.633208 6.121750 21 C 4.792502 2.524201 3.430293 5.995365 5.368439 22 C 3.902421 4.462688 6.132467 4.768217 2.429731 23 C 5.048330 5.069754 2.784766 5.167181 6.493389 24 C 4.915480 5.510333 6.982239 5.285711 3.572123 25 C 5.581872 3.462155 4.001742 6.490153 6.151973 26 C 6.145424 6.626781 8.271417 6.570683 4.715972 27 C 5.182514 5.790549 6.990090 5.292975 4.101858 28 C 7.329468 7.762113 9.367882 7.628164 5.958461 29 C 6.539927 7.059186 8.253740 6.554770 5.483567 30 C 7.503858 7.955935 9.365192 7.626032 6.284213 31 C 8.875241 9.282473 10.661044 8.923828 7.692956 32 H 1.090878 2.809430 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158537 2.616615 34 H 2.714768 1.085744 2.893507 4.194701 3.000950 35 H 2.150346 4.149349 3.528134 1.086882 2.712021 36 H 2.164070 4.222769 2.686965 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215818 2.421652 2.686499 3.747829 3.732114 39 H 3.706557 3.898860 2.123257 3.543492 4.880037 40 H 5.157410 5.039521 3.415613 5.663732 6.461510 41 H 5.580451 5.721831 3.413911 5.319530 6.971026 42 H 4.941625 2.860259 3.751060 6.230996 5.505668 43 H 4.934560 5.319894 7.125696 5.813683 3.485923 44 H 6.436922 4.441726 4.784918 7.210847 7.007907 45 H 6.334625 6.780318 8.538409 6.894937 4.845075 46 H 4.522988 5.212683 6.146601 4.512225 3.689294 47 H 8.269172 8.652937 10.348894 8.608936 6.854172 48 H 6.998267 7.509540 8.502956 6.866362 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609479 6.740382 0.000000 19 C 1.380141 2.779848 7.964388 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402208 4.188426 6.811782 4.132492 4.810808 22 C 6.622631 7.216206 1.368392 7.975532 8.487756 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874277 7.707614 1.466548 9.219139 9.076527 25 C 4.522277 4.151362 7.325850 5.119931 4.784051 26 C 9.083249 9.060688 2.503737 10.444411 10.427697 27 C 8.064117 7.477981 2.472177 9.354992 8.845340 28 C 10.270694 10.044790 3.768999 11.622405 11.422492 29 C 9.377941 8.637859 3.748473 10.650225 9.992439 30 C 10.408260 9.860943 4.259104 11.721391 11.230580 31 C 11.749438 11.073391 5.686460 13.046629 12.431115 32 H 2.760816 3.816945 4.306999 3.974929 4.781503 33 H 4.116699 4.454790 3.602447 5.440111 5.705747 34 H 2.947730 4.203393 4.621958 4.235535 5.205818 35 H 4.576353 3.790146 4.033835 5.595153 4.953754 36 H 3.408793 2.926055 5.315651 4.184067 3.783260 37 H 4.576542 4.561196 4.306016 5.529213 5.512099 38 H 3.955208 2.860598 4.879346 5.003842 4.168838 39 H 3.341527 1.079702 6.513796 3.859481 2.144234 40 H 2.146752 3.858636 8.628145 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338344 4.694705 7.039694 4.004194 5.209348 43 H 7.534219 8.247879 2.209274 8.878384 9.507503 44 H 5.391294 4.667085 8.066006 5.860548 5.182457 45 H 9.208002 9.454536 2.733925 10.574692 10.798344 46 H 7.300158 6.520079 2.654664 8.544021 7.873855 47 H 11.200697 11.071997 4.642849 12.562485 12.449450 48 H 9.714018 8.717941 4.613318 10.928708 10.035582 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763746 8.794370 0.000000 24 C 7.858177 2.533826 9.730163 0.000000 25 C 2.084630 7.647189 5.213030 8.084657 0.000000 26 C 8.895718 3.025004 11.030074 1.398391 9.195972 27 C 8.065981 3.762964 9.672789 1.398285 7.950396 28 C 9.966177 4.404189 12.122374 2.416914 10.061397 29 C 9.230704 4.943136 10.896700 2.417045 8.932798 30 C 10.122739 5.206365 12.067106 2.792794 9.945827 31 C 11.371995 6.610483 13.330337 4.220170 11.050738 32 H 4.770403 4.224607 4.818662 5.677303 5.910398 33 H 3.242551 3.771775 6.090679 4.619498 3.878422 34 H 2.644513 4.386048 5.191177 5.900041 4.125572 35 H 6.310420 4.835695 5.722511 4.811634 6.487971 36 H 5.977257 5.788439 4.312083 6.337269 6.423213 37 H 6.866083 4.695507 5.916394 5.335352 7.509509 38 H 3.744329 5.583956 5.055372 5.570180 3.224892 39 H 4.676436 7.180697 3.364805 7.310547 4.233843 40 H 4.580498 8.491036 2.155721 9.946742 5.813583 41 H 5.645336 9.351518 2.135856 9.737066 5.297899 42 H 1.077179 6.805486 4.890325 8.200881 3.141137 43 H 7.495859 1.076215 9.760845 2.939876 8.430402 44 H 3.125130 8.496517 5.740734 8.695937 1.076922 45 H 9.011479 2.729081 11.279747 2.155585 9.531925 46 H 7.465762 4.019532 8.764732 2.137951 7.245406 47 H 10.812173 5.065281 13.112443 3.397100 10.965743 48 H 9.583846 5.880743 11.042255 3.397311 9.067624 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800974 6.111782 8.060187 7.485679 8.364497 33 H 5.684661 4.935769 6.782460 6.166327 6.994867 34 H 6.905697 6.393396 8.135115 7.703903 8.492288 35 H 6.155295 4.567293 7.079522 5.745987 6.908935 36 H 7.641640 6.262178 8.679870 7.488466 8.617487 37 H 6.510009 5.477993 7.585304 6.716434 7.679788 38 H 6.878428 5.241704 7.733333 6.315517 7.492488 39 H 8.692015 6.902650 9.568029 7.970159 9.251651 40 H 11.115092 10.188858 12.341800 11.511506 12.528652 41 H 11.112974 9.373974 12.033270 10.441306 11.732304 42 H 9.172737 8.566213 10.323549 9.787136 10.608019 43 H 2.918235 4.306188 4.251125 5.305736 5.287651 44 H 9.810051 8.420248 10.572999 9.292689 10.339546 45 H 1.080945 3.393225 2.126491 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310362 3.326632 0.000000 34 H 9.859993 2.569555 1.773748 0.000000 35 H 8.144500 3.051610 4.221803 4.677292 0.000000 36 H 9.885694 2.507718 4.711252 4.520816 1.771418 37 H 8.978027 2.481676 4.887655 4.824470 1.768631 38 H 8.661073 4.021567 2.530840 3.477142 3.441559 39 H 10.395777 4.260707 4.486808 4.652142 3.443786 40 H 13.880458 4.514209 6.118362 4.702372 6.481142 41 H 12.868360 5.748868 6.554735 6.208338 5.498389 42 H 11.904136 4.686788 3.636824 2.543242 6.701898 43 H 6.621748 5.159313 4.589521 5.146983 5.893656 44 H 11.355569 6.844796 4.764698 5.173444 7.097974 45 H 4.571689 6.838852 5.868042 6.893437 6.637242 46 H 4.588435 5.533694 4.471742 5.918403 3.687707 47 H 2.665328 8.940385 7.657969 8.959211 8.104022 48 H 2.666965 8.006622 6.669897 8.255110 5.947877 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785407 0.000000 39 H 3.030771 4.588934 2.400741 0.000000 40 H 5.012733 6.203718 5.973804 4.938234 0.000000 41 H 4.425029 6.191361 4.726536 2.496964 4.284237 42 H 6.213049 6.990949 4.555210 5.339171 4.216662 43 H 6.831241 5.669359 6.558954 8.232603 9.327570 44 H 7.099280 8.264025 3.743428 4.593965 6.582537 45 H 7.975050 6.751335 7.385623 9.197432 11.158012 46 H 5.407635 4.834179 4.361499 5.890304 9.428221 47 H 9.673603 8.510752 8.750585 10.620960 13.245278 48 H 7.710687 7.101449 6.423351 7.945934 11.846174 41 42 43 44 45 41 H 0.000000 42 H 6.129687 0.000000 43 H 10.390227 7.451978 0.000000 44 H 5.497816 4.153381 9.283173 0.000000 45 H 11.556158 9.167879 2.260244 10.223886 0.000000 46 H 8.356556 8.027046 4.769041 7.687850 4.279918 47 H 13.081600 11.124428 4.703261 11.485193 2.451356 48 H 10.378796 10.227604 6.322884 9.316442 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2479349700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2081030291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3107 589. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 -0.000003510 -0.000002346 2 9 0.000000266 -0.000003823 -0.000001255 3 9 0.000000443 -0.000000402 -0.000001551 4 8 0.000000057 0.000001521 0.000000414 5 7 -0.000000952 -0.000002083 0.000002844 6 7 0.000000200 0.000000173 -0.000001200 7 7 -0.000000971 -0.000000023 0.000003684 8 7 -0.000000968 -0.000002689 0.000004951 9 7 -0.000000325 0.000005627 0.000001828 10 6 0.000000010 -0.000000502 -0.000000136 11 6 0.000000560 -0.000000561 -0.000002081 12 6 -0.000000216 -0.000002179 0.000001371 13 6 0.000000224 -0.000000282 -0.000000818 14 6 0.000000920 0.000000977 -0.000003520 15 6 0.000000414 -0.000001079 -0.000001671 16 6 0.000000186 -0.000002085 -0.000001004 17 6 0.000000111 0.000001326 -0.000000410 18 6 0.000000258 -0.000000609 -0.000001098 19 6 0.000000207 -0.000002175 -0.000001448 20 6 0.000000247 0.000001302 -0.000000633 21 6 -0.000001266 -0.000003147 0.000003570 22 6 0.000000291 -0.000002522 -0.000001245 23 6 0.000000283 -0.000000368 -0.000001485 24 6 0.000000281 0.000000746 -0.000000404 25 6 -0.000001568 -0.000000701 0.000005266 26 6 0.000000246 0.000000142 -0.000000407 27 6 0.000000089 0.000002753 -0.000000163 28 6 -0.000000183 0.000001338 0.000000247 29 6 0.000000106 0.000003917 0.000000760 30 6 0.000000011 0.000003355 0.000000575 31 6 -0.000000221 0.000004600 0.000001295 32 1 0.000000657 -0.000002049 -0.000002751 33 1 -0.000000448 -0.000001718 0.000001725 34 1 -0.000000384 -0.000003477 0.000000585 35 1 0.000000775 0.000002349 -0.000002778 36 1 0.000001004 0.000001351 -0.000003672 37 1 0.000001250 0.000000776 -0.000004837 38 1 -0.000000484 0.000001572 0.000001880 39 1 0.000000066 0.000002671 0.000000120 40 1 0.000000364 -0.000003524 -0.000001879 41 1 0.000000209 0.000002684 -0.000000498 42 1 -0.000000926 -0.000004616 0.000002806 43 1 0.000000277 -0.000003475 -0.000001343 44 1 -0.000001553 0.000000324 0.000006227 45 1 0.000000142 -0.000001394 -0.000000755 46 1 0.000000099 0.000003172 -0.000000016 47 1 -0.000000023 0.000000847 0.000000265 48 1 -0.000000074 0.000005470 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000076 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 1.32D-11 DEPred=-1.37D-11 R=-9.66D-01 Trust test=-9.66D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00135 0.00243 0.00317 0.00390 0.00610 Eigenvalues --- 0.00765 0.00951 0.01405 0.01435 0.01590 Eigenvalues --- 0.01850 0.01918 0.01928 0.02103 0.02120 Eigenvalues --- 0.02179 0.02187 0.02209 0.02223 0.02228 Eigenvalues --- 0.02236 0.02251 0.02255 0.02271 0.02283 Eigenvalues --- 0.02296 0.02316 0.02322 0.02331 0.02459 Eigenvalues --- 0.02510 0.02562 0.02642 0.03150 0.04112 Eigenvalues --- 0.04910 0.05185 0.05387 0.05560 0.05680 Eigenvalues --- 0.05783 0.06027 0.06299 0.06664 0.06878 Eigenvalues --- 0.07758 0.08260 0.08493 0.09188 0.12998 Eigenvalues --- 0.14887 0.15374 0.15714 0.15974 0.15992 Eigenvalues --- 0.16001 0.16003 0.16003 0.16010 0.16017 Eigenvalues --- 0.16029 0.16102 0.16213 0.16919 0.17327 Eigenvalues --- 0.18705 0.19137 0.20219 0.22092 0.22407 Eigenvalues --- 0.22554 0.22816 0.23547 0.23922 0.24213 Eigenvalues --- 0.24676 0.24863 0.24921 0.25030 0.25123 Eigenvalues --- 0.25389 0.25529 0.25877 0.26343 0.27605 Eigenvalues --- 0.29036 0.29420 0.30193 0.31886 0.32593 Eigenvalues --- 0.33017 0.33488 0.33865 0.34570 0.34969 Eigenvalues --- 0.35002 0.35033 0.35278 0.35656 0.35900 Eigenvalues --- 0.35936 0.35982 0.36044 0.36088 0.36125 Eigenvalues --- 0.36149 0.36249 0.36450 0.36578 0.36616 Eigenvalues --- 0.38571 0.40325 0.41796 0.42339 0.42932 Eigenvalues --- 0.43888 0.44599 0.45245 0.45921 0.46669 Eigenvalues --- 0.47219 0.47547 0.47983 0.48310 0.48323 Eigenvalues --- 0.48751 0.49089 0.50159 0.52625 0.52873 Eigenvalues --- 0.53766 0.54737 0.55850 0.56958 0.61009 Eigenvalues --- 0.65450 0.66210 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.95583832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33008 0.66992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87249 0.00000 -0.00000 -0.00000 -0.00001 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00001 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00002 1.96348 D14 -2.24634 0.00000 0.00001 0.00000 0.00002 -2.24633 D15 -0.17692 0.00000 0.00001 0.00000 0.00002 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00001 -0.00000 -0.00001 -3.01447 D19 0.13165 -0.00000 -0.00001 -0.00000 -0.00001 0.13165 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90841 D31 1.24180 0.00000 -0.00000 -0.00000 -0.00001 1.24179 D32 -2.99092 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00000 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 -0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00001 0.00000 -0.00001 1.85361 D64 -1.27815 -0.00000 -0.00001 0.00000 -0.00001 -1.27817 D65 -2.27086 -0.00000 -0.00001 0.00000 -0.00001 -2.27087 D66 0.88055 -0.00000 -0.00001 0.00000 -0.00001 0.88054 D67 -0.17792 -0.00000 -0.00001 0.00000 -0.00001 -0.17794 D68 2.97348 -0.00000 -0.00001 0.00000 -0.00001 2.97347 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03710 -0.00000 -0.00004 0.00000 -0.00004 -3.03714 D90 0.10469 -0.00000 -0.00004 0.00000 -0.00004 0.10465 D91 0.11006 -0.00000 -0.00004 0.00000 -0.00004 0.11002 D92 -3.03134 -0.00000 -0.00004 0.00000 -0.00004 -3.03138 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01226 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12953 D105 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.363903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589750 2.604818 2 9 0 -3.553209 -0.922562 1.742791 3 9 0 -6.929475 -0.949136 -1.488798 4 8 0 -0.781923 0.296157 -1.225503 5 7 0 -2.162949 1.985912 0.796582 6 7 0 1.557646 -1.052121 0.242968 7 7 0 -1.952303 2.722392 -0.314912 8 7 0 -3.769986 3.465095 0.788650 9 7 0 8.637547 0.813740 -1.740332 10 6 0 -1.499927 -0.193398 -0.121946 11 6 0 -0.867512 -1.557398 0.270766 12 6 0 -1.361998 0.809635 1.042947 13 6 0 -2.968106 -0.399167 -0.485151 14 6 0 -0.773084 -2.484158 -0.937946 15 6 0 0.486260 -1.378420 0.890782 16 6 0 -3.928669 -0.756598 0.453172 17 6 0 -3.409646 -0.235991 -1.795241 18 6 0 2.649076 -0.943742 1.072463 19 6 0 -5.261914 -0.947319 0.151723 20 6 0 -4.738707 -0.418107 -2.151149 21 6 0 -3.256386 2.432423 1.429522 22 6 0 2.388543 -1.197911 2.391560 23 6 0 -5.642529 -0.770698 -1.166576 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940951 3.596730 -0.270647 26 6 0 5.117474 -0.564248 1.250488 27 6 0 4.009597 -0.218049 -0.859896 28 6 0 6.324766 -0.207249 0.682288 29 6 0 5.212673 0.139753 -1.438527 30 6 0 6.379289 0.147887 -0.669325 31 6 0 7.625288 0.515461 -1.260749 32 1 0 -1.527384 -1.994836 1.021255 33 1 0 -0.315915 1.101862 1.117513 34 1 0 -1.683415 0.381071 1.987333 35 1 0 -0.090136 -2.060900 -1.669894 36 1 0 -1.751069 -2.613719 -1.398578 37 1 0 -0.399904 -3.460459 -0.633876 38 1 0 -1.005496 1.237530 -1.313792 39 1 0 -2.679810 0.034295 -2.543601 40 1 0 -5.973247 -1.219401 0.915833 41 1 0 -5.075242 -0.290701 -3.168992 42 1 0 -3.627171 1.983694 2.335875 43 1 0 3.062511 -1.175409 3.230308 44 1 0 -3.059307 4.354087 -1.027062 45 1 0 5.093035 -0.845714 2.293859 46 1 0 3.100936 -0.226612 -1.443247 47 1 0 7.228200 -0.204286 1.274652 48 1 0 5.256813 0.414306 -2.482551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531211 4.239819 6.277935 0.000000 5 N 4.945559 3.359666 6.046259 2.975119 0.000000 6 N 2.557852 5.327953 8.662611 3.073734 4.835179 7 N 5.860543 4.481376 6.295266 2.843516 1.349886 8 N 7.010932 4.495433 5.886814 4.798698 2.184174 9 N 9.332348 12.796930 15.668541 9.447718 11.156193 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549334 2.879529 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165817 6.368743 2.795160 4.992178 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204052 1.353377 3.579548 3.718635 3.279795 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238439 9.915076 4.311584 5.640441 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345990 4.101542 2.349503 4.125909 4.593795 21 C 5.787725 3.382627 5.783003 4.211384 1.339997 22 C 1.711771 5.983404 10.096758 5.036590 5.778993 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608430 11.058020 5.101999 6.627941 25 C 6.977628 4.985257 6.169044 4.057947 2.083026 26 C 4.699344 8.692036 12.360454 6.455519 7.727478 27 C 4.960114 8.029094 10.981498 4.832881 6.760302 28 C 6.069808 9.960458 13.451354 7.375509 8.767230 29 C 6.275435 9.385626 12.190979 6.000419 7.924885 30 C 6.751811 10.277095 13.379021 7.184308 8.859856 31 C 8.175441 11.663959 14.630043 8.410145 10.109620 32 H 2.791834 2.402988 6.047846 3.294280 4.037422 33 H 3.250111 3.869022 7.398555 2.521120 2.072698 34 H 3.180980 2.292463 6.432269 3.337995 2.055081 35 H 4.379214 4.993506 6.931477 2.496352 5.172692 36 H 4.822949 3.996989 5.440116 3.071901 5.113216 37 H 3.908810 4.693911 7.047903 3.822058 5.900636 38 H 5.136299 4.527642 6.317093 0.971578 2.520605 39 H 6.388348 4.477896 4.487694 2.325495 3.902919 40 H 6.928407 2.574599 2.601858 5.816534 4.980625 41 H 8.294219 5.180873 2.587425 4.749119 5.421272 42 H 5.646100 2.967077 5.842502 4.860723 2.124471 43 H 2.444569 6.785601 11.052644 6.066254 6.574375 44 H 7.932436 5.979887 6.581457 4.657537 3.120478 45 H 4.431104 8.664128 12.603965 6.942976 7.931535 46 H 4.882443 7.410319 10.056504 3.923939 6.133562 47 H 6.770412 10.815445 14.444072 8.406146 9.655009 48 H 7.094786 9.861907 12.302526 6.169317 8.262901 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006188 2.252428 0.000000 9 N 7.585508 10.854479 12.937246 0.000000 10 C 3.196767 2.956977 4.400787 10.315129 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553930 2.418860 3.593681 10.379671 1.543397 13 C 4.630219 3.287091 4.147060 11.736175 1.526371 14 C 2.979528 5.374654 6.881583 10.003996 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498287 4.074230 4.237973 12.852518 2.558660 17 C 5.430870 3.614866 4.528176 12.092965 2.539440 18 C 1.375147 6.044670 7.792481 6.845608 4.382221 19 C 6.820975 4.963673 4.701162 14.137759 3.846536 20 C 6.765931 4.582418 4.965894 13.439137 3.828558 21 C 6.060104 2.197218 1.319437 12.415062 3.519537 22 C 2.308266 6.444898 7.889261 7.756889 4.737822 23 C 7.342243 5.152163 5.027054 14.379160 4.311112 24 C 2.445946 6.802145 8.711616 5.379324 5.490856 25 C 6.489452 1.320549 1.351569 11.998610 4.057552 26 C 3.731688 7.951996 9.769128 4.820246 6.768390 27 C 2.814969 6.669891 8.763856 4.822622 5.558780 28 C 4.861302 8.836689 10.742507 3.501495 7.865927 29 C 4.196095 7.698663 9.833940 3.503586 6.848603 30 C 5.051786 8.727492 10.776705 2.586532 7.905577 31 C 6.444747 9.873976 11.947914 1.159155 9.223280 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985749 2.712144 4.198051 9.402914 2.148450 34 H 3.949851 3.294604 3.911755 10.982029 2.193796 35 H 2.718797 5.308816 7.079715 9.189177 2.805569 36 H 4.010095 5.448753 6.768455 10.944754 2.747875 37 H 3.225050 6.382737 7.832263 10.058258 3.485085 38 H 3.773023 2.024604 4.126102 9.661771 1.926789 39 H 5.186646 3.566818 4.905382 11.372571 2.703401 40 H 7.562742 5.763719 5.178324 14.988802 4.705344 41 H 7.497761 5.193963 5.610047 13.831177 4.698599 42 H 6.362292 3.221417 2.146823 12.977195 3.912260 43 H 3.347241 7.273912 8.612723 7.729489 5.746111 44 H 7.221933 2.096436 2.142938 12.241700 4.891883 45 H 4.092400 8.317082 9.970049 5.620681 7.051863 46 H 2.430335 5.958607 8.112931 5.641335 4.786949 47 H 5.825666 9.765950 11.604338 3.480340 8.839163 48 H 4.823142 7.873835 10.074283 3.484222 7.182987 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377662 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807469 2.431242 4.633206 6.121750 21 C 4.792506 2.524201 3.430304 5.995371 5.368442 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069753 2.784765 5.167177 6.493390 24 C 4.915481 5.510350 6.982244 5.285707 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626779 8.271415 6.570691 4.715974 27 C 5.182513 5.790594 6.990105 5.292956 4.101858 28 C 7.329469 7.762118 9.367882 7.628169 5.958462 29 C 6.539927 7.059232 8.253756 6.554752 5.483567 30 C 7.503859 7.955961 9.365200 7.626025 6.284213 31 C 8.875242 9.282503 10.661054 8.923820 7.692957 32 H 1.090878 2.809427 2.625090 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194699 3.000953 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421654 2.686496 3.747832 3.732115 39 H 3.706558 3.898859 2.123257 3.543492 4.880036 40 H 5.157410 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751077 6.231005 5.505672 43 H 4.934560 5.319890 7.125695 5.813687 3.485923 44 H 6.436923 4.441727 4.784915 7.210851 7.007911 45 H 6.334628 6.780296 8.538401 6.894956 4.845077 46 H 4.522987 5.212749 6.146625 4.512192 3.689293 47 H 8.269174 8.652931 10.348890 8.608946 6.854174 48 H 6.998266 7.509600 8.502978 6.866335 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188439 6.811789 4.132502 4.810821 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874284 7.707615 1.466548 9.219145 9.076528 25 C 4.522274 4.151362 7.325861 5.119926 4.784049 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064133 7.477991 2.472177 9.355005 8.845348 28 C 10.270696 10.044788 3.768999 11.622408 11.422490 29 C 9.377958 8.637870 3.748474 10.650238 9.992447 30 C 10.408270 9.860948 4.259104 11.721399 11.230583 31 C 11.749450 11.073397 5.686460 13.046638 12.431119 32 H 2.760819 3.816948 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602458 5.440109 5.705746 34 H 2.947728 4.203392 4.621969 4.235533 5.205817 35 H 4.576347 3.790139 4.033837 5.595144 4.953745 36 H 3.408785 2.926057 5.315651 4.184059 3.783260 37 H 4.576541 4.561197 4.306011 5.529212 5.512100 38 H 3.955205 2.860593 4.879351 5.003838 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338363 4.694725 7.039700 4.004215 5.209371 43 H 7.534220 8.247876 2.209274 8.878387 9.507502 44 H 5.391288 4.667082 8.066018 5.860539 5.182451 45 H 9.207997 9.454527 2.733926 10.574688 10.798337 46 H 7.300180 6.520097 2.654665 8.544039 7.873868 47 H 11.200696 11.071992 4.642849 12.562484 12.449445 48 H 9.714039 8.717958 4.613319 10.928725 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763758 8.794371 0.000000 24 C 7.858194 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213025 8.084681 0.000000 26 C 8.895709 3.025002 11.030073 1.398391 9.195968 27 C 8.066037 3.762966 9.672798 1.398285 7.950463 28 C 9.966178 4.404188 12.122374 2.416914 10.061405 29 C 9.230764 4.943138 10.896710 2.417045 8.932873 30 C 10.122772 5.206366 12.067112 2.792794 9.945871 31 C 11.372033 6.610484 13.330343 4.220170 11.050788 32 H 4.770404 4.224607 4.818666 5.677302 5.910397 33 H 3.242547 3.771770 6.090678 4.619519 3.878423 34 H 2.644511 4.386049 5.191175 5.900059 4.125571 35 H 6.310426 4.835700 5.722502 4.811634 6.487975 36 H 5.977264 5.788441 4.312078 6.337267 6.423217 37 H 6.866088 4.695510 5.916394 5.335342 7.509512 38 H 3.744336 5.583951 5.055367 5.570192 3.224897 39 H 4.676448 7.180692 3.364805 7.310546 4.233846 40 H 4.580506 8.491040 2.155722 9.946749 5.813576 41 H 5.645350 9.351516 2.135856 9.737066 5.297897 42 H 1.077179 6.805478 4.890348 8.200896 3.141137 43 H 7.495849 1.076215 9.760846 2.939876 8.430395 44 H 3.125130 8.496513 5.740725 8.695961 1.076922 45 H 9.011443 2.729078 11.279742 2.155586 9.531890 46 H 7.465844 4.019535 8.764746 2.137951 7.245505 47 H 10.812158 5.065279 13.112440 3.397100 10.965733 48 H 9.583928 5.880746 11.042269 3.397311 9.067728 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364496 33 H 5.684657 4.935825 6.782466 6.166383 6.994900 34 H 6.905698 6.393438 8.135123 7.703945 8.492315 35 H 6.155307 4.567275 7.079530 5.745971 6.908932 36 H 7.641648 6.262164 8.679875 7.488452 8.617483 37 H 6.510017 5.477957 7.585305 6.716398 7.679771 38 H 6.878423 5.241745 7.733335 6.315560 7.492511 39 H 8.692008 6.902659 9.568025 7.970169 9.251654 40 H 11.115094 10.188871 12.341804 11.511520 12.528661 41 H 11.112970 9.373980 12.033267 10.441312 11.732305 42 H 9.172726 8.566263 10.323548 9.787189 10.608048 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810047 8.420319 10.573008 9.292769 10.339594 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310397 3.326629 0.000000 34 H 9.860022 2.569550 1.773748 0.000000 35 H 8.144495 3.051610 4.221809 4.677293 0.000000 36 H 9.885689 2.507717 4.711255 4.520812 1.771418 37 H 8.978007 2.481677 4.887657 4.824468 1.768631 38 H 8.661098 4.021567 2.530844 3.477143 3.441560 39 H 10.395782 4.260710 4.486808 4.652141 3.443780 40 H 13.880468 4.514212 6.118361 4.702370 6.481134 41 H 12.868362 5.748873 6.554734 6.208337 5.498380 42 H 11.904169 4.686794 3.636819 2.543240 6.701906 43 H 6.621749 5.159313 4.589513 5.146983 5.893662 44 H 11.355625 6.844795 4.764700 5.173443 7.097977 45 H 4.571689 6.838855 5.868014 6.893420 6.637263 46 H 4.588435 5.533690 4.471824 5.918460 3.687672 47 H 2.665328 8.940387 7.657962 8.959209 8.104036 48 H 2.666965 8.006619 6.669970 8.255164 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030778 4.588936 2.400736 0.000000 40 H 5.012724 6.203716 5.973800 4.938234 0.000000 41 H 4.425031 6.191362 4.726530 2.496964 4.284237 42 H 6.213059 6.990957 4.555218 5.339188 4.216682 43 H 6.831243 5.669364 6.558948 8.232597 9.327575 44 H 7.099284 8.264028 3.743432 4.593965 6.582527 45 H 7.975067 6.751362 7.385603 9.197421 11.158010 46 H 5.407609 4.834121 4.361566 5.890321 9.428239 47 H 9.673614 8.510764 8.750579 10.620953 13.245278 48 H 7.710665 7.101398 6.423411 7.945950 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.390225 7.451966 0.000000 44 H 5.497811 4.153381 9.283167 0.000000 45 H 11.556151 9.167841 2.260235 10.223851 0.000000 46 H 8.356566 8.027119 4.769046 7.687953 4.279918 47 H 13.081595 11.124411 4.703258 11.485184 2.451355 48 H 10.378805 10.227678 6.322888 9.316554 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471637930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073318637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3335 2779. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000003464 -0.000002088 2 9 0.000000202 -0.000003804 -0.000001389 3 9 0.000000385 -0.000000413 -0.000001582 4 8 -0.000000088 0.000001473 0.000000525 5 7 -0.000000706 -0.000002009 0.000002833 6 7 0.000000347 0.000000225 -0.000001255 7 7 -0.000001051 -0.000000261 0.000003995 8 7 -0.000001343 -0.000002432 0.000004802 9 7 -0.000000218 0.000005677 0.000001770 10 6 0.000000067 -0.000000376 -0.000000211 11 6 0.000000524 -0.000000708 -0.000002107 12 6 -0.000000409 -0.000001973 0.000001240 13 6 0.000000120 -0.000000411 -0.000000522 14 6 0.000000923 0.000001052 -0.000003435 15 6 0.000000376 -0.000001112 -0.000001814 16 6 0.000000197 -0.000002101 -0.000001108 17 6 0.000000132 0.000001326 -0.000000396 18 6 0.000000294 -0.000000561 -0.000001001 19 6 0.000000320 -0.000002147 -0.000001501 20 6 0.000000207 0.000001340 -0.000000707 21 6 -0.000001007 -0.000003230 0.000003446 22 6 0.000000279 -0.000002550 -0.000001484 23 6 0.000000318 -0.000000407 -0.000001215 24 6 0.000000108 0.000000737 -0.000000470 25 6 -0.000001408 -0.000000699 0.000005228 26 6 0.000000118 0.000000089 -0.000000403 27 6 0.000000110 0.000002715 0.000000060 28 6 0.000000016 0.000001355 0.000000141 29 6 0.000000014 0.000003978 0.000000659 30 6 -0.000000051 0.000003297 0.000000719 31 6 -0.000000250 0.000004586 0.000001334 32 1 0.000000644 -0.000002023 -0.000002792 33 1 -0.000000504 -0.000001725 0.000001715 34 1 -0.000000294 -0.000003478 0.000000627 35 1 0.000000814 0.000002367 -0.000002814 36 1 0.000000985 0.000001358 -0.000003694 37 1 0.000001265 0.000000760 -0.000004830 38 1 -0.000000420 0.000001512 0.000001881 39 1 0.000000096 0.000002664 0.000000051 40 1 0.000000364 -0.000003509 -0.000001915 41 1 0.000000237 0.000002678 -0.000000533 42 1 -0.000000918 -0.000004710 0.000002862 43 1 0.000000215 -0.000003508 -0.000001375 44 1 -0.000001579 0.000000319 0.000006262 45 1 0.000000149 -0.000001426 -0.000000775 46 1 0.000000116 0.000003211 -0.000000008 47 1 -0.000000050 0.000000822 0.000000238 48 1 -0.000000063 0.000005492 0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000017 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -4.41D-11 DEPred=-3.36D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00136 0.00235 0.00358 0.00382 0.00602 Eigenvalues --- 0.00771 0.00966 0.01402 0.01432 0.01588 Eigenvalues --- 0.01852 0.01919 0.01931 0.02105 0.02120 Eigenvalues --- 0.02180 0.02187 0.02208 0.02223 0.02228 Eigenvalues --- 0.02236 0.02252 0.02255 0.02272 0.02280 Eigenvalues --- 0.02296 0.02316 0.02322 0.02331 0.02458 Eigenvalues --- 0.02508 0.02558 0.02634 0.03137 0.04087 Eigenvalues --- 0.04907 0.05211 0.05388 0.05564 0.05681 Eigenvalues --- 0.05783 0.06034 0.06322 0.06607 0.06897 Eigenvalues --- 0.07755 0.08179 0.08497 0.09219 0.12911 Eigenvalues --- 0.14966 0.15306 0.15708 0.15974 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16029 0.16105 0.16210 0.16902 0.17345 Eigenvalues --- 0.18679 0.19226 0.20281 0.22085 0.22369 Eigenvalues --- 0.22481 0.22796 0.23547 0.23914 0.24198 Eigenvalues --- 0.24685 0.24879 0.24925 0.25026 0.25120 Eigenvalues --- 0.25396 0.25543 0.25878 0.26297 0.27723 Eigenvalues --- 0.28940 0.29414 0.30210 0.31897 0.32601 Eigenvalues --- 0.33072 0.33548 0.33818 0.34570 0.34970 Eigenvalues --- 0.35003 0.35034 0.35276 0.35650 0.35897 Eigenvalues --- 0.35936 0.35974 0.36035 0.36079 0.36124 Eigenvalues --- 0.36149 0.36242 0.36450 0.36567 0.36622 Eigenvalues --- 0.38572 0.40445 0.41799 0.42344 0.42926 Eigenvalues --- 0.43798 0.44535 0.45279 0.45942 0.46686 Eigenvalues --- 0.47240 0.47644 0.47987 0.48308 0.48330 Eigenvalues --- 0.48769 0.49100 0.50165 0.52520 0.52874 Eigenvalues --- 0.53778 0.54769 0.55946 0.56800 0.60924 Eigenvalues --- 0.65674 0.66209 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.50766261D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88730 0.11270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 0.00000 -0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24633 -0.00000 -0.00000 0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 0.00000 0.00000 -0.00000 -0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 0.00000 0.00000 -0.00000 -0.00000 -0.89617 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 -0.00000 0.00000 1.85361 D64 -1.27817 0.00000 0.00000 -0.00000 0.00000 -1.27816 D65 -2.27087 0.00000 0.00000 -0.00000 0.00000 -2.27087 D66 0.88054 0.00000 0.00000 -0.00000 0.00000 0.88054 D67 -0.17794 0.00000 0.00000 -0.00000 0.00000 -0.17794 D68 2.97347 0.00000 0.00000 -0.00000 0.00000 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 -0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03714 0.00000 0.00000 0.00000 0.00000 -3.03714 D90 0.10465 0.00000 0.00000 0.00000 0.00000 0.10465 D91 0.11002 0.00000 0.00000 0.00000 0.00001 0.11002 D92 -3.03138 0.00000 0.00000 0.00000 0.00001 -3.03137 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.041368D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589751 2.604819 2 9 0 -3.553209 -0.922562 1.742792 3 9 0 -6.929475 -0.949136 -1.488798 4 8 0 -0.781923 0.296156 -1.225503 5 7 0 -2.162948 1.985913 0.796580 6 7 0 1.557645 -1.052121 0.242969 7 7 0 -1.952300 2.722392 -0.314913 8 7 0 -3.769986 3.465096 0.788646 9 7 0 8.637546 0.813743 -1.740333 10 6 0 -1.499927 -0.193398 -0.121945 11 6 0 -0.867512 -1.557398 0.270768 12 6 0 -1.361998 0.809635 1.042947 13 6 0 -2.968105 -0.399167 -0.485150 14 6 0 -0.773084 -2.484160 -0.937944 15 6 0 0.486260 -1.378420 0.890784 16 6 0 -3.928669 -0.756598 0.453173 17 6 0 -3.409645 -0.235991 -1.795241 18 6 0 2.649076 -0.943742 1.072463 19 6 0 -5.261914 -0.947319 0.151723 20 6 0 -4.738707 -0.418107 -2.151149 21 6 0 -3.256387 2.432424 1.429519 22 6 0 2.388543 -1.197912 2.391560 23 6 0 -5.642529 -0.770698 -1.166576 24 6 0 3.943387 -0.573156 0.490925 25 6 0 -2.940949 3.596730 -0.270650 26 6 0 5.117475 -0.564254 1.250487 27 6 0 4.009595 -0.218043 -0.859895 28 6 0 6.324767 -0.207253 0.682286 29 6 0 5.212670 0.139760 -1.438525 30 6 0 6.379288 0.147888 -0.669326 31 6 0 7.625286 0.515463 -1.260750 32 1 0 -1.527384 -1.994836 1.021256 33 1 0 -0.315915 1.101861 1.117513 34 1 0 -1.683416 0.381071 1.987333 35 1 0 -0.090136 -2.060902 -1.669892 36 1 0 -1.751070 -2.613720 -1.398576 37 1 0 -0.399904 -3.460461 -0.633873 38 1 0 -1.005495 1.237529 -1.313792 39 1 0 -2.679810 0.034294 -2.543600 40 1 0 -5.973247 -1.219401 0.915833 41 1 0 -5.075241 -0.290702 -3.168992 42 1 0 -3.627174 1.983695 2.335871 43 1 0 3.062512 -1.175409 3.230308 44 1 0 -3.059303 4.354087 -1.027065 45 1 0 5.093037 -0.845725 2.293856 46 1 0 3.100933 -0.226602 -1.443243 47 1 0 7.228201 -0.204295 1.274649 48 1 0 5.256810 0.414317 -2.482548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531211 4.239819 6.277935 0.000000 5 N 4.945560 3.359668 6.046259 2.975118 0.000000 6 N 2.557851 5.327953 8.662611 3.073734 4.835178 7 N 5.860543 4.481378 6.295268 2.843516 1.349886 8 N 7.010934 4.495434 5.886813 4.798697 2.184174 9 N 9.332348 12.796930 15.668540 9.447716 11.156190 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549335 2.879530 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165816 6.368743 2.795161 4.992178 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204053 1.353377 3.579548 3.718635 3.279796 17 C 6.195075 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238440 9.915076 4.311583 5.640440 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345991 4.101542 2.349503 4.125909 4.593795 21 C 5.787727 3.382628 5.783001 4.211383 1.339997 22 C 1.711771 5.983405 10.096759 5.036590 5.778994 23 C 7.455130 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608430 11.058019 5.101998 6.627940 25 C 6.977629 4.985259 6.169046 4.057946 2.083026 26 C 4.699344 8.692038 12.360454 6.455519 7.727480 27 C 4.960114 8.029093 10.981497 4.832878 6.760297 28 C 6.069808 9.960459 13.451354 7.375508 8.767231 29 C 6.275435 9.385624 12.190977 6.000416 7.924880 30 C 6.751811 10.277095 13.379020 7.184307 8.859854 31 C 8.175441 11.663959 14.630042 8.410143 10.109617 32 H 2.791834 2.402988 6.047847 3.294280 4.037422 33 H 3.250111 3.869022 7.398555 2.521120 2.072697 34 H 3.180982 2.292463 6.432268 3.337995 2.055081 35 H 4.379214 4.993506 6.931477 2.496352 5.172692 36 H 4.822949 3.996988 5.440116 3.071902 5.113216 37 H 3.908810 4.693910 7.047903 3.822058 5.900636 38 H 5.136299 4.527642 6.317094 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902918 40 H 6.928408 2.574599 2.601858 5.816534 4.980626 41 H 8.294220 5.180873 2.587425 4.749119 5.421272 42 H 5.646103 2.967077 5.842498 4.860722 2.124471 43 H 2.444569 6.785602 11.052645 6.066254 6.574375 44 H 7.932437 5.979890 6.581460 4.657536 3.120478 45 H 4.431105 8.664130 12.603966 6.942977 7.931540 46 H 4.882442 7.410316 10.056501 3.923934 6.133554 47 H 6.770412 10.815446 14.444072 8.406146 9.655011 48 H 7.094786 9.861905 12.302523 6.169313 8.262893 6 7 8 9 10 6 N 0.000000 7 N 5.184390 0.000000 8 N 7.006187 2.252428 0.000000 9 N 7.585507 10.854473 12.937242 0.000000 10 C 3.196766 2.956977 4.400786 10.315128 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553930 2.418860 3.593681 10.379670 1.543397 13 C 4.630219 3.287093 4.147059 11.736174 1.526371 14 C 2.979529 5.374654 6.881582 10.003997 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524844 16 C 5.498287 4.074232 4.237973 12.852516 2.558660 17 C 5.430870 3.614867 4.528174 12.092964 2.539440 18 C 1.375147 6.044669 7.792481 6.845608 4.382220 19 C 6.820975 4.963676 4.701162 14.137758 3.846536 20 C 6.765931 4.582419 4.965891 13.439135 3.828558 21 C 6.060104 2.197217 1.319437 12.415060 3.519536 22 C 2.308266 6.444897 7.889262 7.756889 4.737822 23 C 7.342243 5.152165 5.027053 14.379158 4.311112 24 C 2.445946 6.802142 8.711615 5.379324 5.490855 25 C 6.489450 1.320549 1.351569 11.998604 4.057552 26 C 3.731688 7.951996 9.769131 4.820246 6.768391 27 C 2.814969 6.669884 8.763850 4.822622 5.558777 28 C 4.861301 8.836689 10.742508 3.501495 7.865927 29 C 4.196095 7.698655 9.833934 3.503586 6.848601 30 C 5.051786 8.727488 10.776702 2.586532 7.905576 31 C 6.444746 9.873971 11.947911 1.159155 9.223279 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985749 2.712143 4.198051 9.402912 2.148450 34 H 3.949851 3.294604 3.911755 10.982028 2.193796 35 H 2.718797 5.308816 7.079714 9.189177 2.805570 36 H 4.010095 5.448754 6.768454 10.944754 2.747875 37 H 3.225051 6.382738 7.832263 10.058259 3.485085 38 H 3.773021 2.024603 4.126100 9.661768 1.926789 39 H 5.186645 3.566818 4.905379 11.372568 2.703401 40 H 7.562742 5.763722 5.178325 14.988801 4.705344 41 H 7.497761 5.193965 5.610045 13.831175 4.698599 42 H 6.362292 3.221417 2.146823 12.977194 3.912259 43 H 3.347241 7.273911 8.612724 7.729489 5.746111 44 H 7.221931 2.096436 2.142938 12.241693 4.891883 45 H 4.092399 8.317085 9.970055 5.620681 7.051865 46 H 2.430336 5.958596 8.112921 5.641334 4.786945 47 H 5.825665 9.765951 11.604341 3.480340 8.839164 48 H 4.823142 7.873825 10.074274 3.484221 7.182984 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532273 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377662 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811503 20 C 4.706359 4.807469 2.431242 4.633206 6.121751 21 C 4.792505 2.524201 3.430302 5.995370 5.368442 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069752 2.784765 5.167177 6.493390 24 C 4.915481 5.510350 6.982244 5.285708 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626781 8.271415 6.570690 4.715974 27 C 5.182513 5.790591 6.990103 5.292958 4.101858 28 C 7.329469 7.762119 9.367882 7.628168 5.958462 29 C 6.539927 7.059228 8.253754 6.554754 5.483567 30 C 7.503858 7.955960 9.365199 7.626026 6.284213 31 C 8.875242 9.282502 10.661053 8.923820 7.692957 32 H 1.090878 2.809426 2.625090 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714768 1.085744 2.893506 4.194699 3.000954 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421654 2.686496 3.747832 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751075 6.231004 5.505673 43 H 4.934560 5.319890 7.125695 5.813687 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007910 45 H 6.334628 6.780300 8.538402 6.894953 4.845077 46 H 4.522987 5.212743 6.146621 4.512195 3.689293 47 H 8.269174 8.652934 10.348891 8.608944 6.854173 48 H 6.998266 7.509595 8.502975 6.866338 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188437 6.811790 4.132501 4.810819 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707615 1.466548 9.219144 9.076527 25 C 4.522275 4.151362 7.325860 5.119928 4.784049 26 C 9.083250 9.060684 2.503737 10.444412 10.427694 27 C 8.064132 7.477989 2.472177 9.355003 8.845346 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377956 8.637868 3.748474 10.650237 9.992445 30 C 10.408269 9.860947 4.259104 11.721399 11.230582 31 C 11.749448 11.073395 5.686460 13.046637 12.431118 32 H 2.760819 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602457 5.440109 5.705746 34 H 2.947728 4.203392 4.621970 4.235532 5.205816 35 H 4.576347 3.790139 4.033837 5.595144 4.953746 36 H 3.408785 2.926057 5.315651 4.184059 3.783260 37 H 4.576540 4.561197 4.306012 5.529211 5.512100 38 H 3.955206 2.860594 4.879349 5.003838 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338361 4.694722 7.039702 4.004213 5.209367 43 H 7.534221 8.247877 2.209274 8.878388 9.507502 44 H 5.391290 4.667082 8.066016 5.860542 5.182452 45 H 9.207998 9.454528 2.733926 10.574690 10.798338 46 H 7.300178 6.520094 2.654665 8.544037 7.873866 47 H 11.200697 11.071992 4.642849 12.562485 12.449445 48 H 9.714037 8.717955 4.613318 10.928723 10.035592 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858194 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213026 8.084678 0.000000 26 C 8.895712 3.025003 11.030073 1.398391 9.195968 27 C 8.066032 3.762966 9.672796 1.398285 7.950456 28 C 9.966181 4.404189 12.122374 2.416914 10.061404 29 C 9.230759 4.943138 10.896708 2.417045 8.932865 30 C 10.122770 5.206366 12.067110 2.792794 9.945867 31 C 11.372031 6.610484 13.330341 4.220170 11.050783 32 H 4.770404 4.224607 4.818666 5.677302 5.910397 33 H 3.242548 3.771770 6.090678 4.619519 3.878423 34 H 2.644511 4.386051 5.191175 5.900060 4.125571 35 H 6.310425 4.835700 5.722502 4.811634 6.487974 36 H 5.977263 5.788441 4.312077 6.337267 6.423217 37 H 6.866088 4.695510 5.916393 5.335342 7.509512 38 H 3.744334 5.583950 5.055367 5.570190 3.224896 39 H 4.676445 7.180692 3.364805 7.310545 4.233845 40 H 4.580505 8.491041 2.155721 9.946749 5.813578 41 H 5.645347 9.351516 2.135856 9.737065 5.297897 42 H 1.077179 6.805481 4.890345 8.200897 3.141137 43 H 7.495851 1.076215 9.760846 2.939876 8.430395 44 H 3.125130 8.496512 5.740727 8.695958 1.076922 45 H 9.011449 2.729078 11.279743 2.155586 9.531895 46 H 7.465836 4.019535 8.764743 2.137951 7.245494 47 H 10.812162 5.065279 13.112440 3.397100 10.965735 48 H 9.583921 5.880745 11.042266 3.397311 9.067716 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111780 8.060188 7.485677 8.364496 33 H 5.684660 4.935821 6.782467 6.166379 6.994899 34 H 6.905701 6.393436 8.135126 7.703943 8.492315 35 H 6.155305 4.567277 7.079529 5.745972 6.908932 36 H 7.641647 6.262165 8.679874 7.488453 8.617483 37 H 6.510016 5.477960 7.585304 6.716401 7.679771 38 H 6.878424 5.241740 7.733334 6.315555 7.492508 39 H 8.692008 6.902657 9.568024 7.970167 9.251652 40 H 11.115095 10.188869 12.341804 11.511519 12.528660 41 H 11.112970 9.373978 12.033266 10.441309 11.732303 42 H 9.172731 8.566259 10.323551 9.787186 10.608047 43 H 2.918233 4.306191 4.251124 5.305738 5.287652 44 H 9.810047 8.420311 10.573007 9.292760 10.339588 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310396 3.326628 0.000000 34 H 9.860022 2.569550 1.773748 0.000000 35 H 8.144495 3.051610 4.221810 4.677293 0.000000 36 H 9.885689 2.507717 4.711255 4.520812 1.771418 37 H 8.978008 2.481677 4.887657 4.824468 1.768631 38 H 8.661095 4.021567 2.530844 3.477143 3.441561 39 H 10.395779 4.260711 4.486808 4.652140 3.443781 40 H 13.880467 4.514212 6.118361 4.702369 6.481134 41 H 12.868360 5.748873 6.554734 6.208337 5.498381 42 H 11.904169 4.686794 3.636820 2.543241 6.701905 43 H 6.621749 5.159313 4.589513 5.146984 5.893662 44 H 11.355619 6.844795 4.764700 5.173443 7.097976 45 H 4.571689 6.838855 5.868018 6.893425 6.637261 46 H 4.588435 5.533690 4.471817 5.918456 3.687675 47 H 2.665328 8.940387 7.657965 8.959213 8.104034 48 H 2.666965 8.006619 6.669964 8.255161 5.947852 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030779 4.588936 2.400736 0.000000 40 H 5.012723 6.203715 5.973801 4.938234 0.000000 41 H 4.425031 6.191363 4.726531 2.496964 4.284237 42 H 6.213058 6.990957 4.555217 5.339185 4.216680 43 H 6.831243 5.669364 6.558948 8.232597 9.327576 44 H 7.099284 8.264028 3.743431 4.593964 6.582530 45 H 7.975065 6.751359 7.385605 9.197421 11.158012 46 H 5.407612 4.834127 4.361559 5.890318 9.428236 47 H 9.673612 8.510762 8.750579 10.620952 13.245279 48 H 7.710667 7.101403 6.423405 7.945947 11.846189 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390225 7.451969 0.000000 44 H 5.497811 4.153381 9.283166 0.000000 45 H 11.556152 9.167849 2.260236 10.223855 0.000000 46 H 8.356563 8.027113 4.769046 7.687941 4.279918 47 H 13.081594 11.124417 4.703258 11.485185 2.451355 48 H 10.378802 10.227672 6.322887 9.316541 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472163434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073844133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2778 2552. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000003461 -0.000002029 2 9 0.000000197 -0.000003795 -0.000001430 3 9 0.000000383 -0.000000416 -0.000001584 4 8 -0.000000078 0.000001464 0.000000523 5 7 -0.000000744 -0.000001952 0.000002798 6 7 0.000000462 0.000000247 -0.000001281 7 7 -0.000001096 -0.000000338 0.000004052 8 7 -0.000001360 -0.000002406 0.000004831 9 7 -0.000000277 0.000005639 0.000001800 10 6 0.000000046 -0.000000353 -0.000000193 11 6 0.000000486 -0.000000712 -0.000002157 12 6 -0.000000443 -0.000001915 0.000001254 13 6 0.000000115 -0.000000433 -0.000000484 14 6 0.000000923 0.000001051 -0.000003447 15 6 0.000000402 -0.000001112 -0.000001782 16 6 0.000000170 -0.000002117 -0.000001105 17 6 0.000000168 0.000001332 -0.000000379 18 6 0.000000256 -0.000000564 -0.000000993 19 6 0.000000367 -0.000002140 -0.000001504 20 6 0.000000177 0.000001337 -0.000000726 21 6 -0.000000905 -0.000003334 0.000003495 22 6 0.000000296 -0.000002538 -0.000001546 23 6 0.000000304 -0.000000416 -0.000001165 24 6 0.000000081 0.000000736 -0.000000451 25 6 -0.000001376 -0.000000686 0.000005180 26 6 -0.000000020 0.000000104 -0.000000387 27 6 0.000000045 0.000002640 0.000000143 28 6 -0.000000016 0.000001320 0.000000426 29 6 -0.000000223 0.000003927 0.000000507 30 6 -0.000000162 0.000003267 0.000000760 31 6 0.000000209 0.000004734 0.000001118 32 1 0.000000632 -0.000002027 -0.000002782 33 1 -0.000000509 -0.000001728 0.000001715 34 1 -0.000000278 -0.000003480 0.000000607 35 1 0.000000816 0.000002372 -0.000002814 36 1 0.000000985 0.000001361 -0.000003689 37 1 0.000001271 0.000000754 -0.000004825 38 1 -0.000000421 0.000001512 0.000001876 39 1 0.000000104 0.000002668 0.000000039 40 1 0.000000369 -0.000003508 -0.000001927 41 1 0.000000235 0.000002681 -0.000000552 42 1 -0.000000911 -0.000004694 0.000002847 43 1 0.000000186 -0.000003513 -0.000001397 44 1 -0.000001588 0.000000345 0.000006235 45 1 0.000000159 -0.000001382 -0.000000793 46 1 0.000000151 0.000003186 -0.000000016 47 1 0.000000016 0.000000862 0.000000258 48 1 -0.000000024 0.000005478 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000059 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00130 0.00242 0.00341 0.00400 0.00607 Eigenvalues --- 0.00764 0.00953 0.01398 0.01434 0.01590 Eigenvalues --- 0.01850 0.01917 0.01930 0.02104 0.02120 Eigenvalues --- 0.02179 0.02187 0.02208 0.02222 0.02228 Eigenvalues --- 0.02236 0.02251 0.02255 0.02273 0.02283 Eigenvalues --- 0.02296 0.02316 0.02322 0.02331 0.02461 Eigenvalues --- 0.02510 0.02563 0.02641 0.03149 0.04114 Eigenvalues --- 0.04912 0.05188 0.05405 0.05559 0.05680 Eigenvalues --- 0.05783 0.06029 0.06303 0.06657 0.06880 Eigenvalues --- 0.07766 0.08244 0.08518 0.09199 0.13002 Eigenvalues --- 0.14852 0.15382 0.15713 0.15972 0.15991 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16018 Eigenvalues --- 0.16030 0.16101 0.16215 0.16918 0.17323 Eigenvalues --- 0.18701 0.19151 0.20357 0.22093 0.22416 Eigenvalues --- 0.22544 0.22774 0.23528 0.23932 0.24196 Eigenvalues --- 0.24675 0.24861 0.24921 0.25034 0.25130 Eigenvalues --- 0.25406 0.25527 0.25882 0.26316 0.27627 Eigenvalues --- 0.28933 0.29427 0.30204 0.31870 0.32630 Eigenvalues --- 0.32973 0.33486 0.33896 0.34557 0.34969 Eigenvalues --- 0.35000 0.35033 0.35276 0.35677 0.35905 Eigenvalues --- 0.35936 0.35977 0.36041 0.36088 0.36130 Eigenvalues --- 0.36148 0.36211 0.36446 0.36573 0.36621 Eigenvalues --- 0.38585 0.40391 0.41795 0.42309 0.42937 Eigenvalues --- 0.43833 0.44664 0.45303 0.45891 0.46727 Eigenvalues --- 0.47240 0.47547 0.47993 0.48267 0.48321 Eigenvalues --- 0.48752 0.49087 0.50172 0.52520 0.52879 Eigenvalues --- 0.53775 0.54744 0.55901 0.56956 0.60984 Eigenvalues --- 0.65617 0.66222 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.61867332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10693 0.89307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 0.00000 -0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 -0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00000 0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 -0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 -0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 -0.00000 0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00000 0.00000 -0.00000 1.85361 D64 -1.27816 -0.00000 -0.00000 0.00000 -0.00000 -1.27817 D65 -2.27087 -0.00000 -0.00000 -0.00000 -0.00000 -2.27087 D66 0.88054 -0.00000 -0.00000 0.00000 -0.00000 0.88054 D67 -0.17794 -0.00000 -0.00000 -0.00000 -0.00000 -0.17794 D68 2.97347 -0.00000 -0.00000 0.00000 -0.00000 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00000 0.00000 -0.00000 -3.03714 D90 0.10465 -0.00000 -0.00000 0.00000 -0.00000 0.10465 D91 0.11002 -0.00000 -0.00000 0.00000 -0.00000 0.11002 D92 -3.03137 -0.00000 -0.00000 0.00000 -0.00000 -3.03138 D93 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01226 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 -0.00000 -0.00000 -3.12953 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.851169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589751 2.604818 2 9 0 -3.553209 -0.922563 1.742791 3 9 0 -6.929475 -0.949136 -1.488798 4 8 0 -0.781924 0.296157 -1.225503 5 7 0 -2.162948 1.985912 0.796581 6 7 0 1.557645 -1.052121 0.242968 7 7 0 -1.952301 2.722393 -0.314912 8 7 0 -3.769986 3.465096 0.788648 9 7 0 8.637547 0.813741 -1.740332 10 6 0 -1.499927 -0.193398 -0.121946 11 6 0 -0.867512 -1.557398 0.270766 12 6 0 -1.361998 0.809634 1.042947 13 6 0 -2.968106 -0.399167 -0.485151 14 6 0 -0.773084 -2.484159 -0.937946 15 6 0 0.486260 -1.378420 0.890782 16 6 0 -3.928669 -0.756598 0.453173 17 6 0 -3.409646 -0.235991 -1.795241 18 6 0 2.649076 -0.943742 1.072463 19 6 0 -5.261914 -0.947319 0.151723 20 6 0 -4.738707 -0.418107 -2.151148 21 6 0 -3.256386 2.432424 1.429521 22 6 0 2.388543 -1.197912 2.391560 23 6 0 -5.642530 -0.770698 -1.166576 24 6 0 3.943387 -0.573156 0.490925 25 6 0 -2.940949 3.596730 -0.270648 26 6 0 5.117474 -0.564249 1.250488 27 6 0 4.009596 -0.218047 -0.859896 28 6 0 6.324766 -0.207249 0.682288 29 6 0 5.212672 0.139755 -1.438526 30 6 0 6.379289 0.147887 -0.669325 31 6 0 7.625287 0.515462 -1.260749 32 1 0 -1.527384 -1.994836 1.021255 33 1 0 -0.315915 1.101861 1.117513 34 1 0 -1.683416 0.381071 1.987333 35 1 0 -0.090136 -2.060901 -1.669893 36 1 0 -1.751070 -2.613719 -1.398578 37 1 0 -0.399904 -3.460460 -0.633875 38 1 0 -1.005496 1.237530 -1.313792 39 1 0 -2.679811 0.034295 -2.543600 40 1 0 -5.973247 -1.219402 0.915833 41 1 0 -5.075242 -0.290701 -3.168991 42 1 0 -3.627173 1.983694 2.335873 43 1 0 3.062511 -1.175409 3.230308 44 1 0 -3.059304 4.354088 -1.027063 45 1 0 5.093035 -0.845716 2.293858 46 1 0 3.100936 -0.226611 -1.443246 47 1 0 7.228200 -0.204287 1.274652 48 1 0 5.256812 0.414308 -2.482550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531211 4.239819 6.277935 0.000000 5 N 4.945559 3.359668 6.046259 2.975118 0.000000 6 N 2.557852 5.327953 8.662611 3.073734 4.835178 7 N 5.860543 4.481378 6.295268 2.843516 1.349886 8 N 7.010933 4.495434 5.886814 4.798697 2.184174 9 N 9.332348 12.796930 15.668541 9.447717 11.156191 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549334 2.879530 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165816 6.368743 2.795160 4.992178 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204052 1.353377 3.579548 3.718635 3.279796 17 C 6.195075 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238439 9.915076 4.311584 5.640440 19 C 6.511871 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593795 21 C 5.787726 3.382629 5.783002 4.211384 1.339997 22 C 1.711771 5.983404 10.096758 5.036590 5.778993 23 C 7.455129 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608430 11.058020 5.101999 6.627940 25 C 6.977629 4.985259 6.169046 4.057946 2.083026 26 C 4.699344 8.692036 12.360454 6.455519 7.727478 27 C 4.960114 8.029094 10.981498 4.832881 6.760301 28 C 6.069808 9.960458 13.451354 7.375508 8.767230 29 C 6.275435 9.385625 12.190978 6.000418 7.924883 30 C 6.751811 10.277095 13.379021 7.184308 8.859855 31 C 8.175441 11.663959 14.630043 8.410144 10.109618 32 H 2.791834 2.402988 6.047846 3.294280 4.037423 33 H 3.250111 3.869022 7.398555 2.521120 2.072697 34 H 3.180981 2.292463 6.432268 3.337995 2.055081 35 H 4.379214 4.993506 6.931478 2.496352 5.172692 36 H 4.822949 3.996988 5.440116 3.071901 5.113216 37 H 3.908810 4.693910 7.047903 3.822058 5.900636 38 H 5.136299 4.527642 6.317094 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902918 40 H 6.928407 2.574599 2.601858 5.816534 4.980626 41 H 8.294220 5.180873 2.587425 4.749119 5.421272 42 H 5.646102 2.967078 5.842500 4.860723 2.124471 43 H 2.444569 6.785601 11.052645 6.066254 6.574375 44 H 7.932436 5.979889 6.581459 4.657536 3.120478 45 H 4.431104 8.664128 12.603965 6.942976 7.931535 46 H 4.882443 7.410318 10.056503 3.923939 6.133560 47 H 6.770412 10.815445 14.444072 8.406146 9.655008 48 H 7.094786 9.861907 12.302525 6.169316 8.262898 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006188 2.252428 0.000000 9 N 7.585508 10.854476 12.937244 0.000000 10 C 3.196767 2.956977 4.400787 10.315129 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553930 2.418860 3.593681 10.379671 1.543397 13 C 4.630219 3.287092 4.147059 11.736175 1.526371 14 C 2.979529 5.374654 6.881582 10.003996 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524844 16 C 5.498287 4.074231 4.237974 12.852517 2.558660 17 C 5.430870 3.614867 4.528175 12.092965 2.539440 18 C 1.375147 6.044669 7.792481 6.845608 4.382221 19 C 6.820975 4.963675 4.701163 14.137758 3.846536 20 C 6.765931 4.582419 4.965892 13.439137 3.828558 21 C 6.060104 2.197217 1.319437 12.415061 3.519536 22 C 2.308266 6.444897 7.889261 7.756889 4.737822 23 C 7.342243 5.152164 5.027053 14.379159 4.311112 24 C 2.445946 6.802143 8.711615 5.379324 5.490856 25 C 6.489451 1.320549 1.351569 11.998607 4.057552 26 C 3.731688 7.951994 9.769128 4.820246 6.768390 27 C 2.814969 6.669889 8.763854 4.822622 5.558779 28 C 4.861301 8.836688 10.742506 3.501495 7.865927 29 C 4.196095 7.698660 9.833938 3.503586 6.848603 30 C 5.051786 8.727490 10.776703 2.586532 7.905577 31 C 6.444746 9.873973 11.947912 1.159155 9.223280 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985749 2.712143 4.198051 9.402913 2.148450 34 H 3.949851 3.294604 3.911755 10.982029 2.193796 35 H 2.718797 5.308816 7.079715 9.189177 2.805570 36 H 4.010095 5.448754 6.768454 10.944754 2.747875 37 H 3.225050 6.382737 7.832263 10.058258 3.485085 38 H 3.773022 2.024603 4.126101 9.661770 1.926789 39 H 5.186646 3.566818 4.905380 11.372570 2.703401 40 H 7.562742 5.763721 5.178325 14.988802 4.705344 41 H 7.497762 5.193964 5.610045 13.831177 4.698599 42 H 6.362292 3.221417 2.146823 12.977195 3.912260 43 H 3.347241 7.273911 8.612723 7.729489 5.746111 44 H 7.221931 2.096436 2.142938 12.241696 4.891883 45 H 4.092400 8.317081 9.970050 5.620681 7.051863 46 H 2.430335 5.958604 8.112928 5.641335 4.786948 47 H 5.825666 9.765949 11.604338 3.480340 8.839163 48 H 4.823142 7.873832 10.074281 3.484222 7.182986 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532273 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377662 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706359 4.807469 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368442 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069752 2.784765 5.167177 6.493390 24 C 4.915481 5.510350 6.982244 5.285708 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626779 8.271415 6.570691 4.715974 27 C 5.182513 5.790594 6.990105 5.292956 4.101858 28 C 7.329469 7.762118 9.367882 7.628169 5.958462 29 C 6.539927 7.059231 8.253756 6.554752 5.483567 30 C 7.503859 7.955961 9.365200 7.626025 6.284213 31 C 8.875242 9.282503 10.661054 8.923820 7.692957 32 H 1.090878 2.809427 2.625090 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714768 1.085744 2.893506 4.194699 3.000954 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663726 6.461512 41 H 5.580453 5.721831 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751076 6.231005 5.505672 43 H 4.934560 5.319890 7.125695 5.813687 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007910 45 H 6.334628 6.780296 8.538401 6.894955 4.845077 46 H 4.522987 5.212748 6.146624 4.512192 3.689293 47 H 8.269174 8.652932 10.348890 8.608946 6.854174 48 H 6.998266 7.509599 8.502977 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188438 6.811789 4.132501 4.810820 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874284 7.707615 1.466548 9.219144 9.076528 25 C 4.522275 4.151362 7.325860 5.119928 4.784049 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064133 7.477991 2.472177 9.355005 8.845348 28 C 10.270696 10.044788 3.768999 11.622408 11.422490 29 C 9.377957 8.637870 3.748474 10.650238 9.992447 30 C 10.408270 9.860948 4.259104 11.721399 11.230583 31 C 11.749449 11.073396 5.686460 13.046638 12.431119 32 H 2.760819 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602457 5.440109 5.705746 34 H 2.947728 4.203392 4.621970 4.235532 5.205816 35 H 4.576347 3.790139 4.033837 5.595144 4.953746 36 H 3.408785 2.926057 5.315651 4.184059 3.783260 37 H 4.576540 4.561197 4.306012 5.529211 5.512100 38 H 3.955206 2.860594 4.879350 5.003838 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338362 4.694723 7.039701 4.004214 5.209368 43 H 7.534220 8.247876 2.209274 8.878387 9.507502 44 H 5.391290 4.667082 8.066016 5.860541 5.182451 45 H 9.207997 9.454527 2.733926 10.574688 10.798338 46 H 7.300180 6.520097 2.654665 8.544039 7.873868 47 H 11.200696 11.071992 4.642849 12.562484 12.449445 48 H 9.714039 8.717957 4.613318 10.928725 10.035594 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763757 8.794371 0.000000 24 C 7.858194 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213027 8.084679 0.000000 26 C 8.895709 3.025002 11.030073 1.398391 9.195966 27 C 8.066036 3.762966 9.672798 1.398285 7.950461 28 C 9.966178 4.404188 12.122374 2.416914 10.061403 29 C 9.230762 4.943138 10.896710 2.417045 8.932870 30 C 10.122771 5.206366 12.067111 2.792794 9.945869 31 C 11.372032 6.610484 13.330343 4.220170 11.050786 32 H 4.770405 4.224607 4.818666 5.677302 5.910397 33 H 3.242548 3.771769 6.090678 4.619519 3.878423 34 H 2.644511 4.386050 5.191175 5.900059 4.125571 35 H 6.310426 4.835700 5.722502 4.811634 6.487974 36 H 5.977264 5.788441 4.312078 6.337267 6.423217 37 H 6.866088 4.695510 5.916394 5.335342 7.509512 38 H 3.744335 5.583950 5.055367 5.570191 3.224896 39 H 4.676446 7.180692 3.364805 7.310546 4.233845 40 H 4.580506 8.491040 2.155721 9.946749 5.813578 41 H 5.645348 9.351516 2.135856 9.737066 5.297897 42 H 1.077179 6.805480 4.890346 8.200896 3.141137 43 H 7.495849 1.076215 9.760846 2.939876 8.430394 44 H 3.125130 8.496512 5.740727 8.695959 1.076922 45 H 9.011444 2.729078 11.279742 2.155586 9.531890 46 H 7.465842 4.019535 8.764745 2.137951 7.245502 47 H 10.812159 5.065279 13.112440 3.397100 10.965732 48 H 9.583926 5.880746 11.042268 3.397311 9.067724 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364496 33 H 5.684657 4.935824 6.782466 6.166382 6.994899 34 H 6.905699 6.393438 8.135124 7.703945 8.492315 35 H 6.155306 4.567276 7.079530 5.745971 6.908931 36 H 7.641648 6.262164 8.679875 7.488452 8.617483 37 H 6.510017 5.477957 7.585305 6.716399 7.679771 38 H 6.878423 5.241744 7.733334 6.315558 7.492510 39 H 8.692009 6.902659 9.568025 7.970169 9.251653 40 H 11.115094 10.188871 12.341804 11.511520 12.528661 41 H 11.112970 9.373980 12.033267 10.441311 11.732305 42 H 9.172727 8.566262 10.323549 9.787188 10.608048 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810045 8.420316 10.573006 9.292766 10.339591 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310397 3.326628 0.000000 34 H 9.860023 2.569550 1.773748 0.000000 35 H 8.144495 3.051610 4.221809 4.677293 0.000000 36 H 9.885689 2.507717 4.711255 4.520812 1.771418 37 H 8.978007 2.481677 4.887657 4.824468 1.768631 38 H 8.661097 4.021567 2.530844 3.477143 3.441560 39 H 10.395781 4.260710 4.486808 4.652141 3.443781 40 H 13.880468 4.514212 6.118361 4.702369 6.481134 41 H 12.868362 5.748873 6.554734 6.208337 5.498381 42 H 11.904169 4.686794 3.636819 2.543241 6.701906 43 H 6.621749 5.159313 4.589513 5.146983 5.893662 44 H 11.355622 6.844795 4.764700 5.173443 7.097976 45 H 4.571689 6.838856 5.868014 6.893421 6.637263 46 H 4.588435 5.533690 4.471822 5.918460 3.687672 47 H 2.665328 8.940387 7.657962 8.959210 8.104036 48 H 2.666965 8.006619 6.669969 8.255164 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030778 4.588936 2.400736 0.000000 40 H 5.012724 6.203715 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726531 2.496964 4.284237 42 H 6.213059 6.990957 4.555217 5.339186 4.216682 43 H 6.831243 5.669364 6.558948 8.232597 9.327575 44 H 7.099284 8.264028 3.743431 4.593964 6.582530 45 H 7.975067 6.751362 7.385603 9.197421 11.158010 46 H 5.407609 4.834122 4.361564 5.890321 9.428238 47 H 9.673614 8.510764 8.750578 10.620953 13.245278 48 H 7.710665 7.101399 6.423410 7.945950 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390225 7.451967 0.000000 44 H 5.497811 4.153381 9.283166 0.000000 45 H 11.556151 9.167843 2.260235 10.223850 0.000000 46 H 8.356566 8.027118 4.769046 7.687949 4.279918 47 H 13.081595 11.124413 4.703258 11.485182 2.451355 48 H 10.378805 10.227676 6.322888 9.316550 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471750674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073431384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3319 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 894. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2379 894. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000003464 -0.000002085 2 9 0.000000208 -0.000003804 -0.000001367 3 9 0.000000389 -0.000000413 -0.000001578 4 8 -0.000000088 0.000001454 0.000000537 5 7 -0.000000836 -0.000001918 0.000002867 6 7 0.000000320 0.000000217 -0.000001302 7 7 -0.000001016 -0.000000266 0.000003956 8 7 -0.000001333 -0.000002524 0.000004910 9 7 -0.000000214 0.000005672 0.000001764 10 6 0.000000048 -0.000000375 -0.000000202 11 6 0.000000522 -0.000000709 -0.000002130 12 6 -0.000000399 -0.000001992 0.000001251 13 6 0.000000138 -0.000000403 -0.000000559 14 6 0.000000925 0.000001060 -0.000003453 15 6 0.000000411 -0.000001097 -0.000001785 16 6 0.000000212 -0.000002099 -0.000001129 17 6 0.000000150 0.000001326 -0.000000375 18 6 0.000000258 -0.000000570 -0.000001031 19 6 0.000000299 -0.000002152 -0.000001497 20 6 0.000000222 0.000001342 -0.000000706 21 6 -0.000001016 -0.000003270 0.000003504 22 6 0.000000257 -0.000002556 -0.000001425 23 6 0.000000299 -0.000000409 -0.000001224 24 6 0.000000136 0.000000744 -0.000000465 25 6 -0.000001348 -0.000000703 0.000005167 26 6 0.000000147 0.000000090 -0.000000372 27 6 0.000000111 0.000002720 0.000000016 28 6 0.000000021 0.000001375 0.000000083 29 6 0.000000091 0.000003983 0.000000681 30 6 0.000000004 0.000003321 0.000000673 31 6 -0.000000367 0.000004553 0.000001396 32 1 0.000000638 -0.000002026 -0.000002786 33 1 -0.000000506 -0.000001719 0.000001719 34 1 -0.000000285 -0.000003469 0.000000605 35 1 0.000000804 0.000002359 -0.000002804 36 1 0.000000996 0.000001361 -0.000003685 37 1 0.000001266 0.000000760 -0.000004828 38 1 -0.000000422 0.000001521 0.000001877 39 1 0.000000084 0.000002662 0.000000061 40 1 0.000000363 -0.000003510 -0.000001915 41 1 0.000000236 0.000002679 -0.000000535 42 1 -0.000000892 -0.000004681 0.000002799 43 1 0.000000221 -0.000003508 -0.000001367 44 1 -0.000001582 0.000000352 0.000006227 45 1 0.000000143 -0.000001421 -0.000000782 46 1 0.000000110 0.000003206 -0.000000006 47 1 -0.000000061 0.000000822 0.000000246 48 1 -0.000000076 0.000005480 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000017 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= -5.00D-12 DEPred=-3.85D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00145 0.00239 0.00340 0.00381 0.00600 Eigenvalues --- 0.00771 0.00966 0.01403 0.01430 0.01587 Eigenvalues --- 0.01851 0.01919 0.01931 0.02105 0.02120 Eigenvalues --- 0.02180 0.02187 0.02206 0.02223 0.02227 Eigenvalues --- 0.02236 0.02252 0.02255 0.02273 0.02280 Eigenvalues --- 0.02296 0.02316 0.02322 0.02331 0.02457 Eigenvalues --- 0.02509 0.02560 0.02635 0.03132 0.04076 Eigenvalues --- 0.04905 0.05230 0.05401 0.05564 0.05680 Eigenvalues --- 0.05783 0.06041 0.06329 0.06561 0.06891 Eigenvalues --- 0.07765 0.08160 0.08494 0.09216 0.12875 Eigenvalues --- 0.14944 0.15256 0.15708 0.15974 0.15992 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16018 Eigenvalues --- 0.16030 0.16107 0.16206 0.16897 0.17338 Eigenvalues --- 0.18674 0.19264 0.20328 0.22078 0.22325 Eigenvalues --- 0.22469 0.22812 0.23546 0.23924 0.24202 Eigenvalues --- 0.24682 0.24883 0.24919 0.25026 0.25120 Eigenvalues --- 0.25399 0.25545 0.25882 0.26308 0.27756 Eigenvalues --- 0.28911 0.29424 0.30213 0.31898 0.32622 Eigenvalues --- 0.33046 0.33556 0.33827 0.34567 0.34970 Eigenvalues --- 0.35001 0.35033 0.35280 0.35643 0.35897 Eigenvalues --- 0.35936 0.35974 0.36039 0.36074 0.36127 Eigenvalues --- 0.36150 0.36224 0.36444 0.36568 0.36626 Eigenvalues --- 0.38587 0.40492 0.41707 0.42341 0.42921 Eigenvalues --- 0.43839 0.44513 0.45273 0.45937 0.46666 Eigenvalues --- 0.47246 0.47610 0.48036 0.48276 0.48308 Eigenvalues --- 0.48773 0.49091 0.50210 0.52585 0.52878 Eigenvalues --- 0.53787 0.54792 0.55788 0.56773 0.60893 Eigenvalues --- 0.65708 0.66177 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.77964169D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44529765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00000 -0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00000 -0.00000 1.85361 D64 -1.27817 -0.00000 0.00000 -0.00000 -0.00000 -1.27817 D65 -2.27087 -0.00000 0.00000 -0.00000 -0.00000 -2.27088 D66 0.88054 -0.00000 0.00000 -0.00000 -0.00000 0.88053 D67 -0.17794 -0.00000 0.00000 -0.00000 -0.00000 -0.17794 D68 2.97347 -0.00000 0.00000 -0.00000 -0.00000 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03714 0.00000 0.00000 -0.00000 -0.00000 -3.03714 D90 0.10465 -0.00000 0.00000 -0.00000 -0.00000 0.10465 D91 0.11002 -0.00000 0.00000 -0.00000 -0.00000 0.11002 D92 -3.03138 -0.00000 0.00000 -0.00000 -0.00000 -3.03138 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00000 -0.00000 0.01226 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00000 -0.00000 -3.12953 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.837700D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589745 2.604819 2 9 0 -3.553210 -0.922567 1.742790 3 9 0 -6.929473 -0.949138 -1.488803 4 8 0 -0.781923 0.296160 -1.225500 5 7 0 -2.162952 1.985912 0.796584 6 7 0 1.557646 -1.052120 0.242968 7 7 0 -1.952303 2.722394 -0.314908 8 7 0 -3.769990 3.465094 0.788650 9 7 0 8.637548 0.813733 -1.740336 10 6 0 -1.499927 -0.193397 -0.121944 11 6 0 -0.867511 -1.557397 0.270767 12 6 0 -1.362001 0.809635 1.042950 13 6 0 -2.968105 -0.399167 -0.485151 14 6 0 -0.773083 -2.484157 -0.937945 15 6 0 0.486261 -1.378418 0.890783 16 6 0 -3.928669 -0.756600 0.453171 17 6 0 -3.409645 -0.235989 -1.795241 18 6 0 2.649077 -0.943740 1.072463 19 6 0 -5.261914 -0.947323 0.151720 20 6 0 -4.738706 -0.418105 -2.151150 21 6 0 -3.256391 2.432422 1.429522 22 6 0 2.388544 -1.197907 2.391560 23 6 0 -5.642528 -0.770699 -1.166579 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940952 3.596731 -0.270645 26 6 0 5.117475 -0.564247 1.250487 27 6 0 4.009598 -0.218050 -0.859898 28 6 0 6.324767 -0.207249 0.682287 29 6 0 5.212673 0.139750 -1.438529 30 6 0 6.379290 0.147884 -0.669328 31 6 0 7.625288 0.515456 -1.260752 32 1 0 -1.527383 -1.994835 1.021256 33 1 0 -0.315918 1.101862 1.117518 34 1 0 -1.683420 0.381070 1.987335 35 1 0 -0.090135 -2.060898 -1.669893 36 1 0 -1.751068 -2.613718 -1.398577 37 1 0 -0.399902 -3.460457 -0.633875 38 1 0 -1.005495 1.237533 -1.313788 39 1 0 -2.679809 0.034299 -2.543599 40 1 0 -5.973247 -1.219407 0.915829 41 1 0 -5.075240 -0.290698 -3.168993 42 1 0 -3.627179 1.983691 2.335873 43 1 0 3.062512 -1.175403 3.230309 44 1 0 -3.059306 4.354089 -1.027059 45 1 0 5.093036 -0.845711 2.293859 46 1 0 3.100937 -0.226615 -1.443248 47 1 0 7.228201 -0.204286 1.274650 48 1 0 5.256814 0.414300 -2.482553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945557 3.359669 6.046259 2.975118 0.000000 6 N 2.557852 5.327954 8.662611 3.073734 4.835181 7 N 5.860540 4.481379 6.295269 2.843516 1.349886 8 N 7.010931 4.495436 5.886814 4.798697 2.184174 9 N 9.332348 12.796933 15.668540 9.447718 11.156198 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809158 12 C 3.549332 2.879530 6.363945 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953260 4.165814 6.368742 2.795161 4.992178 15 C 1.744968 4.153437 7.799989 2.981804 4.283213 16 C 5.204053 1.353377 3.579548 3.718635 3.279797 17 C 6.195075 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238441 9.915076 4.311583 5.640443 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345991 4.101542 2.349503 4.125910 4.593794 21 C 5.787724 3.382630 5.783001 4.211383 1.339997 22 C 1.711771 5.983406 10.096759 5.036588 5.778993 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058020 5.101998 6.627944 25 C 6.977626 4.985261 6.169047 4.057946 2.083026 26 C 4.699344 8.692039 12.360454 6.455518 7.727481 27 C 4.960114 8.029096 10.981498 4.832882 6.760307 28 C 6.069808 9.960461 13.451354 7.375508 8.767234 29 C 6.275435 9.385628 12.190978 6.000419 7.924890 30 C 6.751811 10.277097 13.379020 7.184309 8.859861 31 C 8.175440 11.663961 14.630042 8.410145 10.109625 32 H 2.791834 2.402987 6.047848 3.294280 4.037422 33 H 3.250107 3.869022 7.398555 2.521121 2.072697 34 H 3.180980 2.292463 6.432268 3.337995 2.055081 35 H 4.379215 4.993504 6.931476 2.496352 5.172692 36 H 4.822950 3.996985 5.440114 3.071903 5.113216 37 H 3.908812 4.693909 7.047903 3.822059 5.900636 38 H 5.136296 4.527643 6.317094 0.971578 2.520604 39 H 6.388347 4.477896 4.487694 2.325495 3.902917 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294220 5.180873 2.587425 4.749119 5.421271 42 H 5.646102 2.967079 5.842498 4.860722 2.124471 43 H 2.444569 6.785603 11.052646 6.066251 6.574375 44 H 7.932433 5.979892 6.581461 4.657536 3.120478 45 H 4.431105 8.664130 12.603966 6.942975 7.931537 46 H 4.882443 7.410321 10.056503 3.923941 6.133567 47 H 6.770412 10.815447 14.444072 8.406145 9.655012 48 H 7.094786 9.861909 12.302524 6.169318 8.262906 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006190 2.252428 0.000000 9 N 7.585507 10.854482 12.937252 0.000000 10 C 3.196768 2.956977 4.400787 10.315130 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553933 2.418860 3.593681 10.379677 1.543397 13 C 4.630220 3.287093 4.147060 11.736176 1.526371 14 C 2.979528 5.374654 6.881582 10.003994 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524844 16 C 5.498288 4.074232 4.237975 12.852519 2.558660 17 C 5.430870 3.614867 4.528174 12.092964 2.539440 18 C 1.375147 6.044670 7.792483 6.845608 4.382221 19 C 6.820975 4.963677 4.701164 14.137759 3.846536 20 C 6.765931 4.582419 4.965891 13.439135 3.828558 21 C 6.060107 2.197217 1.319437 12.415069 3.519536 22 C 2.308266 6.444895 7.889261 7.756889 4.737821 23 C 7.342243 5.152165 5.027053 14.379159 4.311112 24 C 2.445946 6.802146 8.711619 5.379324 5.490857 25 C 6.489453 1.320549 1.351569 11.998614 4.057552 26 C 3.731688 7.951996 9.769131 4.820246 6.768391 27 C 2.814969 6.669894 8.763860 4.822621 5.558781 28 C 4.861301 8.836690 10.742511 3.501494 7.865928 29 C 4.196095 7.698666 9.833946 3.503585 6.848605 30 C 5.051786 8.727494 10.776710 2.586531 7.905578 31 C 6.444746 9.873978 11.947920 1.159155 9.223281 32 H 3.318410 4.921193 5.907134 10.901389 2.133739 33 H 2.985753 2.712143 4.198051 9.402921 2.148450 34 H 3.949855 3.294604 3.911755 10.982036 2.193796 35 H 2.718796 5.308816 7.079714 9.189174 2.805569 36 H 4.010094 5.448754 6.768454 10.944751 2.747875 37 H 3.225049 6.382738 7.832263 10.058254 3.485085 38 H 3.773022 2.024603 4.126100 9.661772 1.926789 39 H 5.186646 3.566817 4.905378 11.372569 2.703401 40 H 7.562743 5.763723 5.178327 14.988803 4.705344 41 H 7.497761 5.193964 5.610044 13.831174 4.698599 42 H 6.362296 3.221417 2.146823 12.977203 3.912260 43 H 3.347241 7.273909 8.612723 7.729489 5.746110 44 H 7.221933 2.096436 2.142938 12.241702 4.891883 45 H 4.092400 8.317081 9.970052 5.620681 7.051864 46 H 2.430335 5.958610 8.112935 5.641334 4.786951 47 H 5.825666 9.765951 11.604342 3.480340 8.839164 48 H 4.823142 7.873839 10.074289 3.484221 7.182988 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377664 5.854525 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807469 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430302 5.995370 5.368443 22 C 3.902421 4.462685 6.132466 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493390 24 C 4.915481 5.510354 6.982245 5.285706 3.572123 25 C 5.581874 3.462156 4.001743 6.490157 6.151976 26 C 6.145426 6.626782 8.271415 6.570690 4.715974 27 C 5.182513 5.790599 6.990106 5.292954 4.101858 28 C 7.329469 7.762122 9.367883 7.628167 5.958462 29 C 6.539927 7.059237 8.253757 6.554750 5.483567 30 C 7.503858 7.955966 9.365201 7.626023 6.284213 31 C 8.875242 9.282508 10.661055 8.923818 7.692956 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158541 2.616618 34 H 2.714768 1.085744 2.893505 4.194699 3.000956 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732113 39 H 3.706559 3.898859 2.123257 3.543494 4.880036 40 H 5.157410 5.039520 3.415613 5.663724 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751075 6.231004 5.505674 43 H 4.934560 5.319890 7.125695 5.813687 3.485923 44 H 6.436923 4.441727 4.784917 7.210851 7.007910 45 H 6.334628 6.780298 8.538401 6.894955 4.845077 46 H 4.522987 5.212754 6.146625 4.512190 3.689293 47 H 8.269174 8.652935 10.348891 8.608945 6.854173 48 H 6.998266 7.509606 8.502979 6.866333 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188436 6.811792 4.132502 4.810818 22 C 6.622634 7.216203 1.368392 7.975536 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707615 1.466548 9.219145 9.076527 25 C 4.522277 4.151362 7.325861 5.119929 4.784049 26 C 9.083250 9.060684 2.503737 10.444412 10.427694 27 C 8.064134 7.477991 2.472177 9.355005 8.845347 28 C 10.270698 10.044787 3.768999 11.622409 11.422489 29 C 9.377959 8.637870 3.748474 10.650239 9.992446 30 C 10.408271 9.860947 4.259104 11.721400 11.230582 31 C 11.749451 11.073396 5.686460 13.046638 12.431118 32 H 2.760819 3.816950 4.306999 3.974933 4.781509 33 H 4.116698 4.454790 3.602460 5.440109 5.705746 34 H 2.947727 4.203391 4.621974 4.235531 5.205815 35 H 4.576345 3.790138 4.033837 5.595142 4.953744 36 H 3.408783 2.926058 5.315651 4.184056 3.783260 37 H 4.576539 4.561197 4.306011 5.529210 5.512100 38 H 3.955206 2.860594 4.879349 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144235 40 H 2.146751 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338362 4.694721 7.039705 4.004213 5.209366 43 H 7.534221 8.247876 2.209274 8.878388 9.507502 44 H 5.391291 4.667082 8.066017 5.860544 5.182452 45 H 9.207998 9.454527 2.733926 10.574690 10.798337 46 H 7.300181 6.520097 2.654665 8.544039 7.873868 47 H 11.200697 11.071991 4.642849 12.562485 12.449445 48 H 9.714040 8.717957 4.613318 10.928726 10.035594 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858199 2.533826 9.730166 0.000000 25 C 2.084631 7.647183 5.213027 8.084682 0.000000 26 C 8.895714 3.025003 11.030073 1.398391 9.195968 27 C 8.066042 3.762966 9.672797 1.398285 7.950466 28 C 9.966184 4.404189 12.122374 2.416914 10.061406 29 C 9.230770 4.943138 10.896710 2.417045 8.932876 30 C 10.122778 5.206366 12.067111 2.792794 9.945874 31 C 11.372039 6.610484 13.330342 4.220170 11.050792 32 H 4.770404 4.224607 4.818667 5.677302 5.910397 33 H 3.242548 3.771768 6.090678 4.619524 3.878423 34 H 2.644511 4.386052 5.191174 5.900064 4.125571 35 H 6.310425 4.835701 5.722500 4.811633 6.487974 36 H 5.977263 5.788441 4.312076 6.337266 6.423218 37 H 6.866088 4.695511 5.916393 5.335340 7.509512 38 H 3.744334 5.583948 5.055368 5.570191 3.224896 39 H 4.676444 7.180691 3.364805 7.310545 4.233844 40 H 4.580507 8.491041 2.155721 9.946750 5.813580 41 H 5.645346 9.351516 2.135856 9.737065 5.297896 42 H 1.077179 6.805482 4.890345 8.200902 3.141137 43 H 7.495850 1.076215 9.760847 2.939876 8.430392 44 H 3.125130 8.496510 5.740728 8.695961 1.076922 45 H 9.011447 2.729078 11.279743 2.155586 9.531890 46 H 7.465849 4.019535 8.764745 2.137951 7.245508 47 H 10.812164 5.065279 13.112440 3.397099 10.965734 48 H 9.583935 5.880746 11.042268 3.397311 9.067732 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684661 4.935831 6.782471 6.166390 6.994906 34 H 6.905704 6.393444 8.135129 7.703952 8.492321 35 H 6.155306 4.567273 7.079529 5.745969 6.908930 36 H 7.641647 6.262162 8.679874 7.488450 8.617481 37 H 6.510016 5.477953 7.585303 6.716395 7.679767 38 H 6.878422 5.241746 7.733334 6.315561 7.492511 39 H 8.692007 6.902658 9.568024 7.970168 9.251652 40 H 11.115096 10.188872 12.341805 11.511521 12.528662 41 H 11.112969 9.373978 12.033266 10.441310 11.732303 42 H 9.172733 8.566269 10.323555 9.787196 10.608055 43 H 2.918232 4.306191 4.251123 5.305739 5.287653 44 H 9.810046 8.420321 10.573008 9.292772 10.339595 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310403 3.326627 0.000000 34 H 9.860029 2.569549 1.773748 0.000000 35 H 8.144492 3.051610 4.221811 4.677294 0.000000 36 H 9.885686 2.507717 4.711255 4.520811 1.771418 37 H 8.978003 2.481677 4.887657 4.824468 1.768631 38 H 8.661099 4.021567 2.530844 3.477143 3.441561 39 H 10.395780 4.260712 4.486808 4.652140 3.443781 40 H 13.880469 4.514212 6.118361 4.702369 6.481132 41 H 12.868360 5.748875 6.554734 6.208336 5.498380 42 H 11.904178 4.686794 3.636819 2.543241 6.701905 43 H 6.621749 5.159313 4.589511 5.146985 5.893662 44 H 11.355627 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838856 5.868016 6.893424 6.637263 46 H 4.588434 5.533690 4.471831 5.918466 3.687669 47 H 2.665328 8.940387 7.657966 8.959215 8.104035 48 H 2.666965 8.006618 6.669977 8.255171 5.947847 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030780 4.588937 2.400736 0.000000 40 H 5.012721 6.203714 5.973801 4.938234 0.000000 41 H 4.425032 6.191364 4.726531 2.496964 4.284237 42 H 6.213057 6.990957 4.555217 5.339184 4.216681 43 H 6.831243 5.669365 6.558945 8.232596 9.327577 44 H 7.099285 8.264028 3.743431 4.593963 6.582532 45 H 7.975067 6.751362 7.385601 9.197420 11.158012 46 H 5.407607 4.834118 4.361568 5.890320 9.428239 47 H 9.673613 8.510762 8.750577 10.620951 13.245280 48 H 7.710662 7.101394 6.423414 7.945949 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390224 7.451970 0.000000 44 H 5.497811 4.153381 9.283163 0.000000 45 H 11.556151 9.167847 2.260235 10.223849 0.000000 46 H 8.356565 8.027126 4.769046 7.687955 4.279918 47 H 13.081593 11.124419 4.703258 11.485183 2.451355 48 H 10.378803 10.227685 6.322888 9.316558 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470857097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072537809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003469 -0.000002079 2 9 0.000000195 -0.000003785 -0.000001441 3 9 0.000000399 -0.000000406 -0.000001576 4 8 -0.000000078 0.000001465 0.000000511 5 7 -0.000000755 -0.000001941 0.000002820 6 7 0.000000447 0.000000284 -0.000001349 7 7 -0.000001074 -0.000000394 0.000004093 8 7 -0.000001399 -0.000002405 0.000004871 9 7 -0.000000196 0.000005700 0.000001766 10 6 0.000000035 -0.000000352 -0.000000167 11 6 0.000000471 -0.000000704 -0.000002175 12 6 -0.000000457 -0.000001901 0.000001257 13 6 0.000000123 -0.000000438 -0.000000465 14 6 0.000000924 0.000001044 -0.000003446 15 6 0.000000355 -0.000001145 -0.000001714 16 6 0.000000119 -0.000002124 -0.000001110 17 6 0.000000193 0.000001322 -0.000000373 18 6 0.000000244 -0.000000590 -0.000000927 19 6 0.000000398 -0.000002119 -0.000001506 20 6 0.000000146 0.000001327 -0.000000736 21 6 -0.000000855 -0.000003332 0.000003449 22 6 0.000000272 -0.000002557 -0.000001494 23 6 0.000000286 -0.000000427 -0.000001129 24 6 0.000000095 0.000000733 -0.000000469 25 6 -0.000001384 -0.000000669 0.000005148 26 6 0.000000141 0.000000081 -0.000000365 27 6 0.000000115 0.000002717 0.000000018 28 6 0.000000036 0.000001388 0.000000056 29 6 0.000000100 0.000003984 0.000000700 30 6 0.000000021 0.000003328 0.000000671 31 6 -0.000000400 0.000004527 0.000001405 32 1 0.000000634 -0.000002027 -0.000002782 33 1 -0.000000509 -0.000001735 0.000001712 34 1 -0.000000267 -0.000003475 0.000000595 35 1 0.000000820 0.000002371 -0.000002815 36 1 0.000000986 0.000001363 -0.000003687 37 1 0.000001270 0.000000754 -0.000004822 38 1 -0.000000422 0.000001512 0.000001871 39 1 0.000000113 0.000002664 0.000000024 40 1 0.000000375 -0.000003496 -0.000001939 41 1 0.000000236 0.000002679 -0.000000563 42 1 -0.000000907 -0.000004680 0.000002829 43 1 0.000000190 -0.000003512 -0.000001407 44 1 -0.000001593 0.000000353 0.000006226 45 1 0.000000140 -0.000001423 -0.000000783 46 1 0.000000108 0.000003204 -0.000000005 47 1 -0.000000069 0.000000823 0.000000249 48 1 -0.000000082 0.000005483 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000036 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 Trust test= 0.00D+00 RLast= 7.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00129 0.00222 0.00381 0.00404 0.00605 Eigenvalues --- 0.00768 0.00961 0.01396 0.01430 0.01590 Eigenvalues --- 0.01856 0.01916 0.01932 0.02106 0.02120 Eigenvalues --- 0.02180 0.02187 0.02208 0.02221 0.02228 Eigenvalues --- 0.02236 0.02250 0.02255 0.02271 0.02279 Eigenvalues --- 0.02299 0.02316 0.02323 0.02331 0.02458 Eigenvalues --- 0.02506 0.02557 0.02641 0.03143 0.04106 Eigenvalues --- 0.04914 0.05195 0.05409 0.05566 0.05680 Eigenvalues --- 0.05783 0.06039 0.06320 0.06665 0.06892 Eigenvalues --- 0.07766 0.08245 0.08465 0.09199 0.12962 Eigenvalues --- 0.14815 0.15380 0.15711 0.15973 0.15991 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16019 Eigenvalues --- 0.16031 0.16106 0.16214 0.16917 0.17315 Eigenvalues --- 0.18744 0.19160 0.20178 0.22096 0.22418 Eigenvalues --- 0.22531 0.22793 0.23529 0.23922 0.24178 Eigenvalues --- 0.24673 0.24869 0.24925 0.25035 0.25125 Eigenvalues --- 0.25391 0.25526 0.25884 0.26286 0.27663 Eigenvalues --- 0.28931 0.29420 0.30213 0.31901 0.32627 Eigenvalues --- 0.32981 0.33544 0.33851 0.34565 0.34969 Eigenvalues --- 0.35001 0.35034 0.35282 0.35640 0.35892 Eigenvalues --- 0.35936 0.35976 0.36044 0.36089 0.36131 Eigenvalues --- 0.36151 0.36215 0.36443 0.36574 0.36629 Eigenvalues --- 0.38585 0.40353 0.41802 0.42414 0.42918 Eigenvalues --- 0.43788 0.44667 0.45269 0.45943 0.46576 Eigenvalues --- 0.47239 0.47596 0.47996 0.48260 0.48327 Eigenvalues --- 0.48758 0.49091 0.50205 0.52566 0.52879 Eigenvalues --- 0.53779 0.54754 0.55925 0.56944 0.60976 Eigenvalues --- 0.65702 0.66286 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.71688456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28732408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01573 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90840 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81953 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89617 0.00000 0.00000 0.00001 0.00001 -0.89616 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21344 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00002 0.00002 1.85363 D64 -1.27817 0.00000 0.00000 0.00002 0.00002 -1.27815 D65 -2.27088 0.00000 0.00000 0.00002 0.00002 -2.27086 D66 0.88053 0.00000 0.00000 0.00002 0.00002 0.88055 D67 -0.17794 0.00000 0.00000 0.00002 0.00002 -0.17792 D68 2.97347 0.00000 0.00000 0.00002 0.00002 2.97349 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 0.00001 0.00001 -3.03714 D90 0.10465 0.00000 0.00000 0.00001 0.00001 0.10466 D91 0.11002 0.00000 0.00000 0.00001 0.00001 0.11003 D92 -3.03138 0.00000 0.00000 0.00001 0.00001 -3.03137 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.509108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735921 -1.589792 2.604810 2 9 0 -3.553198 -0.922541 1.742802 3 9 0 -6.929489 -0.949118 -1.488762 4 8 0 -0.781927 0.296132 -1.225524 5 7 0 -2.162920 1.985913 0.796561 6 7 0 1.557639 -1.052130 0.242966 7 7 0 -1.952279 2.722382 -0.314939 8 7 0 -3.769948 3.465107 0.788631 9 7 0 8.637529 0.813804 -1.740305 10 6 0 -1.499925 -0.193410 -0.121957 11 6 0 -0.867517 -1.557412 0.270759 12 6 0 -1.361978 0.809630 1.042928 13 6 0 -2.968108 -0.399171 -0.485149 14 6 0 -0.773093 -2.484176 -0.937951 15 6 0 0.486255 -1.378440 0.890777 16 6 0 -3.928667 -0.756585 0.453184 17 6 0 -3.409656 -0.236004 -1.795238 18 6 0 2.649070 -0.943759 1.072462 19 6 0 -5.261915 -0.947298 0.151747 20 6 0 -4.738722 -0.418113 -2.151134 21 6 0 -3.256350 2.432436 1.429507 22 6 0 2.388537 -1.197946 2.391556 23 6 0 -5.642539 -0.770687 -1.166551 24 6 0 3.943379 -0.573158 0.490929 25 6 0 -2.940921 3.596726 -0.270674 26 6 0 5.117467 -0.564263 1.250491 27 6 0 4.009585 -0.218022 -0.859884 28 6 0 6.324757 -0.207246 0.682297 29 6 0 5.212658 0.139796 -1.438509 30 6 0 6.379276 0.147918 -0.669309 31 6 0 7.625271 0.515510 -1.260727 32 1 0 -1.527393 -1.994844 1.021248 33 1 0 -0.315892 1.101848 1.117482 34 1 0 -1.683389 0.381075 1.987320 35 1 0 -0.090139 -2.060925 -1.669897 36 1 0 -1.751078 -2.613730 -1.398586 37 1 0 -0.399921 -3.460479 -0.633877 38 1 0 -1.005493 1.237506 -1.313817 39 1 0 -2.679824 0.034269 -2.543605 40 1 0 -5.973245 -1.219368 0.915864 41 1 0 -5.075263 -0.290714 -3.168976 42 1 0 -3.627130 1.983716 2.335866 43 1 0 3.062505 -1.175452 3.230304 44 1 0 -3.059277 4.354079 -1.027094 45 1 0 5.093030 -0.845751 2.293856 46 1 0 3.100923 -0.226577 -1.443233 47 1 0 7.228191 -0.204293 1.274659 48 1 0 5.256796 0.414371 -2.482527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425475 0.000000 3 F 8.713570 4.673655 0.000000 4 O 4.531227 4.239819 6.277935 0.000000 5 N 4.945574 3.359664 6.046262 2.975119 0.000000 6 N 2.557852 5.327941 8.662611 3.073734 4.835156 7 N 5.860563 4.481373 6.295267 2.843515 1.349886 8 N 7.010946 4.495428 5.886815 4.798697 2.184174 9 N 9.332347 12.796904 15.668543 9.447705 11.156130 10 C 3.792644 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127755 6.341406 2.383655 3.809158 12 C 3.549349 2.879528 6.363947 2.397084 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824842 14 C 3.953251 4.165828 6.368753 2.795155 4.992179 15 C 1.744967 4.153429 7.799986 2.981812 4.283208 16 C 5.204047 1.353377 3.579547 3.718635 3.279796 17 C 6.195076 3.606891 3.604398 2.740931 3.634376 18 C 2.534873 6.238424 9.915074 4.311589 5.640420 19 C 6.511863 2.334905 2.339246 4.849050 4.315470 20 C 7.345988 4.101542 2.349503 4.125909 4.593800 21 C 5.787735 3.382624 5.783005 4.211384 1.339997 22 C 1.711771 5.983389 10.096752 5.036603 5.778990 23 C 7.455123 3.585072 1.338617 4.976659 4.853906 24 C 3.973641 7.608411 11.058019 5.101999 6.627907 25 C 6.977646 4.985253 6.169045 4.057945 2.083026 26 C 4.699344 8.692017 12.360452 6.455523 7.727450 27 C 4.960114 8.029072 10.981499 4.832870 6.760249 28 C 6.069808 9.960437 13.451353 7.375508 8.767193 29 C 6.275434 9.385602 12.190980 6.000404 7.924825 30 C 6.751810 10.277072 13.379021 7.184300 8.859804 31 C 8.175440 11.663934 14.630044 8.410134 10.109561 32 H 2.791832 2.402990 6.047837 3.294279 4.037426 33 H 3.250136 3.869022 7.398556 2.521119 2.072697 34 H 3.180986 2.292463 6.432272 3.337995 2.055081 35 H 4.379207 4.993516 6.931496 2.496348 5.172691 36 H 4.822944 3.997008 5.440129 3.071889 5.113218 37 H 3.908798 4.693920 7.047909 3.822055 5.900636 38 H 5.136319 4.527640 6.317093 0.971578 2.520605 39 H 6.388354 4.477896 4.487694 2.325495 3.902924 40 H 6.928395 2.574599 2.601858 5.816534 4.980625 41 H 8.294219 5.180873 2.587425 4.749119 5.421278 42 H 5.646106 2.967073 5.842505 4.860723 2.124471 43 H 2.444568 6.785585 11.052636 6.066269 6.574375 44 H 7.932456 5.979882 6.581456 4.657535 3.120478 45 H 4.431105 8.664111 12.603962 6.942985 7.931521 46 H 4.882442 7.410298 10.056506 3.923919 6.133501 47 H 6.770412 10.815424 14.444070 8.406148 9.654975 48 H 7.094785 9.861883 12.302529 6.169296 8.262830 6 7 8 9 10 6 N 0.000000 7 N 5.184373 0.000000 8 N 7.006166 2.252428 0.000000 9 N 7.585507 10.854417 12.937172 0.000000 10 C 3.196759 2.956976 4.400786 10.315110 0.000000 11 C 2.477391 4.453806 5.823916 10.000648 1.553920 12 C 3.553906 2.418859 3.593681 10.379622 1.543397 13 C 4.630215 3.287091 4.147060 11.736163 1.526371 14 C 2.979536 5.374651 6.881584 10.004012 2.538059 15 C 1.293832 4.921071 6.448693 8.841482 2.524844 16 C 5.498281 4.074228 4.237971 12.852502 2.558660 17 C 5.430871 3.614869 4.528180 12.092964 2.539440 18 C 1.375147 6.044657 7.792461 6.845607 4.382216 19 C 6.820970 4.963672 4.701160 14.137747 3.846536 20 C 6.765933 4.582421 4.965897 13.439140 3.828558 21 C 6.060080 2.197217 1.319437 12.414992 3.519536 22 C 2.308266 6.444903 7.889257 7.756888 4.737824 23 C 7.342242 5.152164 5.027055 14.379158 4.311112 24 C 2.445946 6.802117 8.711580 5.379323 5.490846 25 C 6.489432 1.320549 1.351569 11.998541 4.057551 26 C 3.731688 7.951975 9.769098 4.820245 6.768384 27 C 2.814969 6.669839 8.763799 4.822621 5.558762 28 C 4.861301 8.836658 10.742465 3.501494 7.865917 29 C 4.196095 7.698602 9.833873 3.503585 6.848584 30 C 5.051786 8.727442 10.776645 2.586531 7.905561 31 C 6.444746 9.873918 11.947846 1.159155 9.223262 32 H 3.318412 4.921194 5.907134 10.901391 2.133739 33 H 2.985719 2.712143 4.198052 9.402854 2.148449 34 H 3.949824 3.294604 3.911756 10.981976 2.193796 35 H 2.718802 5.308813 7.079716 9.189190 2.805571 36 H 4.010100 5.448749 6.768457 10.944767 2.747874 37 H 3.225065 6.382735 7.832264 10.058290 3.485085 38 H 3.773016 2.024603 4.126101 9.661743 1.926788 39 H 5.186650 3.566823 4.905387 11.372575 2.703402 40 H 7.562736 5.763717 5.178321 14.988787 4.705344 41 H 7.497766 5.193968 5.610053 13.831187 4.698599 42 H 6.362266 3.221417 2.146823 12.977124 3.912260 43 H 3.347241 7.273921 8.612722 7.729488 5.746114 44 H 7.221915 2.096436 2.142938 12.241630 4.891881 45 H 4.092399 8.317077 9.970034 5.620680 7.051862 46 H 2.430335 5.958544 8.112867 5.641334 4.786927 47 H 5.825665 9.765924 11.604300 3.480339 8.839155 48 H 4.823142 7.873761 10.074203 3.484221 7.182963 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888422 3.061106 0.000000 15 C 1.499717 2.868233 3.845096 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857133 4.479924 17 C 3.532270 3.652605 1.392092 3.569410 4.868055 18 C 3.658645 4.377642 5.854521 4.257446 2.213532 19 C 4.438145 4.369269 2.442874 4.868158 5.811498 20 C 4.706357 4.807472 2.431242 4.633211 6.121751 21 C 4.792505 2.524201 3.430305 5.995373 5.368435 22 C 3.902421 4.462681 6.132464 4.768218 2.429731 23 C 5.048330 5.069754 2.784765 5.167186 6.493388 24 C 4.915481 5.510319 6.982238 5.285716 3.572123 25 C 5.581872 3.462155 4.001741 6.490155 6.151974 26 C 6.145426 6.626754 8.271410 6.570696 4.715974 27 C 5.182514 5.790548 6.990095 5.292972 4.101858 28 C 7.329469 7.762086 9.367876 7.628177 5.958462 29 C 6.539927 7.059182 8.253745 6.554770 5.483567 30 C 7.503859 7.955918 9.365191 7.626039 6.284213 31 C 8.875242 9.282455 10.661043 8.923835 7.692956 32 H 1.090878 2.809432 2.625084 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158534 2.616613 34 H 2.714767 1.085744 2.893508 4.194700 3.000942 35 H 2.150346 4.149347 3.528138 1.086882 2.712022 36 H 2.164070 4.222769 2.686969 1.088772 3.431149 37 H 2.158397 4.687330 3.998664 1.088525 2.728510 38 H 3.215819 2.421654 2.686496 3.747827 3.732120 39 H 3.706555 3.898862 2.123257 3.543489 4.880039 40 H 5.157411 5.039520 3.415613 5.663740 6.461507 41 H 5.580450 5.721833 3.413911 5.319532 6.971027 42 H 4.941632 2.860260 3.751079 6.231009 5.505662 43 H 4.934560 5.319889 7.125693 5.813684 3.485923 44 H 6.436922 4.441727 4.784913 7.210847 7.007910 45 H 6.334628 6.780283 8.538398 6.894955 4.845077 46 H 4.522987 5.212697 6.146613 4.512213 3.689293 47 H 8.269174 8.652903 10.348884 8.608952 6.854173 48 H 6.998266 7.509543 8.502965 6.866357 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609474 6.740384 0.000000 19 C 1.380141 2.779848 7.964384 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402216 4.188443 6.811766 4.132502 4.810826 22 C 6.622624 7.216206 1.368392 7.975525 8.487755 23 C 2.358199 2.380526 8.590339 1.383465 1.382244 24 C 7.874273 7.707617 1.466548 9.219136 9.076531 25 C 4.522271 4.151365 7.325846 5.119923 4.784052 26 C 9.083238 9.060687 2.503737 10.444402 10.427697 27 C 8.064120 7.477991 2.472177 9.354996 8.845351 28 C 10.270684 10.044790 3.768999 11.622398 11.422493 29 C 9.377943 8.637869 3.748474 10.650229 9.992450 30 C 10.408256 9.860948 4.259104 11.721389 11.230586 31 C 11.749434 11.073396 5.686459 13.046627 12.431122 32 H 2.760815 3.816940 4.306999 3.974927 4.781498 33 H 4.116699 4.454791 3.602434 5.440110 5.705747 34 H 2.947730 4.203395 4.621942 4.235535 5.205820 35 H 4.576360 3.790151 4.033839 5.595160 4.953760 36 H 3.408802 2.926055 5.315655 4.184077 3.783263 37 H 4.576548 4.561196 4.306022 5.529220 5.512101 38 H 3.955204 2.860594 4.879352 5.003837 4.168833 39 H 3.341528 1.079702 6.513800 3.859481 2.144235 40 H 2.146751 3.858635 8.628140 1.078836 3.401843 41 H 3.827762 2.159721 8.836378 3.390154 1.079580 42 H 3.338363 4.694729 7.039672 4.004216 5.209375 43 H 7.534211 8.247879 2.209274 8.878375 9.507501 44 H 5.391284 4.667084 8.066005 5.860536 5.182452 45 H 9.207988 9.454531 2.733926 10.574679 10.798340 46 H 7.300167 6.520095 2.654665 8.544031 7.873871 47 H 11.200684 11.071995 4.642849 12.562474 12.449449 48 H 9.714024 8.717955 4.613318 10.928716 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763761 8.794366 0.000000 24 C 7.858156 2.533826 9.730164 0.000000 25 C 2.084630 7.647188 5.213026 8.084650 0.000000 26 C 8.895677 3.025003 11.030070 1.398391 9.195944 27 C 8.065981 3.762965 9.672796 1.398285 7.950409 28 C 9.966135 4.404189 12.122371 2.416914 10.061369 29 C 9.230699 4.943138 10.896709 2.417045 8.932808 30 C 10.122714 5.206365 12.067110 2.792794 9.945816 31 C 11.371967 6.610483 13.330341 4.220169 11.050725 32 H 4.770407 4.224606 4.818657 5.677303 5.910397 33 H 3.242548 3.771771 6.090679 4.619481 3.878424 34 H 2.644512 4.386035 5.191178 5.900022 4.125571 35 H 6.310427 4.835697 5.722519 4.811641 6.487973 36 H 5.977269 5.788440 4.312090 6.337274 6.423214 37 H 6.866090 4.695508 5.916399 5.335360 7.509511 38 H 3.744335 5.583964 5.055366 5.570184 3.224895 39 H 4.676453 7.180700 3.364805 7.310553 4.233850 40 H 4.580504 8.491027 2.155721 9.946738 5.813573 41 H 5.645356 9.351518 2.135856 9.737072 5.297902 42 H 1.077179 6.805464 4.890352 8.200854 3.141137 43 H 7.495843 1.076215 9.760839 2.939876 8.430401 44 H 3.125130 8.496519 5.740724 8.695933 1.076922 45 H 9.011424 2.729078 11.279739 2.155585 9.531883 46 H 7.465782 4.019534 8.764745 2.137951 7.245441 47 H 10.812119 5.065279 13.112437 3.397099 10.965703 48 H 9.583854 5.880745 11.042268 3.397311 9.067648 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447254 2.448156 1.427376 32 H 6.800976 6.111782 8.060189 7.485679 8.364498 33 H 5.684629 4.935765 6.782428 6.166319 6.994846 34 H 6.905666 6.393390 8.135085 7.703894 8.492268 35 H 6.155309 4.567291 7.079536 5.745988 6.908943 36 H 7.641652 6.262176 8.679882 7.488466 8.617494 37 H 6.510030 5.477988 7.585324 6.716433 7.679798 38 H 6.878422 5.241719 7.733326 6.315530 7.492490 39 H 8.692017 6.902663 9.568033 7.970173 9.251659 40 H 11.115081 10.188860 12.341791 11.511509 12.528648 41 H 11.112977 9.373988 12.033275 10.441321 11.732314 42 H 9.172689 8.566207 10.323501 9.787125 10.607988 43 H 2.918232 4.306190 4.251123 5.305738 5.287652 44 H 9.810027 8.420266 10.572975 9.292705 10.339540 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761176 0.000000 33 H 8.310339 3.326635 0.000000 34 H 9.859972 2.569557 1.773748 0.000000 35 H 8.144507 3.051610 4.221798 4.677290 0.000000 36 H 9.885701 2.507718 4.711250 4.520818 1.771418 37 H 8.978037 2.481676 4.887653 4.824469 1.768631 38 H 8.661073 4.021567 2.530843 3.477143 3.441557 39 H 10.395786 4.260702 4.486809 4.652144 3.443787 40 H 13.880454 4.514208 6.118361 4.702372 6.481151 41 H 12.868371 5.748862 6.554736 6.208341 5.498395 42 H 11.904103 4.686797 3.636819 2.543241 6.701908 43 H 6.621748 5.159312 4.589519 5.146970 5.893658 44 H 11.355561 6.844794 4.764701 5.173443 7.097975 45 H 4.571688 6.838856 5.868001 6.893397 6.637260 46 H 4.588434 5.533692 4.471755 5.918410 3.687694 47 H 2.665327 8.940388 7.657930 8.959174 8.104039 48 H 2.666965 8.006621 6.669898 8.255108 5.947871 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923660 4.785405 0.000000 39 H 3.030766 4.588931 2.400738 0.000000 40 H 5.012746 6.203726 5.973799 4.938234 0.000000 41 H 4.425030 6.191362 4.726532 2.496964 4.284237 42 H 6.213069 6.990960 4.555217 5.339193 4.216682 43 H 6.831241 5.669360 6.558965 8.232606 9.327559 44 H 7.099279 8.264025 3.743430 4.593969 6.582522 45 H 7.975067 6.751366 7.385611 9.197430 11.157997 46 H 5.407625 4.834159 4.361529 5.890322 9.428229 47 H 9.673619 8.510779 8.750574 10.620961 13.245264 48 H 7.710683 7.101439 6.423371 7.945952 11.846180 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.390227 7.451952 0.000000 44 H 5.497814 4.153381 9.283177 0.000000 45 H 11.556158 9.167816 2.260237 10.223847 0.000000 46 H 8.356573 8.027060 4.769045 7.687890 4.279918 47 H 13.081603 11.124367 4.703258 11.485156 2.451355 48 H 10.378815 10.227605 6.322886 9.316472 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0624090 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2481504726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2083185387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000003461 -0.000002175 2 9 0.000000254 -0.000003852 -0.000001154 3 9 0.000000338 -0.000000426 -0.000001588 4 8 -0.000000046 0.000001547 0.000000522 5 7 -0.000001178 -0.000001943 0.000002957 6 7 0.000000034 0.000000130 -0.000001125 7 7 -0.000000923 0.000000001 0.000003636 8 7 -0.000001179 -0.000002849 0.000005079 9 7 -0.000000360 0.000005610 0.000001827 10 6 0.000000026 -0.000000440 -0.000000205 11 6 0.000000625 -0.000000718 -0.000002010 12 6 -0.000000209 -0.000002226 0.000001267 13 6 0.000000133 -0.000000311 -0.000000885 14 6 0.000000901 0.000001060 -0.000003493 15 6 0.000000542 -0.000000979 -0.000001906 16 6 0.000000446 -0.000001993 -0.000001193 17 6 0.000000057 0.000001321 -0.000000331 18 6 0.000000283 -0.000000540 -0.000001273 19 6 0.000000023 -0.000002222 -0.000001462 20 6 0.000000405 0.000001349 -0.000000624 21 6 -0.000001217 -0.000003186 0.000003624 22 6 0.000000229 -0.000002548 -0.000001236 23 6 0.000000394 -0.000000347 -0.000001478 24 6 0.000000278 0.000000750 -0.000000443 25 6 -0.000001252 -0.000000671 0.000005096 26 6 0.000000171 0.000000138 -0.000000386 27 6 0.000000044 0.000002707 -0.000000035 28 6 -0.000000162 0.000001287 0.000000347 29 6 -0.000000074 0.000003948 0.000000638 30 6 -0.000000071 0.000003312 0.000000663 31 6 0.000000079 0.000004686 0.000001176 32 1 0.000000690 -0.000002055 -0.000002776 33 1 -0.000000454 -0.000001706 0.000001738 34 1 -0.000000351 -0.000003445 0.000000611 35 1 0.000000758 0.000002324 -0.000002766 36 1 0.000001018 0.000001351 -0.000003689 37 1 0.000001242 0.000000772 -0.000004839 38 1 -0.000000427 0.000001525 0.000001890 39 1 0.000000001 0.000002652 0.000000158 40 1 0.000000342 -0.000003543 -0.000001836 41 1 0.000000219 0.000002675 -0.000000464 42 1 -0.000000882 -0.000004632 0.000002729 43 1 0.000000313 -0.000003504 -0.000001286 44 1 -0.000001582 0.000000357 0.000006225 45 1 0.000000153 -0.000001413 -0.000000772 46 1 0.000000128 0.000003195 -0.000000005 47 1 0.000000006 0.000000828 0.000000274 48 1 -0.000000061 0.000005480 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000075 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -1.46D-11 DEPred=-6.51D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00138 0.00248 0.00298 0.00388 0.00616 Eigenvalues --- 0.00766 0.00952 0.01412 0.01428 0.01590 Eigenvalues --- 0.01850 0.01923 0.01928 0.02104 0.02120 Eigenvalues --- 0.02180 0.02188 0.02207 0.02225 0.02228 Eigenvalues --- 0.02238 0.02252 0.02255 0.02272 0.02285 Eigenvalues --- 0.02296 0.02316 0.02322 0.02331 0.02459 Eigenvalues --- 0.02510 0.02564 0.02640 0.03156 0.04108 Eigenvalues --- 0.04907 0.05205 0.05418 0.05562 0.05680 Eigenvalues --- 0.05785 0.06035 0.06311 0.06651 0.06894 Eigenvalues --- 0.07793 0.08259 0.08502 0.09201 0.13016 Eigenvalues --- 0.14930 0.15366 0.15716 0.15974 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16018 Eigenvalues --- 0.16031 0.16108 0.16219 0.16923 0.17313 Eigenvalues --- 0.18749 0.19142 0.20285 0.22095 0.22409 Eigenvalues --- 0.22548 0.22873 0.23552 0.23962 0.24236 Eigenvalues --- 0.24690 0.24866 0.24922 0.25032 0.25124 Eigenvalues --- 0.25381 0.25538 0.25888 0.26338 0.27638 Eigenvalues --- 0.29017 0.29430 0.30209 0.31954 0.32605 Eigenvalues --- 0.33058 0.33498 0.33879 0.34573 0.34969 Eigenvalues --- 0.35006 0.35035 0.35286 0.35634 0.35889 Eigenvalues --- 0.35936 0.35979 0.36050 0.36089 0.36135 Eigenvalues --- 0.36149 0.36252 0.36454 0.36589 0.36617 Eigenvalues --- 0.38564 0.40297 0.41841 0.42458 0.42937 Eigenvalues --- 0.44068 0.44639 0.45206 0.45948 0.46619 Eigenvalues --- 0.47220 0.47541 0.47992 0.48318 0.48336 Eigenvalues --- 0.48742 0.49123 0.50221 0.52714 0.52885 Eigenvalues --- 0.53765 0.54727 0.55878 0.56948 0.60972 Eigenvalues --- 0.65656 0.66227 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.32049356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38088345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24633 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90840 -0.00000 0.00000 -0.00002 -0.00002 -0.90843 D31 1.24180 -0.00000 0.00000 -0.00002 -0.00002 1.24178 D32 -2.99092 -0.00000 0.00000 -0.00002 -0.00002 -2.99094 D33 -2.96974 -0.00000 0.00000 -0.00003 -0.00003 -2.96976 D34 -0.81953 -0.00000 0.00000 -0.00003 -0.00003 -0.81956 D35 1.23093 -0.00000 0.00000 -0.00003 -0.00003 1.23090 D36 1.18635 -0.00000 0.00000 -0.00002 -0.00002 1.18633 D37 -2.94663 0.00000 0.00000 -0.00002 -0.00002 -2.94665 D38 -0.89616 -0.00000 0.00000 -0.00002 -0.00002 -0.89619 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 0.00000 0.00000 -0.00002 -0.00002 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 0.00000 -0.00005 -0.00005 1.85358 D64 -1.27815 -0.00000 0.00000 -0.00005 -0.00005 -1.27820 D65 -2.27086 -0.00000 0.00000 -0.00005 -0.00005 -2.27091 D66 0.88055 -0.00000 0.00000 -0.00005 -0.00005 0.88050 D67 -0.17792 -0.00000 0.00000 -0.00005 -0.00005 -0.17797 D68 2.97349 -0.00000 0.00000 -0.00005 -0.00005 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 -0.00007 -0.00007 -3.03720 D90 0.10466 -0.00000 0.00000 -0.00007 -0.00007 0.10459 D91 0.11003 -0.00000 0.00000 -0.00008 -0.00008 0.10995 D92 -3.03137 -0.00000 0.00000 -0.00008 -0.00008 -3.03145 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D106 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000539 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-4.454319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589688 2.604821 2 9 0 -3.553219 -0.922618 1.742772 3 9 0 -6.929460 -0.949155 -1.488844 4 8 0 -0.781925 0.296204 -1.225472 5 7 0 -2.162994 1.985909 0.796623 6 7 0 1.557657 -1.052108 0.242962 7 7 0 -1.952333 2.722416 -0.314849 8 7 0 -3.770052 3.465069 0.788689 9 7 0 8.637587 0.813623 -1.740368 10 6 0 -1.499933 -0.193378 -0.121930 11 6 0 -0.867502 -1.557377 0.270764 12 6 0 -1.362032 0.809637 1.042981 13 6 0 -2.968105 -0.399160 -0.485152 14 6 0 -0.773067 -2.484121 -0.937960 15 6 0 0.486269 -1.378391 0.890779 16 6 0 -3.928670 -0.756628 0.453155 17 6 0 -3.409638 -0.235953 -1.795241 18 6 0 2.649087 -0.943715 1.072457 19 6 0 -5.261911 -0.947360 0.151691 20 6 0 -4.738695 -0.418077 -2.151163 21 6 0 -3.256452 2.432390 1.429549 22 6 0 2.388548 -1.197856 2.391558 23 6 0 -5.642519 -0.770708 -1.166606 24 6 0 3.943403 -0.573153 0.490914 25 6 0 -2.940995 3.596738 -0.270588 26 6 0 5.117475 -0.564165 1.250499 27 6 0 4.009633 -0.218152 -0.859934 28 6 0 6.324773 -0.207195 0.682293 29 6 0 5.212715 0.139618 -1.438571 30 6 0 6.379317 0.147830 -0.669349 31 6 0 7.625321 0.515371 -1.260779 32 1 0 -1.527367 -1.994831 1.021248 33 1 0 -0.315954 1.101877 1.117567 34 1 0 -1.683457 0.381054 1.987355 35 1 0 -0.090125 -2.060847 -1.669904 36 1 0 -1.751052 -2.613687 -1.398591 37 1 0 -0.399875 -3.460421 -0.633903 38 1 0 -1.005498 1.237579 -1.313742 39 1 0 -2.679802 0.034363 -2.543588 40 1 0 -5.973245 -1.219472 0.915788 41 1 0 -5.075224 -0.290648 -3.169005 42 1 0 -3.627251 1.983635 2.335884 43 1 0 3.062515 -1.175346 3.230308 44 1 0 -3.059345 4.354112 -1.026987 45 1 0 5.093020 -0.845540 2.293894 46 1 0 3.100984 -0.226775 -1.443301 47 1 0 7.228194 -0.204170 1.274674 48 1 0 5.256871 0.414086 -2.482617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531182 4.239820 6.277936 0.000000 5 N 4.945526 3.359680 6.046251 2.975117 0.000000 6 N 2.557852 5.327969 8.662616 3.073741 4.835218 7 N 5.860501 4.481397 6.295275 2.843518 1.349886 8 N 7.010904 4.495453 5.886798 4.798693 2.184173 9 N 9.332349 12.796974 15.668555 9.447753 11.156305 10 C 3.792616 2.867907 5.649728 1.404646 2.456152 11 C 2.831935 3.127747 6.341411 2.383654 3.809160 12 C 3.549302 2.879534 6.363941 2.397084 1.444247 13 C 4.968417 2.362205 4.123375 2.410599 2.824837 14 C 3.953274 4.165796 6.368734 2.795165 4.992178 15 C 1.744969 4.153443 7.799993 2.981795 4.283220 16 C 5.204052 1.353378 3.579548 3.718635 3.279800 17 C 6.195069 3.606891 3.604398 2.740932 3.634357 18 C 2.534874 6.238458 9.915082 4.311580 5.640470 19 C 6.511876 2.334905 2.339247 4.849052 4.315471 20 C 7.345990 4.101542 2.349503 4.125910 4.593781 21 C 5.787701 3.382641 5.782979 4.211379 1.339997 22 C 1.711771 5.983417 10.096765 5.036569 5.778990 23 C 7.455133 3.585072 1.338618 4.976660 4.853895 24 C 3.973641 7.608456 11.058027 5.102007 6.627996 25 C 6.977590 4.985281 6.169047 4.057944 2.083026 26 C 4.699343 8.692051 12.360456 6.455508 7.727491 27 C 4.960117 8.029140 10.981514 4.832929 6.760429 28 C 6.069808 9.960480 13.451358 7.375509 8.767267 29 C 6.275438 9.385675 12.190995 6.000469 7.925022 30 C 6.751812 10.277133 13.379032 7.184335 8.859949 31 C 8.175442 11.664000 14.630055 8.410176 10.109723 32 H 2.791837 2.402980 6.047861 3.294280 4.037421 33 H 3.250063 3.869024 7.398552 2.521124 2.072697 34 H 3.180962 2.292464 6.432260 3.337996 2.055081 35 H 4.379227 4.993490 6.931460 2.496357 5.172695 36 H 4.822962 3.996959 5.440103 3.071912 5.113212 37 H 3.908840 4.693890 7.047898 3.822061 5.900636 38 H 5.136258 4.527650 6.317103 0.971578 2.520602 39 H 6.388339 4.477897 4.487693 2.325495 3.902901 40 H 6.928414 2.574598 2.601860 5.816535 4.980631 41 H 8.294219 5.180873 2.587424 4.749119 5.421254 42 H 5.646088 2.967081 5.842464 4.860715 2.124470 43 H 2.444567 6.785614 11.052652 6.066230 6.574367 44 H 7.932395 5.979913 6.581470 4.657537 3.120478 45 H 4.431102 8.664129 12.603963 6.942946 7.931499 46 H 4.882449 7.410377 10.056526 3.924021 6.133735 47 H 6.770409 10.815459 14.444072 8.406135 9.655019 48 H 7.094789 9.861966 12.302547 6.169389 8.263077 6 7 8 9 10 6 N 0.000000 7 N 5.184421 0.000000 8 N 7.006225 2.252428 0.000000 9 N 7.585509 10.854585 12.937380 0.000000 10 C 3.196783 2.956982 4.400785 10.315168 0.000000 11 C 2.477391 4.453811 5.823917 10.000650 1.553921 12 C 3.553971 2.418860 3.593681 10.379760 1.543396 13 C 4.630229 3.287101 4.147054 11.736205 1.526371 14 C 2.979516 5.374660 6.881577 10.003968 2.538058 15 C 1.293832 4.921071 6.448705 8.841484 2.524843 16 C 5.498298 4.074247 4.237979 12.852550 2.558660 17 C 5.430875 3.614865 4.528152 12.092984 2.539441 18 C 1.375147 6.044684 7.792512 6.845608 4.382229 19 C 6.820984 4.963690 4.701163 14.137786 3.846536 20 C 6.765935 4.582418 4.965866 13.439150 3.828558 21 C 6.060146 2.197218 1.319437 12.415190 3.519532 22 C 2.308266 6.444877 7.889260 7.756890 4.737814 23 C 7.342248 5.152172 5.027039 14.379177 4.311112 24 C 2.445947 6.802186 8.711676 5.379324 5.490875 25 C 6.489482 1.320549 1.351569 11.998731 4.057554 26 C 3.731692 7.951989 9.769142 4.820246 6.768392 27 C 2.814968 6.670015 8.763994 4.822622 5.558829 28 C 4.861304 8.836708 10.742548 3.501494 7.865938 29 C 4.196094 7.698799 9.834094 3.503586 6.848654 30 C 5.051788 8.727575 10.776811 2.586531 7.905610 31 C 6.444748 9.874072 11.948037 1.159155 9.223316 32 H 3.318408 4.921197 5.907134 10.901386 2.133740 33 H 2.985801 2.712139 4.198051 9.403020 2.148452 34 H 3.949897 3.294604 3.911755 10.982121 2.193795 35 H 2.718786 5.308823 7.079710 9.189151 2.805570 36 H 4.010085 5.448762 6.768443 10.944729 2.747875 37 H 3.225027 6.382743 7.832259 10.058203 3.485085 38 H 3.773030 2.024605 4.126098 9.661824 1.926790 39 H 5.186650 3.566808 4.905351 11.372585 2.703402 40 H 7.562751 5.763739 5.178334 14.988831 4.705343 41 H 7.497763 5.193959 5.610011 13.831182 4.698599 42 H 6.362337 3.221417 2.146824 12.977326 3.912252 43 H 3.347241 7.273884 8.612719 7.729492 5.746102 44 H 7.221959 2.096436 2.142938 12.241821 4.891887 45 H 4.092406 8.317022 9.970008 5.620679 7.051847 46 H 2.430332 5.958788 8.113115 5.641334 4.787021 47 H 5.825669 9.765940 11.604349 3.480340 8.839164 48 H 4.823140 7.874022 10.074486 3.484222 7.183053 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888424 3.061093 0.000000 15 C 1.499717 2.868248 3.845099 2.480495 0.000000 16 C 3.169419 3.064100 1.389564 3.857106 4.479933 17 C 3.532279 3.652596 1.392093 3.569411 4.868056 18 C 3.658646 4.377692 5.854531 4.257436 2.213533 19 C 4.438145 4.369267 2.442875 4.868130 5.811508 20 C 4.706364 4.807461 2.431242 4.633206 6.121753 21 C 4.792505 2.524201 3.430291 5.995363 5.368453 22 C 3.902421 4.462684 6.132464 4.768226 2.429732 23 C 5.048334 5.069747 2.784765 5.167168 6.493394 24 C 4.915482 5.510401 6.982258 5.285694 3.572124 25 C 5.581876 3.462156 4.001746 6.490158 6.151977 26 C 6.145429 6.626795 8.271416 6.570698 4.715976 27 C 5.182513 5.790701 6.990140 5.292912 4.101858 28 C 7.329472 7.762153 9.367890 7.628168 5.958464 29 C 6.539928 7.059343 8.253794 6.554708 5.483567 30 C 7.503861 7.956038 9.365224 7.626002 6.284215 31 C 8.875244 9.282587 10.661081 8.923794 7.692958 32 H 1.090878 2.809422 2.625098 2.155660 2.109917 33 H 2.844804 1.088690 3.443215 4.158549 2.616625 34 H 2.714771 1.085744 2.893501 4.194700 3.000973 35 H 2.150347 4.149358 3.528117 1.086882 2.712024 36 H 2.164070 4.222766 2.686953 1.088772 3.431149 37 H 2.158397 4.687332 3.998657 1.088525 2.728509 38 H 3.215817 2.421651 2.686504 3.747838 3.732102 39 H 3.706567 3.898851 2.123257 3.543506 4.880036 40 H 5.157407 5.039519 3.415613 5.663707 6.461518 41 H 5.580460 5.721822 3.413911 5.319534 6.971028 42 H 4.941629 2.860260 3.751057 6.230992 5.505687 43 H 4.934560 5.319885 7.125692 5.813694 3.485923 44 H 6.436927 4.441727 4.784924 7.210854 7.007909 45 H 6.334634 6.780273 8.538390 6.894984 4.845082 46 H 4.522986 5.212894 6.146675 4.512123 3.689293 47 H 8.269178 8.652946 10.348891 8.608955 6.854175 48 H 6.998265 7.509738 8.503027 6.866274 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609495 6.740384 0.000000 19 C 1.380141 2.779848 7.964403 0.000000 20 C 2.748313 1.387890 8.077582 2.420130 0.000000 21 C 3.402214 4.188412 6.811827 4.132493 4.810790 22 C 6.622639 7.216198 1.368392 7.975543 8.487754 23 C 2.358199 2.380525 8.590347 1.383465 1.382244 24 C 7.874301 7.707621 1.466548 9.219160 9.076532 25 C 4.522289 4.151351 7.325879 5.119941 4.784039 26 C 9.083257 9.060680 2.503737 10.444419 10.427691 27 C 8.064169 7.478015 2.472178 9.355034 8.845365 28 C 10.270710 10.044788 3.769000 11.622419 11.422489 29 C 9.377996 8.637896 3.748475 10.650270 9.992465 30 C 10.408298 9.860962 4.259105 11.721422 11.230592 31 C 11.749480 11.073413 5.686461 13.046663 12.431130 32 H 2.760822 3.816964 4.306998 3.974940 4.781524 33 H 4.116698 4.454787 3.602493 5.440108 5.705742 34 H 2.947723 4.203384 4.622011 4.235526 5.205806 35 H 4.576330 3.790134 4.033834 5.595126 4.953736 36 H 3.408761 2.926065 5.315648 4.184035 3.783262 37 H 4.576526 4.561203 4.306001 5.529198 5.512104 38 H 3.955214 2.860599 4.879343 5.003849 4.168840 39 H 3.341527 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628163 1.078836 3.401844 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338347 4.694691 7.039747 4.004191 5.209330 43 H 7.534227 8.247871 2.209275 8.878397 9.507500 44 H 5.391308 4.667078 8.066029 5.860561 5.182449 45 H 9.207993 9.454514 2.733927 10.574687 10.798327 46 H 7.300228 6.520134 2.654667 8.544078 7.873895 47 H 11.200702 11.071986 4.642849 12.562490 12.449440 48 H 9.714087 8.717994 4.613319 10.928764 10.035621 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763735 8.794375 0.000000 24 C 7.858259 2.533826 9.730175 0.000000 25 C 2.084631 7.647169 5.213029 8.084727 0.000000 26 C 8.895733 3.025000 11.030075 1.398391 9.195965 27 C 8.066170 3.762969 9.672818 1.398285 7.950595 28 C 9.966227 4.404187 12.122378 2.416915 10.061429 29 C 9.230910 4.943141 10.896732 2.417046 8.933020 30 C 10.122877 5.206367 12.067126 2.792795 9.945964 31 C 11.372151 6.610485 13.330359 4.220171 11.050898 32 H 4.770402 4.224607 4.818679 5.677300 5.910401 33 H 3.242549 3.771759 6.090675 4.619582 3.878420 34 H 2.644511 4.386065 5.191166 5.900118 4.125571 35 H 6.310421 4.835706 5.722486 4.811623 6.487975 36 H 5.977248 5.788446 4.312065 6.337257 6.423218 37 H 6.866083 4.695521 5.916388 5.335316 7.509513 38 H 3.744330 5.583919 5.055376 5.570202 3.224895 39 H 4.676417 7.180683 3.364805 7.310548 4.233825 40 H 4.580504 8.491052 2.155722 9.946766 5.813597 41 H 5.645313 9.351512 2.135856 9.737065 5.297879 42 H 1.077179 6.805500 4.890312 8.200968 3.141137 43 H 7.495855 1.076215 9.760851 2.939877 8.430373 44 H 3.125130 8.496490 5.740737 8.696001 1.076922 45 H 9.011416 2.729072 11.279737 2.155586 9.531831 46 H 7.466018 4.019542 8.764775 2.137951 7.245690 47 H 10.812180 5.065276 13.112440 3.397100 10.965726 48 H 9.584115 5.880750 11.042297 3.397311 9.067930 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111776 8.060188 7.485672 8.364494 33 H 5.684675 4.935959 6.782507 6.166520 6.994993 34 H 6.905728 6.393542 8.135169 7.704054 8.492396 35 H 6.155316 4.567230 7.079532 5.745927 6.908911 36 H 7.641655 6.262127 8.679875 7.488414 8.617463 37 H 6.510025 5.477879 7.585298 6.716319 7.679725 38 H 6.878402 5.241816 7.733331 6.315637 7.492549 39 H 8.692000 6.902680 9.568021 7.970192 9.251663 40 H 11.115104 10.188900 12.341818 11.511552 12.528686 41 H 11.112963 9.373990 12.033262 10.441322 11.732308 42 H 9.172763 8.566394 10.323608 9.787333 10.608157 43 H 2.918227 4.306197 4.251121 5.305744 5.287655 44 H 9.810035 8.420449 10.573024 9.292918 10.339683 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861521 2.143285 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310498 3.326620 0.000000 34 H 9.860110 2.569544 1.773748 0.000000 35 H 8.144470 3.051610 4.221827 4.677300 0.000000 36 H 9.885665 2.507716 4.711260 4.520804 1.771418 37 H 8.977955 2.481676 4.887664 4.824470 1.768630 38 H 8.661145 4.021568 2.530839 3.477140 3.441566 39 H 10.395794 4.260727 4.486805 4.652133 3.443784 40 H 13.880495 4.514215 6.118359 4.702364 6.481112 41 H 12.868366 5.748892 6.554729 6.208326 5.498374 42 H 11.904292 4.686787 3.636822 2.543240 6.701897 43 H 6.621752 5.159313 4.589496 5.146995 5.893669 44 H 11.355733 6.844801 4.764696 5.173443 7.097979 45 H 4.571688 6.838861 5.867980 6.893413 6.637294 46 H 4.588433 5.533684 4.472006 5.918593 3.687594 47 H 2.665328 8.940388 7.657978 8.959237 8.104048 48 H 2.666965 8.006612 6.670139 8.255295 5.947786 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923684 4.785412 0.000000 39 H 3.030801 4.588952 2.400738 0.000000 40 H 5.012694 6.203696 5.973811 4.938234 0.000000 41 H 4.425041 6.191372 4.726536 2.496963 4.284238 42 H 6.213033 6.990946 4.555211 5.339154 4.216664 43 H 6.831249 5.669377 6.558912 8.232586 9.327588 44 H 7.099291 8.264032 3.743433 4.593949 6.582555 45 H 7.975094 6.751407 7.385550 9.197403 11.158012 46 H 5.407551 4.834006 4.361688 5.890357 9.428276 47 H 9.673623 8.510775 8.750556 10.620942 13.245288 48 H 7.710610 7.101290 6.423525 7.945985 11.846230 41 42 43 44 45 41 H 0.000000 42 H 6.129664 0.000000 43 H 10.390221 7.451988 0.000000 44 H 5.497800 4.153382 9.283137 0.000000 45 H 11.556140 9.167831 2.260221 10.223781 0.000000 46 H 8.356585 8.027285 4.769056 7.688140 4.279919 47 H 13.081585 11.124448 4.703251 11.485166 2.451353 48 H 10.378822 10.227856 6.322895 9.316765 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892398 0.0624081 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2455286990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2056967715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000005 -0.000004 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3323 2919. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000003534 -0.000002337 2 9 0.000000171 -0.000003849 -0.000001407 3 9 0.000000620 -0.000000409 -0.000001452 4 8 0.000000156 0.000001517 0.000000449 5 7 -0.000000405 -0.000002098 0.000002887 6 7 0.000000581 0.000000215 -0.000001295 7 7 -0.000000999 -0.000000517 0.000003901 8 7 -0.000001267 -0.000002697 0.000004792 9 7 -0.000000326 0.000005695 0.000001788 10 6 -0.000000135 -0.000000482 -0.000000138 11 6 0.000000477 -0.000000564 -0.000002269 12 6 -0.000000416 -0.000001822 0.000001422 13 6 0.000000190 -0.000000270 -0.000000791 14 6 0.000000926 0.000000949 -0.000003459 15 6 0.000000507 -0.000001113 -0.000001418 16 6 -0.000000145 -0.000002215 -0.000000979 17 6 0.000000218 0.000001208 -0.000000317 18 6 -0.000000134 -0.000000607 -0.000001230 19 6 0.000000720 -0.000002117 -0.000001223 20 6 0.000000121 0.000001263 -0.000000559 21 6 -0.000001060 -0.000003058 0.000003493 22 6 0.000000465 -0.000002554 -0.000001277 23 6 -0.000000004 -0.000000341 -0.000001731 24 6 0.000000360 0.000000763 -0.000000390 25 6 -0.000001661 -0.000000427 0.000005448 26 6 0.000000109 0.000000075 -0.000000416 27 6 0.000000011 0.000002764 -0.000000142 28 6 -0.000000124 0.000001264 0.000000379 29 6 -0.000000128 0.000003937 0.000000770 30 6 -0.000000043 0.000003361 0.000000569 31 6 0.000000044 0.000004593 0.000001277 32 1 0.000000491 -0.000002022 -0.000002729 33 1 -0.000000530 -0.000001712 0.000001676 34 1 -0.000000254 -0.000003511 0.000000523 35 1 0.000000840 0.000002428 -0.000002821 36 1 0.000001023 0.000001375 -0.000003629 37 1 0.000001274 0.000000791 -0.000004831 38 1 -0.000000560 0.000001471 0.000001858 39 1 0.000000127 0.000002671 0.000000100 40 1 0.000000303 -0.000003493 -0.000001958 41 1 0.000000198 0.000002679 -0.000000540 42 1 -0.000000904 -0.000004593 0.000002769 43 1 0.000000238 -0.000003467 -0.000001416 44 1 -0.000001541 0.000000326 0.000006186 45 1 0.000000116 -0.000001442 -0.000000797 46 1 0.000000110 0.000003198 0.000000064 47 1 0.000000034 0.000000854 0.000000211 48 1 -0.000000027 0.000005517 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000073 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= -9.09D-13 DEPred=-4.45D-11 R= 2.04D-02 Trust test= 2.04D-02 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00149 0.00235 0.00345 0.00384 0.00603 Eigenvalues --- 0.00766 0.00964 0.01393 0.01429 0.01587 Eigenvalues --- 0.01853 0.01922 0.01928 0.02104 0.02120 Eigenvalues --- 0.02180 0.02187 0.02210 0.02225 0.02229 Eigenvalues --- 0.02238 0.02253 0.02255 0.02273 0.02281 Eigenvalues --- 0.02297 0.02317 0.02323 0.02331 0.02459 Eigenvalues --- 0.02510 0.02562 0.02643 0.03134 0.04086 Eigenvalues --- 0.04905 0.05199 0.05418 0.05566 0.05681 Eigenvalues --- 0.05784 0.06038 0.06319 0.06644 0.06905 Eigenvalues --- 0.07777 0.08184 0.08516 0.09224 0.12874 Eigenvalues --- 0.14913 0.15307 0.15711 0.15976 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16019 Eigenvalues --- 0.16032 0.16111 0.16208 0.16893 0.17327 Eigenvalues --- 0.18697 0.19209 0.20459 0.22093 0.22357 Eigenvalues --- 0.22477 0.22805 0.23552 0.23907 0.24208 Eigenvalues --- 0.24703 0.24897 0.24930 0.25031 0.25122 Eigenvalues --- 0.25378 0.25549 0.25888 0.26289 0.27768 Eigenvalues --- 0.28941 0.29412 0.30229 0.31977 0.32608 Eigenvalues --- 0.33105 0.33568 0.33838 0.34555 0.34970 Eigenvalues --- 0.35008 0.35034 0.35285 0.35649 0.35887 Eigenvalues --- 0.35936 0.35970 0.36040 0.36087 0.36131 Eigenvalues --- 0.36151 0.36259 0.36462 0.36577 0.36629 Eigenvalues --- 0.38581 0.40424 0.41841 0.42457 0.42940 Eigenvalues --- 0.43974 0.44462 0.45205 0.45948 0.46692 Eigenvalues --- 0.47228 0.47547 0.47974 0.48315 0.48346 Eigenvalues --- 0.48759 0.49149 0.50238 0.52688 0.52897 Eigenvalues --- 0.53786 0.54754 0.55970 0.56808 0.60971 Eigenvalues --- 0.65753 0.66323 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.62080875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57555 0.42445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 -0.00001 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00001 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00000 -0.00001 -0.00001 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00001 0.00001 -1.01574 D11 1.05763 0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96347 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17692 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 -0.00000 0.00001 -0.90842 D31 1.24178 -0.00000 0.00001 -0.00000 0.00001 1.24178 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99094 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96976 D34 -0.81956 0.00000 0.00001 -0.00000 0.00001 -0.81955 D35 1.23090 0.00000 0.00001 -0.00000 0.00001 1.23091 D36 1.18633 -0.00000 0.00001 -0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 -0.00000 0.00001 -2.94664 D38 -0.89619 -0.00000 0.00001 -0.00000 0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00001 -3.03396 D49 0.10962 0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00001 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85358 0.00000 0.00002 -0.00000 0.00002 1.85360 D64 -1.27820 0.00000 0.00002 -0.00000 0.00002 -1.27818 D65 -2.27091 0.00000 0.00002 -0.00000 0.00002 -2.27089 D66 0.88050 0.00000 0.00002 -0.00000 0.00002 0.88052 D67 -0.17797 0.00000 0.00002 -0.00000 0.00002 -0.17795 D68 2.97344 0.00000 0.00002 -0.00000 0.00002 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00003 0.00000 0.00003 -3.03717 D90 0.10459 0.00000 0.00003 0.00000 0.00003 0.10462 D91 0.10995 0.00000 0.00003 0.00000 0.00003 0.10998 D92 -3.03145 0.00000 0.00003 0.00000 0.00004 -3.03141 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.374880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589727 2.604817 2 9 0 -3.553213 -0.922584 1.742783 3 9 0 -6.929469 -0.949144 -1.488818 4 8 0 -0.781924 0.296177 -1.225491 5 7 0 -2.162967 1.985910 0.796599 6 7 0 1.557650 -1.052116 0.242964 7 7 0 -1.952320 2.722400 -0.314887 8 7 0 -3.770010 3.465087 0.788675 9 7 0 8.637564 0.813693 -1.740345 10 6 0 -1.499929 -0.193389 -0.121941 11 6 0 -0.867508 -1.557389 0.270763 12 6 0 -1.362011 0.809635 1.042960 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773077 -2.484143 -0.937954 15 6 0 0.486264 -1.378408 0.890780 16 6 0 -3.928670 -0.756609 0.453164 17 6 0 -3.409643 -0.235976 -1.795243 18 6 0 2.649080 -0.943732 1.072460 19 6 0 -5.261913 -0.947334 0.151709 20 6 0 -4.738702 -0.418096 -2.151156 21 6 0 -3.256408 2.432413 1.429540 22 6 0 2.388544 -1.197890 2.391558 23 6 0 -5.642525 -0.770702 -1.166590 24 6 0 3.943393 -0.573155 0.490920 25 6 0 -2.940972 3.596733 -0.270620 26 6 0 5.117473 -0.564208 1.250495 27 6 0 4.009613 -0.218097 -0.859914 28 6 0 6.324767 -0.207220 0.682293 29 6 0 5.212691 0.139692 -1.438546 30 6 0 6.379301 0.147863 -0.669334 31 6 0 7.625302 0.515424 -1.260760 32 1 0 -1.527377 -1.994834 1.021250 33 1 0 -0.315930 1.101867 1.117533 34 1 0 -1.683430 0.381063 1.987341 35 1 0 -0.090132 -2.060877 -1.669900 36 1 0 -1.751063 -2.613706 -1.398585 37 1 0 -0.399892 -3.460443 -0.633889 38 1 0 -1.005500 1.237550 -1.313774 39 1 0 -2.679806 0.034321 -2.543597 40 1 0 -5.973247 -1.219429 0.915814 41 1 0 -5.075234 -0.290681 -3.168999 42 1 0 -3.627194 1.983675 2.335888 43 1 0 3.062512 -1.175386 3.230307 44 1 0 -3.059328 4.354096 -1.027028 45 1 0 5.093026 -0.845632 2.293876 46 1 0 3.100958 -0.226690 -1.443272 47 1 0 7.228195 -0.204227 1.274665 48 1 0 5.256839 0.414205 -2.482580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531199 4.239820 6.277935 0.000000 5 N 4.945545 3.359670 6.046257 2.975119 0.000000 6 N 2.557852 5.327960 8.662613 3.073738 4.835194 7 N 5.860527 4.481380 6.295265 2.843516 1.349886 8 N 7.010919 4.495440 5.886815 4.798699 2.184174 9 N 9.332349 12.796948 15.668547 9.447732 11.156238 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549321 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953265 4.165810 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283215 16 C 5.204052 1.353378 3.579548 3.718636 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238447 9.915078 4.311582 5.640452 19 C 6.511873 2.334905 2.339247 4.849052 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593791 21 C 5.787712 3.382634 5.783002 4.211385 1.339997 22 C 1.711771 5.983409 10.096760 5.036582 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608441 11.058023 5.102003 6.627963 25 C 6.977613 4.985264 6.169045 4.057947 2.083026 26 C 4.699343 8.692041 12.360454 6.455514 7.727479 27 C 4.960116 8.029114 10.981505 4.832903 6.760357 28 C 6.069808 9.960466 13.451355 7.375508 8.767242 29 C 6.275436 9.385647 12.190986 6.000441 7.924944 30 C 6.751812 10.277110 13.379026 7.184320 8.859894 31 C 8.175441 11.663976 14.630048 8.410158 10.109662 32 H 2.791835 2.402986 6.047851 3.294280 4.037421 33 H 3.250092 3.869023 7.398555 2.521121 2.072697 34 H 3.180971 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993500 6.931470 2.496353 5.172693 36 H 4.822954 3.996978 5.440110 3.071906 5.113215 37 H 3.908821 4.693904 7.047901 3.822059 5.900636 38 H 5.136284 4.527644 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928410 2.574599 2.601859 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749120 5.421267 42 H 5.646091 2.967084 5.842502 4.860724 2.124471 43 H 2.444568 6.785606 11.052647 6.066245 6.574371 44 H 7.932420 5.979894 6.581459 4.657538 3.120478 45 H 4.431103 8.664126 12.603963 6.942962 7.931513 46 H 4.882445 7.410345 10.056514 3.923976 6.133639 47 H 6.770411 10.815449 14.444071 8.406140 9.655007 48 H 7.094787 9.861933 12.302536 6.169349 8.262978 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854526 12.937299 0.000000 10 C 3.196773 2.956977 4.400788 10.315145 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553920 12 C 3.553946 2.418860 3.593681 10.379706 1.543397 13 C 4.630223 3.287091 4.147062 11.736187 1.526371 14 C 2.979523 5.374654 6.881583 10.003985 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074231 4.237978 12.852531 2.558660 17 C 5.430872 3.614862 4.528175 12.092973 2.539440 18 C 1.375147 6.044678 7.792492 6.845608 4.382224 19 C 6.820978 4.963675 4.701167 14.137770 3.846536 20 C 6.765932 4.582414 4.965892 13.439142 3.828558 21 C 6.060120 2.197218 1.319437 12.415111 3.519538 22 C 2.308266 6.444891 7.889258 7.756890 4.737819 23 C 7.342245 5.152162 5.027055 14.379167 4.311112 24 C 2.445947 6.802165 8.711639 5.379324 5.490864 25 C 6.489465 1.320549 1.351569 11.998662 4.057553 26 C 3.731690 7.951993 9.769128 4.820246 6.768390 27 C 2.814969 6.669949 8.763916 4.822622 5.558801 28 C 4.861303 8.836697 10.742518 3.501494 7.865931 29 C 4.196094 7.698725 9.834007 3.503585 6.848625 30 C 5.051787 8.727530 10.776747 2.586531 7.905590 31 C 6.444747 9.874019 11.947963 1.159155 9.223295 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985769 2.712144 4.198050 9.402955 2.148451 34 H 3.949868 3.294604 3.911755 10.982064 2.193795 35 H 2.718793 5.308817 7.079716 9.189167 2.805569 36 H 4.010091 5.448755 6.768455 10.944744 2.747876 37 H 3.225040 6.382738 7.832264 10.058234 3.485085 38 H 3.773028 2.024604 4.126103 9.661796 1.926789 39 H 5.186647 3.566812 4.905378 11.372577 2.703402 40 H 7.562746 5.763722 5.178331 14.988814 4.705344 41 H 7.497762 5.193958 5.610043 13.831179 4.698599 42 H 6.362308 3.221417 2.146823 12.977243 3.912262 43 H 3.347241 7.273904 8.612718 7.729490 5.746108 44 H 7.221945 2.096436 2.142938 12.241754 4.891884 45 H 4.092403 8.317054 9.970022 5.620680 7.051855 46 H 2.430333 5.958691 8.113014 5.641334 4.786981 47 H 5.825667 9.765945 11.604334 3.480340 8.839162 48 H 4.823141 7.873921 10.074373 3.484222 7.183016 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430305 5.995371 5.368446 22 C 3.902421 4.462683 6.132465 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167173 6.493391 24 C 4.915482 5.510370 6.982250 5.285702 3.572124 25 C 5.581875 3.462156 4.001743 6.490158 6.151977 26 C 6.145428 6.626781 8.271414 6.570695 4.715975 27 C 5.182513 5.790640 6.990121 5.292936 4.101858 28 C 7.329471 7.762129 9.367885 7.628170 5.958463 29 C 6.539927 7.059278 8.253773 6.554733 5.483567 30 C 7.503860 7.955992 9.365210 7.626016 6.284214 31 C 8.875243 9.282536 10.661065 8.923809 7.692957 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000960 35 H 2.150346 4.149353 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706560 3.898857 2.123256 3.543496 4.880035 40 H 5.157410 5.039520 3.415613 5.663720 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751079 6.231005 5.505677 43 H 4.934560 5.319887 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784917 7.210852 7.007911 45 H 6.334631 6.780281 8.538394 6.894970 4.845079 46 H 4.522986 5.212812 6.146647 4.512160 3.689293 47 H 8.269176 8.652933 10.348889 8.608952 6.854175 48 H 6.998265 7.509659 8.503000 6.866308 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740382 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188437 6.811802 4.132504 4.810819 22 C 6.622635 7.216201 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076529 25 C 4.522278 4.151360 7.325869 5.119929 4.784047 26 C 9.083251 9.060682 2.503737 10.444413 10.427692 27 C 8.064149 7.478002 2.472178 9.355018 8.845356 28 C 10.270701 10.044787 3.769000 11.622412 11.422489 29 C 9.377974 8.637882 3.748474 10.650252 9.992455 30 C 10.408282 9.860954 4.259105 11.721409 11.230587 31 C 11.749462 11.073404 5.686460 13.046648 12.431124 32 H 2.760820 3.816953 4.306999 3.974936 4.781513 33 H 4.116698 4.454789 3.602470 5.440109 5.705745 34 H 2.947727 4.203390 4.621984 4.235531 5.205814 35 H 4.576340 3.790135 4.033836 5.595137 4.953740 36 H 3.408777 2.926059 5.315650 4.184050 3.783260 37 H 4.576536 4.561198 4.306007 5.529207 5.512100 38 H 3.955207 2.860594 4.879350 5.003840 4.168833 39 H 3.341527 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338367 4.694723 7.039715 4.004218 5.209369 43 H 7.534223 8.247874 2.209275 8.878391 9.507501 44 H 5.391292 4.667080 8.066025 5.860543 5.182449 45 H 9.207993 9.454520 2.733927 10.574686 10.798332 46 H 7.300202 6.520114 2.654666 8.544057 7.873881 47 H 11.200697 11.071988 4.642849 12.562485 12.449442 48 H 9.714061 8.717974 4.613319 10.928743 10.035607 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763758 8.794373 0.000000 24 C 7.858218 2.533826 9.730170 0.000000 25 C 2.084631 7.647179 5.213026 8.084701 0.000000 26 C 8.895711 3.025001 11.030073 1.398391 9.195964 27 C 8.066093 3.762968 9.672807 1.398286 7.950523 28 C 9.966191 4.404188 12.122375 2.416914 10.061413 29 C 9.230825 4.943140 10.896720 2.417045 8.932939 30 C 10.122812 5.206367 12.067118 2.792795 9.945911 31 C 11.372078 6.610484 13.330350 4.220170 11.050836 32 H 4.770405 4.224607 4.818671 5.677302 5.910398 33 H 3.242546 3.771765 6.090677 4.619544 3.878423 34 H 2.644511 4.386053 5.191173 5.900081 4.125571 35 H 6.310427 4.835703 5.722495 4.811630 6.487976 36 H 5.977263 5.788443 4.312072 6.337263 6.423219 37 H 6.866089 4.695514 5.916392 5.335331 7.509513 38 H 3.744336 5.583941 5.055368 5.570199 3.224898 39 H 4.676444 7.180688 3.364805 7.310547 4.233841 40 H 4.580510 8.491044 2.155722 9.946756 5.813581 41 H 5.645346 9.351514 2.135856 9.737065 5.297893 42 H 1.077179 6.805481 4.890348 8.200920 3.141137 43 H 7.495847 1.076215 9.760848 2.939877 8.430387 44 H 3.125130 8.496505 5.740727 8.695981 1.076922 45 H 9.011420 2.729075 11.279739 2.155586 9.531860 46 H 7.465921 4.019538 8.764759 2.137951 7.245591 47 H 10.812158 5.065277 13.112439 3.397100 10.965726 48 H 9.584009 5.880748 11.042282 3.397311 9.067820 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060188 7.485675 8.364496 33 H 5.684660 4.935881 6.782478 6.166440 6.994936 34 H 6.905706 6.393481 8.135138 7.703990 8.492346 35 H 6.155313 4.567256 7.079533 5.745952 6.908924 36 H 7.641652 6.262147 8.679877 7.488435 8.617475 37 H 6.510023 5.477921 7.585304 6.716363 7.679751 38 H 6.878416 5.241780 7.733335 6.315597 7.492530 39 H 8.692004 6.902669 9.568023 7.970179 9.251658 40 H 11.115097 10.188884 12.341809 11.511534 12.528671 41 H 11.112966 9.373985 12.033264 10.441317 11.732307 42 H 9.172731 8.566316 10.323563 9.787247 10.608087 43 H 2.918229 4.306194 4.251122 5.305741 5.287654 44 H 9.810041 8.420380 10.573014 9.292839 10.339635 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310437 3.326625 0.000000 34 H 9.860056 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677295 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977985 2.481677 4.887659 4.824468 1.768631 38 H 8.661121 4.021567 2.530844 3.477143 3.441562 39 H 10.395787 4.260715 4.486807 4.652139 3.443779 40 H 13.880479 4.514214 6.118361 4.702368 6.481126 41 H 12.868364 5.748879 6.554733 6.208334 5.498376 42 H 11.904214 4.686795 3.636818 2.543240 6.701907 43 H 6.621750 5.159313 4.589506 5.146986 5.893665 44 H 11.355674 6.844796 4.764700 5.173443 7.097978 45 H 4.571688 6.838859 5.867993 6.893410 6.637279 46 H 4.588434 5.533687 4.471903 5.918517 3.687636 47 H 2.665328 8.940388 7.657963 8.959215 8.104044 48 H 2.666965 8.006616 6.670042 8.255219 5.947822 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785410 0.000000 39 H 3.030786 4.588940 2.400735 0.000000 40 H 5.012713 6.203710 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213057 6.990958 4.555219 5.339186 4.216687 43 H 6.831245 5.669368 6.558937 8.232592 9.327580 44 H 7.099287 8.264030 3.743433 4.593961 6.582533 45 H 7.975081 6.751385 7.385581 9.197412 11.158009 46 H 5.407582 4.834068 4.361624 5.890338 9.428256 47 H 9.673620 8.510771 8.750570 10.620947 13.245281 48 H 7.710641 7.101349 6.423465 7.945966 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390223 7.451967 0.000000 44 H 5.497806 4.153381 9.283157 0.000000 45 H 11.556145 9.167823 2.260228 10.223818 0.000000 46 H 8.356575 8.027191 4.769051 7.688041 4.279919 47 H 13.081590 11.124414 4.703254 11.485174 2.451354 48 H 10.378814 10.227753 6.322891 9.316652 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464025932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065706702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000003466 -0.000002083 2 9 0.000000193 -0.000003796 -0.000001424 3 9 0.000000419 -0.000000408 -0.000001563 4 8 -0.000000061 0.000001445 0.000000520 5 7 -0.000000686 -0.000001964 0.000002895 6 7 0.000000456 0.000000241 -0.000001312 7 7 -0.000001046 -0.000000268 0.000004040 8 7 -0.000001402 -0.000002450 0.000004868 9 7 -0.000000226 0.000005660 0.000001768 10 6 0.000000023 -0.000000369 -0.000000167 11 6 0.000000495 -0.000000693 -0.000002179 12 6 -0.000000434 -0.000001957 0.000001265 13 6 0.000000151 -0.000000408 -0.000000495 14 6 0.000000941 0.000001067 -0.000003441 15 6 0.000000371 -0.000001134 -0.000001724 16 6 0.000000109 -0.000002129 -0.000001099 17 6 0.000000168 0.000001320 -0.000000376 18 6 0.000000234 -0.000000589 -0.000001022 19 6 0.000000407 -0.000002141 -0.000001473 20 6 0.000000161 0.000001335 -0.000000711 21 6 -0.000000994 -0.000003254 0.000003411 22 6 0.000000306 -0.000002530 -0.000001482 23 6 0.000000261 -0.000000427 -0.000001202 24 6 0.000000118 0.000000742 -0.000000451 25 6 -0.000001364 -0.000000719 0.000005162 26 6 0.000000037 0.000000080 -0.000000384 27 6 0.000000083 0.000002686 0.000000102 28 6 0.000000031 0.000001351 0.000000216 29 6 -0.000000043 0.000003966 0.000000610 30 6 -0.000000088 0.000003298 0.000000713 31 6 -0.000000135 0.000004624 0.000001294 32 1 0.000000610 -0.000002026 -0.000002775 33 1 -0.000000515 -0.000001727 0.000001709 34 1 -0.000000264 -0.000003467 0.000000586 35 1 0.000000814 0.000002366 -0.000002809 36 1 0.000000982 0.000001358 -0.000003686 37 1 0.000001274 0.000000753 -0.000004825 38 1 -0.000000444 0.000001517 0.000001868 39 1 0.000000120 0.000002679 0.000000025 40 1 0.000000369 -0.000003504 -0.000001941 41 1 0.000000235 0.000002684 -0.000000560 42 1 -0.000000902 -0.000004710 0.000002833 43 1 0.000000188 -0.000003501 -0.000001403 44 1 -0.000001582 0.000000343 0.000006239 45 1 0.000000151 -0.000001406 -0.000000794 46 1 0.000000124 0.000003202 -0.000000008 47 1 -0.000000021 0.000000841 0.000000240 48 1 -0.000000046 0.000005484 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000023 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= -1.36D-12 DEPred=-2.37D-11 R= 5.74D-02 Trust test= 5.74D-02 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00136 0.00243 0.00311 0.00386 0.00610 Eigenvalues --- 0.00768 0.00957 0.01413 0.01429 0.01591 Eigenvalues --- 0.01853 0.01924 0.01931 0.02104 0.02120 Eigenvalues --- 0.02180 0.02187 0.02209 0.02226 0.02229 Eigenvalues --- 0.02238 0.02254 0.02255 0.02273 0.02284 Eigenvalues --- 0.02297 0.02316 0.02323 0.02331 0.02459 Eigenvalues --- 0.02511 0.02565 0.02644 0.03155 0.04104 Eigenvalues --- 0.04906 0.05211 0.05430 0.05565 0.05680 Eigenvalues --- 0.05785 0.06040 0.06315 0.06644 0.06905 Eigenvalues --- 0.07785 0.08241 0.08521 0.09212 0.12973 Eigenvalues --- 0.14920 0.15378 0.15719 0.15975 0.15994 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16019 Eigenvalues --- 0.16032 0.16109 0.16218 0.16926 0.17326 Eigenvalues --- 0.18734 0.19189 0.20521 0.22098 0.22429 Eigenvalues --- 0.22528 0.22817 0.23565 0.23937 0.24225 Eigenvalues --- 0.24698 0.24886 0.24926 0.25035 0.25121 Eigenvalues --- 0.25379 0.25527 0.25891 0.26296 0.27746 Eigenvalues --- 0.28987 0.29443 0.30218 0.31939 0.32650 Eigenvalues --- 0.33054 0.33596 0.33934 0.34563 0.34970 Eigenvalues --- 0.35009 0.35036 0.35293 0.35684 0.35895 Eigenvalues --- 0.35937 0.35972 0.36041 0.36101 0.36135 Eigenvalues --- 0.36153 0.36250 0.36463 0.36578 0.36642 Eigenvalues --- 0.38589 0.40345 0.41838 0.42417 0.42936 Eigenvalues --- 0.43935 0.44663 0.45277 0.45939 0.46695 Eigenvalues --- 0.47246 0.47635 0.47969 0.48316 0.48347 Eigenvalues --- 0.48760 0.49139 0.50195 0.52587 0.52893 Eigenvalues --- 0.53800 0.54755 0.55965 0.56905 0.60952 Eigenvalues --- 0.65760 0.66289 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.13619700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35984748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 -0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05764 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24178 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00002 -0.00002 1.85358 D64 -1.27818 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27089 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88052 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00002 -0.00002 -0.17797 D68 2.97346 -0.00000 0.00000 -0.00002 -0.00002 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00004 -0.00004 -3.03721 D90 0.10462 -0.00000 0.00000 -0.00004 -0.00004 0.10458 D91 0.10998 -0.00000 0.00000 -0.00004 -0.00004 0.10994 D92 -3.03141 -0.00000 0.00000 -0.00004 -0.00004 -3.03145 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.396852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589702 2.604817 2 9 0 -3.553217 -0.922610 1.742774 3 9 0 -6.929463 -0.949151 -1.488837 4 8 0 -0.781925 0.296199 -1.225478 5 7 0 -2.162985 1.985908 0.796620 6 7 0 1.557655 -1.052111 0.242961 7 7 0 -1.952331 2.722411 -0.314857 8 7 0 -3.770038 3.465075 0.788692 9 7 0 8.637582 0.813641 -1.740360 10 6 0 -1.499932 -0.193381 -0.121934 11 6 0 -0.867504 -1.557380 0.270761 12 6 0 -1.362025 0.809635 1.042976 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773070 -2.484125 -0.937963 15 6 0 0.486268 -1.378397 0.890777 16 6 0 -3.928670 -0.756622 0.453157 17 6 0 -3.409640 -0.235958 -1.795242 18 6 0 2.649084 -0.943721 1.072457 19 6 0 -5.261912 -0.947352 0.151695 20 6 0 -4.738697 -0.418081 -2.151161 21 6 0 -3.256437 2.432396 1.429553 22 6 0 2.388546 -1.197868 2.391557 23 6 0 -5.642522 -0.770705 -1.166602 24 6 0 3.943400 -0.573154 0.490915 25 6 0 -2.940989 3.596737 -0.270591 26 6 0 5.117471 -0.564162 1.250502 27 6 0 4.009630 -0.218152 -0.859933 28 6 0 6.324768 -0.207187 0.682297 29 6 0 5.212711 0.139623 -1.438568 30 6 0 6.379313 0.147838 -0.669344 31 6 0 7.625317 0.515385 -1.260773 32 1 0 -1.527370 -1.994833 1.021245 33 1 0 -0.315946 1.101872 1.117558 34 1 0 -1.683448 0.381053 1.987352 35 1 0 -0.090128 -2.060851 -1.669907 36 1 0 -1.751056 -2.613690 -1.398594 37 1 0 -0.399879 -3.460426 -0.633905 38 1 0 -1.005501 1.237573 -1.313751 39 1 0 -2.679804 0.034354 -2.543591 40 1 0 -5.973246 -1.219461 0.915794 41 1 0 -5.075228 -0.290655 -3.169003 42 1 0 -3.627230 1.983647 2.335892 43 1 0 3.062513 -1.175361 3.230306 44 1 0 -3.059342 4.354108 -1.026993 45 1 0 5.093016 -0.845537 2.293897 46 1 0 3.100982 -0.226778 -1.443301 47 1 0 7.228189 -0.204158 1.274680 48 1 0 5.256868 0.414091 -2.482613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531187 4.239820 6.277936 0.000000 5 N 4.945530 3.359678 6.046255 2.975117 0.000000 6 N 2.557852 5.327967 8.662615 3.073741 4.835211 7 N 5.860508 4.481391 6.295272 2.843516 1.349886 8 N 7.010907 4.495449 5.886806 4.798695 2.184174 9 N 9.332349 12.796967 15.668554 9.447749 11.156286 10 C 3.792618 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127749 6.341410 2.383654 3.809159 12 C 3.549306 2.879533 6.363943 2.397084 1.444246 13 C 4.968417 2.362205 4.123375 2.410600 2.824838 14 C 3.953272 4.165801 6.368735 2.795165 4.992178 15 C 1.744968 4.153442 7.799992 2.981798 4.283218 16 C 5.204051 1.353378 3.579548 3.718636 3.279800 17 C 6.195069 3.606891 3.604398 2.740932 3.634362 18 C 2.534874 6.238455 9.915081 4.311581 5.640464 19 C 6.511874 2.334905 2.339247 4.849052 4.315471 20 C 7.345989 4.101542 2.349503 4.125910 4.593786 21 C 5.787702 3.382640 5.782990 4.211381 1.339997 22 C 1.711771 5.983414 10.096762 5.036572 5.778988 23 C 7.455131 3.585072 1.338617 4.976660 4.853898 24 C 3.973641 7.608452 11.058026 5.102007 6.627986 25 C 6.977596 4.985274 6.169047 4.057945 2.083026 26 C 4.699343 8.692046 12.360454 6.455507 7.727478 27 C 4.960117 8.029135 10.981514 4.832927 6.760417 28 C 6.069808 9.960474 13.451356 7.375506 8.767252 29 C 6.275437 9.385669 12.190995 6.000466 7.925007 30 C 6.751812 10.277126 13.379031 7.184332 8.859933 31 C 8.175442 11.663993 14.630054 8.410173 10.109706 32 H 2.791837 2.402982 6.047856 3.294280 4.037421 33 H 3.250070 3.869024 7.398553 2.521123 2.072697 34 H 3.180963 2.292464 6.432262 3.337996 2.055081 35 H 4.379226 4.993493 6.931462 2.496355 5.172694 36 H 4.822959 3.996965 5.440105 3.071911 5.113214 37 H 3.908834 4.693896 7.047899 3.822060 5.900636 38 H 5.136266 4.527648 6.317099 0.971578 2.520603 39 H 6.388339 4.477897 4.487694 2.325495 3.902906 40 H 6.928412 2.574598 2.601859 5.816535 4.980630 41 H 8.294218 5.180873 2.587424 4.749120 5.421260 42 H 5.646087 2.967085 5.842481 4.860719 2.124471 43 H 2.444568 6.785611 11.052649 6.066234 6.574366 44 H 7.932401 5.979906 6.581465 4.657537 3.120478 45 H 4.431102 8.664123 12.603960 6.942945 7.931486 46 H 4.882448 7.410373 10.056527 3.924018 6.133725 47 H 6.770410 10.815452 14.444070 8.406133 9.655003 48 H 7.094789 9.861961 12.302548 6.169385 8.263062 6 7 8 9 10 6 N 0.000000 7 N 5.184417 0.000000 8 N 7.006219 2.252428 0.000000 9 N 7.585509 10.854571 12.937358 0.000000 10 C 3.196781 2.956979 4.400786 10.315162 0.000000 11 C 2.477391 4.453809 5.823917 10.000650 1.553921 12 C 3.553964 2.418860 3.593681 10.379745 1.543397 13 C 4.630228 3.287097 4.147057 11.736201 1.526371 14 C 2.979518 5.374657 6.881579 10.003972 2.538059 15 C 1.293832 4.921071 6.448704 8.841484 2.524844 16 C 5.498297 4.074241 4.237980 12.852546 2.558660 17 C 5.430875 3.614864 4.528161 12.092982 2.539441 18 C 1.375147 6.044682 7.792505 6.845609 4.382227 19 C 6.820982 4.963684 4.701166 14.137782 3.846536 20 C 6.765935 4.582417 4.965877 13.439149 3.828558 21 C 6.060138 2.197218 1.319437 12.415168 3.519535 22 C 2.308266 6.444880 7.889257 7.756890 4.737815 23 C 7.342248 5.152169 5.027047 14.379176 4.311112 24 C 2.445947 6.802180 8.711664 5.379325 5.490872 25 C 6.489478 1.320549 1.351569 11.998714 4.057553 26 C 3.731692 7.951981 9.769127 4.820246 6.768389 27 C 2.814967 6.670007 8.763981 4.822622 5.558825 28 C 4.861304 8.836698 10.742530 3.501494 7.865934 29 C 4.196094 7.698789 9.834079 3.503586 6.848649 30 C 5.051788 8.727564 10.776792 2.586532 7.905605 31 C 6.444748 9.874059 11.948016 1.159155 9.223311 32 H 3.318409 4.921195 5.907134 10.901387 2.133739 33 H 2.985791 2.712141 4.198050 9.403002 2.148451 34 H 3.949888 3.294604 3.911755 10.982105 2.193795 35 H 2.718789 5.308819 7.079711 9.189156 2.805569 36 H 4.010087 5.448759 6.768448 10.944733 2.747876 37 H 3.225029 6.382740 7.832261 10.058210 3.485085 38 H 3.773033 2.024604 4.126099 9.661820 1.926789 39 H 5.186649 3.566809 4.905361 11.372584 2.703402 40 H 7.562750 5.763733 5.178334 14.988827 4.705343 41 H 7.497763 5.193959 5.610024 13.831183 4.698599 42 H 6.362329 3.221417 2.146823 12.977301 3.912257 43 H 3.347241 7.273889 8.612716 7.729492 5.746103 44 H 7.221956 2.096436 2.142938 12.241806 4.891885 45 H 4.092406 8.317016 9.969992 5.620680 7.051844 46 H 2.430331 5.958781 8.113106 5.641334 4.787017 47 H 5.825669 9.765929 11.604329 3.480340 8.839160 48 H 4.823140 7.874011 10.074472 3.484222 7.183048 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868246 3.845099 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857109 4.479932 17 C 3.532277 3.652598 1.392093 3.569410 4.868055 18 C 3.658646 4.377685 5.854530 4.257437 2.213533 19 C 4.438145 4.369268 2.442874 4.868133 5.811506 20 C 4.706363 4.807464 2.431242 4.633205 6.121753 21 C 4.792506 2.524201 3.430297 5.995367 5.368451 22 C 3.902421 4.462682 6.132464 4.768226 2.429732 23 C 5.048333 5.069749 2.784765 5.167170 6.493393 24 C 4.915482 5.510391 6.982255 5.285697 3.572124 25 C 5.581875 3.462156 4.001745 6.490157 6.151977 26 C 6.145430 6.626784 8.271413 6.570701 4.715976 27 C 5.182513 5.790690 6.990138 5.292915 4.101858 28 C 7.329472 7.762140 9.367887 7.628172 5.958464 29 C 6.539927 7.059330 8.253791 6.554711 5.483567 30 C 7.503860 7.956025 9.365221 7.626006 6.284215 31 C 8.875244 9.282573 10.661078 8.923798 7.692958 32 H 1.090878 2.809422 2.625096 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158546 2.616623 34 H 2.714770 1.085744 2.893502 4.194699 3.000968 35 H 2.150346 4.149355 3.528118 1.086882 2.712025 36 H 2.164070 4.222767 2.686956 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728508 38 H 3.215818 2.421652 2.686500 3.747836 3.732106 39 H 3.706565 3.898854 2.123257 3.543502 4.880036 40 H 5.157408 5.039520 3.415613 5.663711 6.461517 41 H 5.580458 5.721825 3.413911 5.319532 6.971028 42 H 4.941632 2.860260 3.751067 6.230998 5.505684 43 H 4.934560 5.319883 7.125692 5.813693 3.485923 44 H 6.436925 4.441727 4.784921 7.210852 7.007910 45 H 6.334635 6.780262 8.538387 6.894987 4.845082 46 H 4.522985 5.212884 6.146673 4.512124 3.689292 47 H 8.269178 8.652933 10.348887 8.608960 6.854176 48 H 6.998264 7.509726 8.503024 6.866277 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740383 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402218 4.188423 6.811818 4.132499 4.810803 22 C 6.622637 7.216199 1.368392 7.975540 8.487753 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874298 7.707620 1.466548 9.219157 9.076532 25 C 4.522285 4.151354 7.325876 5.119937 4.784042 26 C 9.083253 9.060679 2.503737 10.444415 10.427690 27 C 8.064166 7.478014 2.472178 9.355031 8.845365 28 C 10.270705 10.044787 3.769000 11.622415 11.422488 29 C 9.377992 8.637895 3.748475 10.650267 9.992465 30 C 10.408294 9.860961 4.259105 11.721419 11.230592 31 C 11.749476 11.073412 5.686461 13.046659 12.431130 32 H 2.760821 3.816960 4.306998 3.974938 4.781520 33 H 4.116698 4.454788 3.602484 5.440109 5.705743 34 H 2.947725 4.203386 4.622002 4.235528 5.205809 35 H 4.576333 3.790133 4.033835 5.595128 4.953736 36 H 3.408766 2.926063 5.315649 4.184039 3.783261 37 H 4.576530 4.561202 4.306002 5.529201 5.512103 38 H 3.955211 2.860596 4.879347 5.003844 4.168837 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338358 4.694705 7.039735 4.004205 5.209347 43 H 7.534225 8.247871 2.209275 8.878394 9.507499 44 H 5.391302 4.667078 8.066028 5.860554 5.182448 45 H 9.207989 9.454512 2.733927 10.574683 10.798326 46 H 7.300226 6.520134 2.654666 8.544076 7.873896 47 H 11.200698 11.071985 4.642849 12.562486 12.449439 48 H 9.714084 8.717993 4.613319 10.928762 10.035621 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763746 8.794374 0.000000 24 C 7.858245 2.533826 9.730173 0.000000 25 C 2.084631 7.647171 5.213028 8.084720 0.000000 26 C 8.895716 3.025000 11.030072 1.398391 9.195955 27 C 8.066156 3.762970 9.672817 1.398285 7.950586 28 C 9.966207 4.404187 12.122376 2.416914 10.061416 29 C 9.230894 4.943141 10.896731 2.417045 8.933008 30 C 10.122857 5.206367 12.067124 2.792795 9.945951 31 C 11.372130 6.610485 13.330357 4.220171 11.050883 32 H 4.770403 4.224608 4.818676 5.677301 5.910399 33 H 3.242548 3.771758 6.090676 4.619570 3.878422 34 H 2.644511 4.386059 5.191169 5.900106 4.125571 35 H 6.310423 4.835707 5.722488 4.811626 6.487974 36 H 5.977254 5.788445 4.312067 6.337259 6.423219 37 H 6.866086 4.695519 5.916390 5.335319 7.509513 38 H 3.744333 5.583927 5.055372 5.570204 3.224895 39 H 4.676428 7.180684 3.364805 7.310548 4.233831 40 H 4.580508 8.491049 2.155722 9.946763 5.813592 41 H 5.645328 9.351513 2.135856 9.737066 5.297885 42 H 1.077179 6.805491 4.890329 8.200951 3.141137 43 H 7.495849 1.076215 9.760849 2.939877 8.430376 44 H 3.125130 8.496494 5.740733 8.695996 1.076922 45 H 9.011398 2.729072 11.279735 2.155586 9.531822 46 H 7.466007 4.019541 8.764774 2.137951 7.245684 47 H 10.812159 5.065276 13.112438 3.397100 10.965713 48 H 9.584099 5.880750 11.042297 3.397311 9.067918 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485672 8.364495 33 H 5.684661 4.935945 6.782491 6.166503 6.994977 34 H 6.905714 6.393529 8.135154 7.704040 8.492381 35 H 6.155320 4.567233 7.079536 5.745930 6.908915 36 H 7.641658 6.262129 8.679879 7.488417 8.617467 37 H 6.510030 5.477883 7.585304 6.716324 7.679731 38 H 6.878403 5.241816 7.733330 6.315635 7.492547 39 H 8.691999 6.902680 9.568020 7.970191 9.251663 40 H 11.115100 10.188898 12.341814 11.511549 12.528682 41 H 11.112963 9.373991 12.033262 10.441324 11.732309 42 H 9.172742 8.566379 10.323585 9.787315 10.608135 43 H 2.918226 4.306197 4.251120 5.305744 5.287655 44 H 9.810027 8.420442 10.573013 9.292908 10.339672 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310480 3.326622 0.000000 34 H 9.860094 2.569545 1.773748 0.000000 35 H 8.144475 3.051610 4.221822 4.677297 0.000000 36 H 9.885670 2.507716 4.711259 4.520806 1.771418 37 H 8.977962 2.481677 4.887661 4.824469 1.768631 38 H 8.661142 4.021567 2.530842 3.477142 3.441563 39 H 10.395793 4.260722 4.486806 4.652135 3.443781 40 H 13.880491 4.514214 6.118360 4.702366 6.481116 41 H 12.868367 5.748887 6.554731 6.208330 5.498373 42 H 11.904268 4.686791 3.636821 2.543241 6.701901 43 H 6.621752 5.159313 4.589497 5.146990 5.893669 44 H 11.355720 6.844798 4.764698 5.173443 7.097976 45 H 4.571688 6.838862 5.867968 6.893400 6.637297 46 H 4.588434 5.533683 4.471992 5.918581 3.687596 47 H 2.665328 8.940390 7.657962 8.959222 8.104053 48 H 2.666965 8.006612 6.670123 8.255281 5.947790 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923682 4.785411 0.000000 39 H 3.030796 4.588947 2.400736 0.000000 40 H 5.012699 6.203701 5.973807 4.938234 0.000000 41 H 4.425038 6.191370 4.726533 2.496964 4.284237 42 H 6.213044 6.990952 4.555215 5.339168 4.216677 43 H 6.831248 5.669375 6.558921 8.232587 9.327585 44 H 7.099289 8.264030 3.743432 4.593952 6.582547 45 H 7.975097 6.751412 7.385552 9.197403 11.158008 46 H 5.407552 4.834007 4.361687 5.890357 9.428274 47 H 9.673628 8.510781 8.750555 10.620941 13.245283 48 H 7.710613 7.101295 6.423522 7.945985 11.846228 41 42 43 44 45 41 H 0.000000 42 H 6.129683 0.000000 43 H 10.390221 7.451977 0.000000 44 H 5.497802 4.153381 9.283142 0.000000 45 H 11.556139 9.167810 2.260219 10.223774 0.000000 46 H 8.356587 8.027273 4.769056 7.688135 4.279919 47 H 13.081585 11.124423 4.703251 11.485155 2.451353 48 H 10.378825 10.227839 6.322895 9.316754 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892396 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2457261717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2058942484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1275 572. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000003463 -0.000002179 2 9 0.000000199 -0.000003833 -0.000001330 3 9 0.000000457 -0.000000420 -0.000001520 4 8 -0.000000006 0.000001486 0.000000553 5 7 -0.000000617 -0.000001932 0.000002866 6 7 0.000000387 0.000000235 -0.000001288 7 7 -0.000001081 -0.000000366 0.000003889 8 7 -0.000001296 -0.000002575 0.000004836 9 7 -0.000000245 0.000005712 0.000001761 10 6 -0.000000037 -0.000000410 -0.000000228 11 6 0.000000533 -0.000000703 -0.000002136 12 6 -0.000000386 -0.000001927 0.000001266 13 6 0.000000165 -0.000000323 -0.000000767 14 6 0.000000906 0.000001023 -0.000003463 15 6 0.000000426 -0.000001107 -0.000001654 16 6 0.000000174 -0.000002129 -0.000001063 17 6 0.000000141 0.000001268 -0.000000329 18 6 0.000000098 -0.000000577 -0.000001150 19 6 0.000000391 -0.000002146 -0.000001367 20 6 0.000000260 0.000001321 -0.000000619 21 6 -0.000001086 -0.000003202 0.000003563 22 6 0.000000343 -0.000002562 -0.000001391 23 6 0.000000203 -0.000000352 -0.000001553 24 6 0.000000228 0.000000753 -0.000000432 25 6 -0.000001425 -0.000000580 0.000005249 26 6 0.000000137 0.000000082 -0.000000405 27 6 0.000000075 0.000002729 -0.000000009 28 6 -0.000000016 0.000001312 0.000000229 29 6 -0.000000049 0.000003990 0.000000669 30 6 -0.000000046 0.000003321 0.000000688 31 6 -0.000000169 0.000004549 0.000001347 32 1 0.000000586 -0.000002028 -0.000002778 33 1 -0.000000513 -0.000001705 0.000001710 34 1 -0.000000273 -0.000003503 0.000000617 35 1 0.000000822 0.000002380 -0.000002820 36 1 0.000001023 0.000001370 -0.000003656 37 1 0.000001271 0.000000781 -0.000004828 38 1 -0.000000474 0.000001476 0.000001867 39 1 0.000000060 0.000002643 0.000000115 40 1 0.000000302 -0.000003512 -0.000001897 41 1 0.000000238 0.000002665 -0.000000498 42 1 -0.000000888 -0.000004674 0.000002807 43 1 0.000000242 -0.000003503 -0.000001356 44 1 -0.000001561 0.000000328 0.000006221 45 1 0.000000139 -0.000001442 -0.000000804 46 1 0.000000117 0.000003216 0.000000019 47 1 -0.000000030 0.000000826 0.000000219 48 1 -0.000000053 0.000005506 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000040 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= 8.19D-12 DEPred=-6.40D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00234 0.00345 0.00379 0.00601 Eigenvalues --- 0.00766 0.00962 0.01392 0.01430 0.01588 Eigenvalues --- 0.01855 0.01923 0.01931 0.02105 0.02120 Eigenvalues --- 0.02180 0.02187 0.02209 0.02224 0.02229 Eigenvalues --- 0.02238 0.02253 0.02255 0.02274 0.02280 Eigenvalues --- 0.02297 0.02317 0.02323 0.02331 0.02460 Eigenvalues --- 0.02510 0.02562 0.02650 0.03137 0.04088 Eigenvalues --- 0.04909 0.05212 0.05431 0.05567 0.05680 Eigenvalues --- 0.05785 0.06044 0.06328 0.06630 0.06903 Eigenvalues --- 0.07790 0.08197 0.08525 0.09225 0.12899 Eigenvalues --- 0.14871 0.15328 0.15706 0.15974 0.15994 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16020 Eigenvalues --- 0.16032 0.16113 0.16210 0.16908 0.17343 Eigenvalues --- 0.18718 0.19254 0.20502 0.22095 0.22395 Eigenvalues --- 0.22480 0.22794 0.23557 0.23936 0.24218 Eigenvalues --- 0.24695 0.24892 0.24934 0.25035 0.25124 Eigenvalues --- 0.25383 0.25572 0.25893 0.26287 0.27809 Eigenvalues --- 0.28930 0.29429 0.30227 0.31941 0.32631 Eigenvalues --- 0.33075 0.33623 0.33887 0.34549 0.34970 Eigenvalues --- 0.35011 0.35037 0.35287 0.35663 0.35895 Eigenvalues --- 0.35937 0.35972 0.36043 0.36098 0.36134 Eigenvalues --- 0.36152 0.36253 0.36462 0.36577 0.36648 Eigenvalues --- 0.38597 0.40445 0.41834 0.42402 0.42935 Eigenvalues --- 0.43977 0.44438 0.45213 0.45951 0.46691 Eigenvalues --- 0.47247 0.47618 0.48001 0.48316 0.48337 Eigenvalues --- 0.48772 0.49133 0.50219 0.52575 0.52900 Eigenvalues --- 0.53780 0.54787 0.55917 0.56830 0.60939 Eigenvalues --- 0.65802 0.66301 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.39315994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51665961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79568 -0.00000 0.00000 -0.00001 -0.00001 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81956 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 -0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 -0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21342 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00000 0.00003 0.00003 1.85361 D64 -1.27819 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27090 0.00000 0.00000 0.00003 0.00003 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88053 D67 -0.17797 0.00000 0.00000 0.00003 0.00003 -0.17794 D68 2.97344 0.00000 0.00000 0.00003 0.00003 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00000 0.00006 0.00006 -3.03715 D90 0.10458 0.00000 0.00000 0.00006 0.00006 0.10465 D91 0.10994 0.00000 0.00000 0.00007 0.00007 0.11001 D92 -3.03145 0.00000 0.00000 0.00007 0.00007 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.439209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589751 2.604817 2 9 0 -3.553208 -0.922565 1.742792 3 9 0 -6.929476 -0.949137 -1.488796 4 8 0 -0.781925 0.296157 -1.225504 5 7 0 -2.162947 1.985913 0.796582 6 7 0 1.557645 -1.052121 0.242967 7 7 0 -1.952300 2.722394 -0.314910 8 7 0 -3.769987 3.465094 0.788648 9 7 0 8.637548 0.813740 -1.740331 10 6 0 -1.499927 -0.193397 -0.121946 11 6 0 -0.867512 -1.557398 0.270765 12 6 0 -1.361997 0.809635 1.042947 13 6 0 -2.968106 -0.399167 -0.485150 14 6 0 -0.773083 -2.484157 -0.937949 15 6 0 0.486260 -1.378420 0.890781 16 6 0 -3.928669 -0.756599 0.453174 17 6 0 -3.409647 -0.235989 -1.795240 18 6 0 2.649076 -0.943742 1.072462 19 6 0 -5.261914 -0.947321 0.151725 20 6 0 -4.738709 -0.418105 -2.151147 21 6 0 -3.256387 2.432422 1.429521 22 6 0 2.388542 -1.197912 2.391559 23 6 0 -5.642531 -0.770698 -1.166574 24 6 0 3.943387 -0.573156 0.490924 25 6 0 -2.940949 3.596730 -0.270647 26 6 0 5.117473 -0.564244 1.250490 27 6 0 4.009598 -0.218053 -0.859898 28 6 0 6.324765 -0.207244 0.682290 29 6 0 5.212674 0.139748 -1.438528 30 6 0 6.379290 0.147886 -0.669325 31 6 0 7.625288 0.515460 -1.260748 32 1 0 -1.527384 -1.994837 1.021252 33 1 0 -0.315914 1.101861 1.117512 34 1 0 -1.683413 0.381071 1.987333 35 1 0 -0.090134 -2.060898 -1.669895 36 1 0 -1.751068 -2.613716 -1.398582 37 1 0 -0.399903 -3.460458 -0.633879 38 1 0 -1.005495 1.237531 -1.313791 39 1 0 -2.679813 0.034298 -2.543599 40 1 0 -5.973246 -1.219404 0.915834 41 1 0 -5.075244 -0.290699 -3.168989 42 1 0 -3.627173 1.983692 2.335872 43 1 0 3.062510 -1.175411 3.230307 44 1 0 -3.059304 4.354088 -1.027061 45 1 0 5.093032 -0.845705 2.293861 46 1 0 3.100938 -0.226620 -1.443249 47 1 0 7.228198 -0.204277 1.274655 48 1 0 5.256816 0.414297 -2.482553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531211 4.239820 6.277935 0.000000 5 N 4.945558 3.359670 6.046261 2.975118 0.000000 6 N 2.557852 5.327952 8.662611 3.073735 4.835178 7 N 5.860542 4.481380 6.295270 2.843516 1.349886 8 N 7.010932 4.495434 5.886812 4.798696 2.184174 9 N 9.332348 12.796930 15.668543 9.447720 11.156192 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549333 2.879531 6.363947 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824841 14 C 3.953259 4.165817 6.368743 2.795159 4.992178 15 C 1.744968 4.153435 7.799988 2.981805 4.283212 16 C 5.204051 1.353378 3.579548 3.718635 3.279798 17 C 6.195074 3.606891 3.604398 2.740931 3.634371 18 C 2.534874 6.238438 9.915076 4.311585 5.640439 19 C 6.511870 2.334905 2.339247 4.849051 4.315472 20 C 7.345989 4.101542 2.349503 4.125909 4.593796 21 C 5.787724 3.382629 5.783001 4.211383 1.339997 22 C 1.711771 5.983403 10.096757 5.036591 5.778992 23 C 7.455128 3.585072 1.338617 4.976660 4.853904 24 C 3.973641 7.608429 11.058020 5.102000 6.627940 25 C 6.977627 4.985260 6.169046 4.057945 2.083026 26 C 4.699344 8.692034 12.360454 6.455519 7.727474 27 C 4.960115 8.029095 10.981500 4.832884 6.760304 28 C 6.069808 9.960457 13.451354 7.375509 8.767227 29 C 6.275435 9.385627 12.190981 6.000421 7.924887 30 C 6.751811 10.277095 13.379022 7.184310 8.859855 31 C 8.175441 11.663959 14.630045 8.410146 10.109618 32 H 2.791835 2.402987 6.047845 3.294279 4.037423 33 H 3.250111 3.869024 7.398556 2.521120 2.072697 34 H 3.180978 2.292465 6.432270 3.337995 2.055081 35 H 4.379214 4.993507 6.931480 2.496350 5.172692 36 H 4.822950 3.996990 5.440117 3.071898 5.113217 37 H 3.908811 4.693911 7.047903 3.822057 5.900636 38 H 5.136298 4.527643 6.317095 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325494 3.902918 40 H 6.928405 2.574599 2.601858 5.816535 4.980629 41 H 8.294219 5.180873 2.587425 4.749119 5.421273 42 H 5.646100 2.967076 5.842497 4.860721 2.124471 43 H 2.444569 6.785600 11.052643 6.066255 6.574374 44 H 7.932435 5.979891 6.581460 4.657536 3.120478 45 H 4.431104 8.664125 12.603964 6.942975 7.931529 46 H 4.882443 7.410321 10.056506 3.923944 6.133567 47 H 6.770412 10.815442 14.444072 8.406146 9.655003 48 H 7.094786 9.861909 12.302529 6.169321 8.262904 6 7 8 9 10 6 N 0.000000 7 N 5.184390 0.000000 8 N 7.006187 2.252428 0.000000 9 N 7.585508 10.854476 12.937246 0.000000 10 C 3.196767 2.956977 4.400785 10.315130 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553920 12 C 3.553929 2.418859 3.593681 10.379670 1.543397 13 C 4.630219 3.287093 4.147057 11.736176 1.526371 14 C 2.979527 5.374653 6.881581 10.003995 2.538059 15 C 1.293832 4.921071 6.448697 8.841483 2.524844 16 C 5.498287 4.074233 4.237973 12.852518 2.558660 17 C 5.430870 3.614868 4.528172 12.092967 2.539440 18 C 1.375147 6.044668 7.792481 6.845608 4.382220 19 C 6.820975 4.963678 4.701161 14.137760 3.846536 20 C 6.765932 4.582420 4.965889 13.439139 3.828558 21 C 6.060104 2.197218 1.319437 12.415062 3.519535 22 C 2.308266 6.444896 7.889261 7.756889 4.737822 23 C 7.342243 5.152167 5.027051 14.379161 4.311112 24 C 2.445947 6.802143 8.711616 5.379324 5.490856 25 C 6.489450 1.320549 1.351569 11.998608 4.057551 26 C 3.731689 7.951990 9.769125 4.820246 6.768389 27 C 2.814969 6.669893 8.763859 4.822622 5.558781 28 C 4.861302 8.836684 10.742504 3.501494 7.865927 29 C 4.196095 7.698664 9.833943 3.503585 6.848605 30 C 5.051787 8.727490 10.776705 2.586532 7.905578 31 C 6.444747 9.873973 11.947914 1.159155 9.223281 32 H 3.318411 4.921194 5.907133 10.901389 2.133739 33 H 2.985748 2.712142 4.198051 9.402913 2.148450 34 H 3.949850 3.294604 3.911756 10.982027 2.193796 35 H 2.718795 5.308815 7.079713 9.189175 2.805569 36 H 4.010093 5.448753 6.768452 10.944752 2.747875 37 H 3.225050 6.382737 7.832261 10.058257 3.485085 38 H 3.773022 2.024603 4.126100 9.661771 1.926789 39 H 5.186647 3.566818 4.905376 11.372573 2.703401 40 H 7.562742 5.763724 5.178325 14.988802 4.705344 41 H 7.497762 5.193965 5.610042 13.831179 4.698599 42 H 6.362291 3.221417 2.146823 12.977195 3.912258 43 H 3.347241 7.273910 8.612724 7.729489 5.746111 44 H 7.221931 2.096436 2.142938 12.241698 4.891882 45 H 4.092400 8.317074 9.970044 5.620681 7.051861 46 H 2.430335 5.958611 8.112936 5.641334 4.786952 47 H 5.825666 9.765944 11.604333 3.480340 8.839162 48 H 4.823142 7.873838 10.074288 3.484221 7.182989 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857123 4.479928 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377660 5.854524 4.257441 2.213532 19 C 4.438145 4.369270 2.442874 4.868147 5.811502 20 C 4.706358 4.807469 2.431242 4.633207 6.121750 21 C 4.792505 2.524201 3.430301 5.995370 5.368441 22 C 3.902421 4.462684 6.132465 4.768220 2.429731 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510349 6.982244 5.285707 3.572123 25 C 5.581873 3.462155 4.001742 6.490155 6.151975 26 C 6.145426 6.626775 8.271414 6.570691 4.715974 27 C 5.182513 5.790596 6.990107 5.292953 4.101858 28 C 7.329469 7.762115 9.367882 7.628169 5.958462 29 C 6.539927 7.059233 8.253758 6.554750 5.483567 30 C 7.503859 7.955961 9.365201 7.626024 6.284214 31 C 8.875242 9.282502 10.661055 8.923819 7.692957 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893507 4.194700 3.000952 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421653 2.686497 3.747831 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880036 40 H 5.157410 5.039521 3.415613 5.663727 6.461512 41 H 5.580452 5.721831 3.413911 5.319529 6.971026 42 H 4.941631 2.860260 3.751073 6.231003 5.505671 43 H 4.934560 5.319889 7.125694 5.813686 3.485923 44 H 6.436923 4.441727 4.784915 7.210849 7.007909 45 H 6.334628 6.780291 8.538399 6.894957 4.845077 46 H 4.522987 5.212753 6.146627 4.512188 3.689293 47 H 8.269175 8.652928 10.348889 8.608947 6.854174 48 H 6.998266 7.509602 8.502981 6.866332 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740383 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188435 6.811789 4.132501 4.810818 22 C 6.622631 7.216203 1.368392 7.975533 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707616 1.466548 9.219144 9.076529 25 C 4.522276 4.151361 7.325859 5.119929 4.784048 26 C 9.083248 9.060685 2.503737 10.444410 10.427694 27 C 8.064134 7.477994 2.472177 9.355006 8.845350 28 C 10.270696 10.044788 3.768999 11.622407 11.422490 29 C 9.377959 8.637873 3.748474 10.650240 9.992449 30 C 10.408270 9.860950 4.259104 11.721400 11.230585 31 C 11.749450 11.073399 5.686460 13.046639 12.431121 32 H 2.760817 3.816948 4.306999 3.974931 4.781506 33 H 4.116699 4.454790 3.602456 5.440111 5.705746 34 H 2.947730 4.203393 4.621967 4.235534 5.205817 35 H 4.576348 3.790141 4.033835 5.595146 4.953748 36 H 3.408787 2.926057 5.315651 4.184061 3.783260 37 H 4.576540 4.561197 4.306011 5.529212 5.512100 38 H 3.955207 2.860595 4.879349 5.003840 4.168834 39 H 3.341527 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338360 4.694719 7.039700 4.004211 5.209365 43 H 7.534219 8.247876 2.209274 8.878386 9.507501 44 H 5.391290 4.667081 8.066016 5.860543 5.182451 45 H 9.207994 9.454526 2.733926 10.574686 10.798337 46 H 7.300183 6.520101 2.654665 8.544041 7.873871 47 H 11.200694 11.071992 4.642849 12.562483 12.449446 48 H 9.714042 8.717962 4.613319 10.928728 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763756 8.794371 0.000000 24 C 7.858194 2.533826 9.730167 0.000000 25 C 2.084630 7.647184 5.213027 8.084679 0.000000 26 C 8.895706 3.025002 11.030072 1.398391 9.195963 27 C 8.066039 3.762966 9.672800 1.398285 7.950465 28 C 9.966176 4.404188 12.122374 2.416914 10.061400 29 C 9.230766 4.943138 10.896712 2.417045 8.932874 30 C 10.122772 5.206366 12.067113 2.792794 9.945869 31 C 11.372033 6.610484 13.330344 4.220170 11.050787 32 H 4.770404 4.224608 4.818665 5.677303 5.910397 33 H 3.242548 3.771769 6.090679 4.619518 3.878423 34 H 2.644512 4.386047 5.191176 5.900057 4.125571 35 H 6.310425 4.835699 5.722504 4.811633 6.487973 36 H 5.977262 5.788441 4.312079 6.337266 6.423216 37 H 6.866088 4.695510 5.916394 5.335341 7.509511 38 H 3.744334 5.583950 5.055369 5.570191 3.224895 39 H 4.676443 7.180693 3.364805 7.310548 4.233843 40 H 4.580506 8.491039 2.155721 9.946749 5.813580 41 H 5.645345 9.351516 2.135856 9.737067 5.297896 42 H 1.077179 6.805479 4.890343 8.200896 3.141137 43 H 7.495849 1.076215 9.760845 2.939876 8.430394 44 H 3.125130 8.496511 5.740728 8.695959 1.076922 45 H 9.011438 2.729077 11.279741 2.155586 9.531883 46 H 7.465849 4.019536 8.764748 2.137951 7.245510 47 H 10.812154 5.065279 13.112440 3.397100 10.965727 48 H 9.583933 5.880746 11.042272 3.397311 9.067731 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364497 33 H 5.684654 4.935826 6.782463 6.166384 6.994899 34 H 6.905694 6.393438 8.135120 7.703946 8.492313 35 H 6.155306 4.567272 7.079530 5.745968 6.908930 36 H 7.641648 6.262161 8.679875 7.488449 8.617481 37 H 6.510019 5.477954 7.585306 6.716396 7.679770 38 H 6.878421 5.241747 7.733333 6.315562 7.492510 39 H 8.692009 6.902662 9.568026 7.970172 9.251656 40 H 11.115093 10.188872 12.341803 11.511522 12.528661 41 H 11.112970 9.373982 12.033268 10.441314 11.732307 42 H 9.172724 8.566265 10.323546 9.787191 10.608048 43 H 2.918231 4.306191 4.251123 5.305739 5.287652 44 H 9.810041 8.420321 10.573003 9.292771 10.339592 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310396 3.326630 0.000000 34 H 9.860021 2.569552 1.773748 0.000000 35 H 8.144493 3.051610 4.221807 4.677293 0.000000 36 H 9.885687 2.507717 4.711254 4.520813 1.771418 37 H 8.978006 2.481677 4.887656 4.824469 1.768631 38 H 8.661098 4.021567 2.530842 3.477143 3.441559 39 H 10.395784 4.260709 4.486807 4.652141 3.443782 40 H 13.880468 4.514211 6.118362 4.702372 6.481136 41 H 12.868364 5.748871 6.554734 6.208338 5.498383 42 H 11.904170 4.686793 3.636820 2.543241 6.701904 43 H 6.621749 5.159313 4.589513 5.146981 5.893660 44 H 11.355623 6.844795 4.764699 5.173444 7.097975 45 H 4.571688 6.838856 5.868008 6.893414 6.637264 46 H 4.588435 5.533690 4.471827 5.918463 3.687666 47 H 2.665327 8.940388 7.657958 8.959205 8.104036 48 H 2.666965 8.006619 6.669972 8.255166 5.947846 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400737 0.000000 40 H 5.012726 6.203716 5.973802 4.938234 0.000000 41 H 4.425031 6.191363 4.726532 2.496964 4.284237 42 H 6.213057 6.990956 4.555216 5.339183 4.216680 43 H 6.831243 5.669364 6.558948 8.232598 9.327573 44 H 7.099282 8.264027 3.743430 4.593962 6.582531 45 H 7.975068 6.751366 7.385599 9.197421 11.158008 46 H 5.407605 4.834116 4.361570 5.890325 9.428241 47 H 9.673614 8.510766 8.750575 10.620954 13.245277 48 H 7.710661 7.101394 6.423415 7.945955 11.846194 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390224 7.451967 0.000000 44 H 5.497810 4.153381 9.283166 0.000000 45 H 11.556151 9.167837 2.260234 10.223843 0.000000 46 H 8.356569 8.027124 4.769047 7.687957 4.279918 47 H 13.081595 11.124408 4.703257 11.485177 2.451355 48 H 10.378809 10.227682 6.322888 9.316558 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471935016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073615703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2425 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003506 -0.000002129 2 9 0.000000227 -0.000003786 -0.000001407 3 9 0.000000362 -0.000000405 -0.000001598 4 8 -0.000000009 0.000001510 0.000000455 5 7 -0.000001033 -0.000001994 0.000002875 6 7 0.000000336 0.000000218 -0.000001228 7 7 -0.000000976 -0.000000159 0.000003971 8 7 -0.000001245 -0.000002545 0.000005003 9 7 -0.000000322 0.000005617 0.000001826 10 6 0.000000010 -0.000000400 -0.000000102 11 6 0.000000493 -0.000000640 -0.000002134 12 6 -0.000000339 -0.000002058 0.000001302 13 6 0.000000119 -0.000000407 -0.000000546 14 6 0.000000931 0.000001044 -0.000003493 15 6 0.000000458 -0.000001071 -0.000001774 16 6 0.000000152 -0.000002080 -0.000001104 17 6 0.000000195 0.000001347 -0.000000351 18 6 0.000000235 -0.000000616 -0.000001084 19 6 0.000000308 -0.000002148 -0.000001523 20 6 0.000000146 0.000001316 -0.000000729 21 6 -0.000000957 -0.000003356 0.000003461 22 6 0.000000272 -0.000002502 -0.000001362 23 6 0.000000370 -0.000000427 -0.000001122 24 6 0.000000161 0.000000742 -0.000000463 25 6 -0.000001399 -0.000000721 0.000005076 26 6 0.000000113 0.000000109 -0.000000381 27 6 0.000000072 0.000002703 0.000000016 28 6 -0.000000086 0.000001335 0.000000289 29 6 -0.000000025 0.000003937 0.000000652 30 6 -0.000000078 0.000003317 0.000000648 31 6 -0.000000020 0.000004675 0.000001199 32 1 0.000000676 -0.000002053 -0.000002762 33 1 -0.000000468 -0.000001747 0.000001728 34 1 -0.000000329 -0.000003441 0.000000556 35 1 0.000000778 0.000002338 -0.000002774 36 1 0.000000983 0.000001349 -0.000003689 37 1 0.000001259 0.000000751 -0.000004829 38 1 -0.000000442 0.000001547 0.000001870 39 1 0.000000111 0.000002685 0.000000033 40 1 0.000000405 -0.000003508 -0.000001926 41 1 0.000000215 0.000002690 -0.000000564 42 1 -0.000000915 -0.000004636 0.000002782 43 1 0.000000217 -0.000003494 -0.000001375 44 1 -0.000001592 0.000000370 0.000006217 45 1 0.000000160 -0.000001401 -0.000000764 46 1 0.000000127 0.000003187 -0.000000014 47 1 -0.000000000 0.000000835 0.000000272 48 1 -0.000000058 0.000005479 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000043 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= -1.23D-11 DEPred=-2.44D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00135 0.00243 0.00313 0.00387 0.00612 Eigenvalues --- 0.00765 0.00956 0.01406 0.01432 0.01591 Eigenvalues --- 0.01853 0.01924 0.01935 0.02104 0.02120 Eigenvalues --- 0.02180 0.02187 0.02209 0.02225 0.02229 Eigenvalues --- 0.02239 0.02254 0.02255 0.02274 0.02285 Eigenvalues --- 0.02297 0.02316 0.02323 0.02331 0.02460 Eigenvalues --- 0.02513 0.02570 0.02661 0.03154 0.04110 Eigenvalues --- 0.04910 0.05213 0.05441 0.05564 0.05680 Eigenvalues --- 0.05787 0.06044 0.06313 0.06643 0.06890 Eigenvalues --- 0.07805 0.08248 0.08537 0.09210 0.12995 Eigenvalues --- 0.14874 0.15389 0.15715 0.15975 0.15994 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16020 Eigenvalues --- 0.16032 0.16111 0.16218 0.16927 0.17338 Eigenvalues --- 0.18746 0.19199 0.20533 0.22098 0.22420 Eigenvalues --- 0.22533 0.22828 0.23567 0.23943 0.24238 Eigenvalues --- 0.24699 0.24886 0.24930 0.25040 0.25125 Eigenvalues --- 0.25386 0.25554 0.25895 0.26313 0.27747 Eigenvalues --- 0.29001 0.29461 0.30236 0.31938 0.32647 Eigenvalues --- 0.33034 0.33636 0.33955 0.34567 0.34969 Eigenvalues --- 0.35011 0.35038 0.35296 0.35674 0.35897 Eigenvalues --- 0.35937 0.35977 0.36044 0.36112 0.36141 Eigenvalues --- 0.36154 0.36257 0.36463 0.36581 0.36653 Eigenvalues --- 0.38597 0.40330 0.41827 0.42382 0.42933 Eigenvalues --- 0.43919 0.44685 0.45274 0.45930 0.46689 Eigenvalues --- 0.47239 0.47561 0.47982 0.48321 0.48330 Eigenvalues --- 0.48759 0.49128 0.50208 0.52578 0.52895 Eigenvalues --- 0.53811 0.54760 0.55928 0.56900 0.60946 Eigenvalues --- 0.65799 0.66307 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.89431615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50666 0.49334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 -0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23091 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 0.00000 -0.00001 0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 0.00000 -0.00001 1.85360 D64 -1.27817 -0.00000 -0.00001 0.00000 -0.00001 -1.27818 D65 -2.27087 -0.00000 -0.00001 0.00000 -0.00001 -2.27089 D66 0.88053 -0.00000 -0.00001 0.00000 -0.00001 0.88052 D67 -0.17794 -0.00000 -0.00001 0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 -0.00003 -0.00000 -0.00003 -3.03718 D90 0.10465 -0.00000 -0.00003 -0.00000 -0.00003 0.10461 D91 0.11001 -0.00000 -0.00003 -0.00000 -0.00004 0.10998 D92 -3.03138 -0.00000 -0.00003 -0.00000 -0.00004 -3.03142 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.997901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589728 2.604816 2 9 0 -3.553213 -0.922585 1.742783 3 9 0 -6.929470 -0.949143 -1.488817 4 8 0 -0.781924 0.296178 -1.225492 5 7 0 -2.162966 1.985910 0.796601 6 7 0 1.557650 -1.052117 0.242963 7 7 0 -1.952320 2.722400 -0.314885 8 7 0 -3.770010 3.465086 0.788677 9 7 0 8.637565 0.813692 -1.740344 10 6 0 -1.499929 -0.193389 -0.121941 11 6 0 -0.867508 -1.557389 0.270762 12 6 0 -1.362011 0.809635 1.042960 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773077 -2.484142 -0.937956 15 6 0 0.486263 -1.378409 0.890778 16 6 0 -3.928669 -0.756609 0.453165 17 6 0 -3.409643 -0.235975 -1.795242 18 6 0 2.649080 -0.943732 1.072459 19 6 0 -5.261913 -0.947334 0.151709 20 6 0 -4.738703 -0.418094 -2.151155 21 6 0 -3.256408 2.432411 1.429542 22 6 0 2.388544 -1.197891 2.391557 23 6 0 -5.642526 -0.770701 -1.166589 24 6 0 3.943393 -0.573155 0.490920 25 6 0 -2.940972 3.596733 -0.270617 26 6 0 5.117472 -0.564201 1.250497 27 6 0 4.009615 -0.218105 -0.859916 28 6 0 6.324766 -0.207214 0.682295 29 6 0 5.212693 0.139684 -1.438548 30 6 0 6.379301 0.147863 -0.669334 31 6 0 7.625302 0.515424 -1.260759 32 1 0 -1.527378 -1.994835 1.021248 33 1 0 -0.315930 1.101867 1.117533 34 1 0 -1.683429 0.381062 1.987342 35 1 0 -0.090132 -2.060875 -1.669902 36 1 0 -1.751063 -2.613705 -1.398588 37 1 0 -0.399891 -3.460442 -0.633893 38 1 0 -1.005501 1.237551 -1.313774 39 1 0 -2.679807 0.034323 -2.543597 40 1 0 -5.973246 -1.219429 0.915814 41 1 0 -5.075235 -0.290679 -3.168998 42 1 0 -3.627194 1.983673 2.335890 43 1 0 3.062511 -1.175387 3.230306 44 1 0 -3.059329 4.354096 -1.027026 45 1 0 5.093023 -0.845618 2.293880 46 1 0 3.100961 -0.226703 -1.443276 47 1 0 7.228192 -0.204214 1.274669 48 1 0 5.256843 0.414191 -2.482583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531199 4.239820 6.277935 0.000000 5 N 4.945544 3.359670 6.046257 2.975119 0.000000 6 N 2.557852 5.327960 8.662613 3.073738 4.835195 7 N 5.860526 4.481380 6.295265 2.843516 1.349886 8 N 7.010918 4.495439 5.886813 4.798699 2.184174 9 N 9.332349 12.796948 15.668548 9.447734 11.156238 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549320 2.879531 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953265 4.165810 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238446 9.915078 4.311583 5.640451 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787711 3.382634 5.783001 4.211385 1.339997 22 C 1.711771 5.983408 10.096760 5.036582 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608440 11.058023 5.102003 6.627962 25 C 6.977612 4.985263 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455513 7.727475 27 C 4.960116 8.029115 10.981507 4.832906 6.760361 28 C 6.069808 9.960464 13.451355 7.375507 8.767238 29 C 6.275436 9.385648 12.190988 6.000444 7.924948 30 C 6.751811 10.277110 13.379026 7.184320 8.859894 31 C 8.175441 11.663976 14.630050 8.410159 10.109662 32 H 2.791835 2.402986 6.047850 3.294280 4.037421 33 H 3.250091 3.869023 7.398555 2.521121 2.072697 34 H 3.180969 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993501 6.931470 2.496353 5.172693 36 H 4.822954 3.996979 5.440111 3.071906 5.113216 37 H 3.908822 4.693905 7.047902 3.822059 5.900636 38 H 5.136284 4.527644 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421268 42 H 5.646090 2.967083 5.842501 4.860724 2.124471 43 H 2.444568 6.785605 11.052646 6.066245 6.574369 44 H 7.932419 5.979893 6.581457 4.657538 3.120478 45 H 4.431103 8.664123 12.603961 6.942959 7.931506 46 H 4.882446 7.410347 10.056517 3.923982 6.133648 47 H 6.770411 10.815446 14.444070 8.406139 9.655002 48 H 7.094788 9.861935 12.302539 6.169353 8.262985 6 7 8 9 10 6 N 0.000000 7 N 5.184406 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585508 10.854527 12.937301 0.000000 10 C 3.196773 2.956977 4.400788 10.315146 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553946 2.418860 3.593681 10.379706 1.543397 13 C 4.630223 3.287091 4.147060 11.736188 1.526371 14 C 2.979523 5.374654 6.881583 10.003985 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074231 4.237977 12.852532 2.558660 17 C 5.430872 3.614863 4.528173 12.092975 2.539440 18 C 1.375147 6.044678 7.792492 6.845608 4.382224 19 C 6.820978 4.963675 4.701165 14.137770 3.846536 20 C 6.765933 4.582414 4.965890 13.439144 3.828558 21 C 6.060120 2.197218 1.319437 12.415112 3.519537 22 C 2.308266 6.444890 7.889257 7.756890 4.737818 23 C 7.342245 5.152162 5.027053 14.379168 4.311112 24 C 2.445947 6.802165 8.711639 5.379324 5.490864 25 C 6.489466 1.320549 1.351569 11.998664 4.057552 26 C 3.731690 7.951988 9.769123 4.820246 6.768388 27 C 2.814968 6.669954 8.763921 4.822622 5.558803 28 C 4.861303 8.836694 10.742514 3.501495 7.865930 29 C 4.196094 7.698730 9.834012 3.503586 6.848627 30 C 5.051787 8.727530 10.776748 2.586532 7.905591 31 C 6.444747 9.874020 11.947964 1.159155 9.223295 32 H 3.318410 4.921192 5.907134 10.901388 2.133739 33 H 2.985769 2.712144 4.198050 9.402955 2.148450 34 H 3.949867 3.294604 3.911755 10.982064 2.193796 35 H 2.718793 5.308817 7.079715 9.189167 2.805569 36 H 4.010091 5.448755 6.768454 10.944744 2.747876 37 H 3.225039 6.382738 7.832263 10.058234 3.485085 38 H 3.773029 2.024604 4.126103 9.661797 1.926789 39 H 5.186647 3.566812 4.905377 11.372578 2.703402 40 H 7.562746 5.763722 5.178329 14.988814 4.705344 41 H 7.497762 5.193959 5.610042 13.831181 4.698599 42 H 6.362308 3.221417 2.146823 12.977243 3.912261 43 H 3.347241 7.273902 8.612717 7.729490 5.746107 44 H 7.221946 2.096436 2.142938 12.241757 4.891884 45 H 4.092403 8.317047 9.970014 5.620680 7.051852 46 H 2.430333 5.958701 8.113024 5.641334 4.786985 47 H 5.825668 9.765939 11.604328 3.480340 8.839160 48 H 4.823141 7.873929 10.074382 3.484222 7.183019 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377672 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368446 22 C 3.902421 4.462682 6.132465 4.768223 2.429731 23 C 5.048331 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510369 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570697 4.715975 27 C 5.182513 5.790643 6.990122 5.292934 4.101858 28 C 7.329471 7.762126 9.367884 7.628171 5.958463 29 C 6.539927 7.059281 8.253774 6.554731 5.483567 30 C 7.503860 7.955991 9.365211 7.626016 6.284214 31 C 8.875243 9.282536 10.661066 8.923809 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123257 3.543496 4.880036 40 H 5.157410 5.039520 3.415613 5.663720 6.461515 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751078 6.231005 5.505677 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780274 8.538392 6.894973 4.845079 46 H 4.522986 5.212819 6.146651 4.512156 3.689293 47 H 8.269177 8.652928 10.348888 8.608954 6.854175 48 H 6.998265 7.509664 8.503003 6.866305 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188436 6.811801 4.132503 4.810818 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219150 9.076530 25 C 4.522277 4.151359 7.325869 5.119928 4.784045 26 C 9.083250 9.060681 2.503737 10.444412 10.427692 27 C 8.064150 7.478004 2.472178 9.355019 8.845357 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377976 8.637884 3.748474 10.650253 9.992457 30 C 10.408282 9.860955 4.259105 11.721409 11.230588 31 C 11.749462 11.073405 5.686461 13.046649 12.431125 32 H 2.760820 3.816953 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602470 5.440109 5.705745 34 H 2.947728 4.203390 4.621982 4.235531 5.205814 35 H 4.576341 3.790135 4.033836 5.595137 4.953740 36 H 3.408777 2.926059 5.315650 4.184051 3.783260 37 H 4.576537 4.561198 4.306006 5.529208 5.512101 38 H 3.955207 2.860593 4.879351 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694722 7.039714 4.004217 5.209368 43 H 7.534222 8.247873 2.209275 8.878389 9.507500 44 H 5.391291 4.667079 8.066024 5.860542 5.182447 45 H 9.207991 9.454519 2.733927 10.574684 10.798331 46 H 7.300205 6.520117 2.654666 8.544059 7.873884 47 H 11.200695 11.071988 4.642849 12.562484 12.449442 48 H 9.714063 8.717978 4.613319 10.928745 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858217 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213025 8.084701 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195960 27 C 8.066098 3.762968 9.672808 1.398286 7.950529 28 C 9.966187 4.404187 12.122375 2.416914 10.061409 29 C 9.230829 4.943140 10.896722 2.417045 8.932945 30 C 10.122812 5.206366 12.067118 2.792795 9.945913 31 C 11.372079 6.610484 13.330351 4.220170 11.050837 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619543 3.878423 34 H 2.644511 4.386051 5.191173 5.900080 4.125571 35 H 6.310426 4.835704 5.722495 4.811631 6.487975 36 H 5.977262 5.788443 4.312073 6.337263 6.423218 37 H 6.866089 4.695515 5.916392 5.335330 7.509513 38 H 3.744336 5.583941 5.055368 5.570200 3.224897 39 H 4.676444 7.180688 3.364805 7.310548 4.233840 40 H 4.580509 8.491043 2.155722 9.946756 5.813580 41 H 5.645345 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805479 4.890347 8.200919 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430386 44 H 3.125130 8.496505 5.740725 8.695981 1.076922 45 H 9.011413 2.729074 11.279737 2.155586 9.531853 46 H 7.465930 4.019539 8.764762 2.137951 7.245602 47 H 10.812152 5.065277 13.112438 3.397100 10.965720 48 H 9.584016 5.880748 11.042284 3.397311 9.067830 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684656 4.935885 6.782475 6.166442 6.994936 34 H 6.905701 6.393482 8.135134 7.703991 8.492345 35 H 6.155315 4.567253 7.079535 5.745950 6.908924 36 H 7.641654 6.262146 8.679878 7.488434 8.617475 37 H 6.510025 5.477917 7.585306 6.716359 7.679751 38 H 6.878414 5.241784 7.733333 6.315601 7.492531 39 H 8.692004 6.902671 9.568023 7.970182 9.251659 40 H 11.115096 10.188885 12.341808 11.511536 12.528672 41 H 11.112966 9.373987 12.033265 10.441319 11.732308 42 H 9.172727 8.566320 10.323559 9.787251 10.608087 43 H 2.918229 4.306194 4.251121 5.305742 5.287654 44 H 9.810037 8.420386 10.573011 9.292845 10.339636 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310436 3.326626 0.000000 34 H 9.860055 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221814 4.677294 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977984 2.481677 4.887659 4.824468 1.768631 38 H 8.661122 4.021567 2.530844 3.477143 3.441561 39 H 10.395788 4.260715 4.486807 4.652139 3.443779 40 H 13.880480 4.514213 6.118361 4.702369 6.481126 41 H 12.868366 5.748878 6.554733 6.208335 5.498376 42 H 11.904214 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589505 5.146984 5.893666 44 H 11.355676 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838860 5.867986 6.893404 6.637282 46 H 4.588434 5.533687 4.471910 5.918522 3.687631 47 H 2.665328 8.940389 7.657958 8.959210 8.104046 48 H 2.666965 8.006615 6.670047 8.255222 5.947818 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030785 4.588940 2.400734 0.000000 40 H 5.012714 6.203711 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555219 5.339185 4.216686 43 H 6.831245 5.669369 6.558937 8.232592 9.327579 44 H 7.099286 8.264029 3.743433 4.593959 6.582531 45 H 7.975084 6.751390 7.385577 9.197411 11.158007 46 H 5.407579 4.834060 4.361632 5.890341 9.428258 47 H 9.673622 8.510775 8.750567 10.620947 13.245279 48 H 7.710638 7.101344 6.423471 7.945970 11.846211 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390222 7.451965 0.000000 44 H 5.497805 4.153381 9.283156 0.000000 45 H 11.556144 9.167815 2.260226 10.223810 0.000000 46 H 8.356578 8.027199 4.769051 7.688052 4.279919 47 H 13.081590 11.124408 4.703254 11.485168 2.451354 48 H 10.378817 10.227759 6.322892 9.316663 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464477036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066157788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2278 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3139 619. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000003460 -0.000002101 2 9 0.000000199 -0.000003809 -0.000001370 3 9 0.000000370 -0.000000418 -0.000001574 4 8 -0.000000077 0.000001500 0.000000540 5 7 -0.000000669 -0.000001974 0.000002793 6 7 0.000000368 0.000000240 -0.000001243 7 7 -0.000001099 -0.000000278 0.000004009 8 7 -0.000001366 -0.000002421 0.000004802 9 7 -0.000000215 0.000005691 0.000001766 10 6 0.000000025 -0.000000362 -0.000000226 11 6 0.000000543 -0.000000711 -0.000002102 12 6 -0.000000406 -0.000001963 0.000001239 13 6 0.000000113 -0.000000396 -0.000000609 14 6 0.000000913 0.000001049 -0.000003448 15 6 0.000000378 -0.000001120 -0.000001784 16 6 0.000000253 -0.000002091 -0.000001101 17 6 0.000000134 0.000001308 -0.000000360 18 6 0.000000275 -0.000000562 -0.000001028 19 6 0.000000298 -0.000002155 -0.000001457 20 6 0.000000245 0.000001341 -0.000000689 21 6 -0.000001010 -0.000003258 0.000003477 22 6 0.000000305 -0.000002546 -0.000001498 23 6 0.000000320 -0.000000386 -0.000001313 24 6 0.000000113 0.000000734 -0.000000454 25 6 -0.000001351 -0.000000708 0.000005202 26 6 0.000000114 0.000000085 -0.000000415 27 6 0.000000102 0.000002714 0.000000071 28 6 0.000000002 0.000001344 0.000000157 29 6 -0.000000001 0.000003988 0.000000656 30 6 -0.000000054 0.000003299 0.000000727 31 6 -0.000000235 0.000004575 0.000001332 32 1 0.000000635 -0.000002029 -0.000002788 33 1 -0.000000503 -0.000001727 0.000001719 34 1 -0.000000291 -0.000003480 0.000000632 35 1 0.000000813 0.000002365 -0.000002811 36 1 0.000000992 0.000001360 -0.000003687 37 1 0.000001266 0.000000760 -0.000004827 38 1 -0.000000426 0.000001483 0.000001879 39 1 0.000000077 0.000002654 0.000000071 40 1 0.000000345 -0.000003511 -0.000001899 41 1 0.000000236 0.000002672 -0.000000520 42 1 -0.000000918 -0.000004712 0.000002868 43 1 0.000000215 -0.000003510 -0.000001372 44 1 -0.000001584 0.000000324 0.000006257 45 1 0.000000150 -0.000001434 -0.000000785 46 1 0.000000119 0.000003217 -0.000000006 47 1 -0.000000046 0.000000816 0.000000234 48 1 -0.000000062 0.000005500 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000024 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 2.00D-11 DEPred=-2.00D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00148 0.00234 0.00348 0.00377 0.00601 Eigenvalues --- 0.00767 0.00966 0.01396 0.01432 0.01587 Eigenvalues --- 0.01855 0.01923 0.01934 0.02105 0.02120 Eigenvalues --- 0.02180 0.02187 0.02209 0.02223 0.02229 Eigenvalues --- 0.02239 0.02253 0.02255 0.02275 0.02280 Eigenvalues --- 0.02298 0.02316 0.02323 0.02331 0.02461 Eigenvalues --- 0.02511 0.02565 0.02661 0.03137 0.04084 Eigenvalues --- 0.04908 0.05215 0.05439 0.05568 0.05680 Eigenvalues --- 0.05786 0.06048 0.06333 0.06603 0.06899 Eigenvalues --- 0.07797 0.08184 0.08533 0.09228 0.12879 Eigenvalues --- 0.14870 0.15312 0.15710 0.15975 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16020 Eigenvalues --- 0.16033 0.16115 0.16210 0.16910 0.17351 Eigenvalues --- 0.18723 0.19253 0.20491 0.22090 0.22366 Eigenvalues --- 0.22475 0.22793 0.23558 0.23925 0.24215 Eigenvalues --- 0.24696 0.24902 0.24937 0.25040 0.25123 Eigenvalues --- 0.25394 0.25589 0.25897 0.26294 0.27814 Eigenvalues --- 0.28930 0.29446 0.30250 0.31950 0.32620 Eigenvalues --- 0.33076 0.33659 0.33887 0.34550 0.34969 Eigenvalues --- 0.35011 0.35038 0.35288 0.35652 0.35894 Eigenvalues --- 0.35937 0.35971 0.36041 0.36099 0.36135 Eigenvalues --- 0.36152 0.36249 0.36459 0.36577 0.36653 Eigenvalues --- 0.38597 0.40459 0.41810 0.42386 0.42931 Eigenvalues --- 0.43944 0.44400 0.45226 0.45952 0.46687 Eigenvalues --- 0.47243 0.47627 0.48003 0.48308 0.48324 Eigenvalues --- 0.48774 0.49130 0.50215 0.52522 0.52899 Eigenvalues --- 0.53779 0.54795 0.55934 0.56803 0.60921 Eigenvalues --- 0.65866 0.66358 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.12185058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47550240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96349 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97346 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00004 0.00004 -3.03713 D90 0.10461 0.00000 0.00000 0.00004 0.00004 0.10466 D91 0.10998 0.00000 0.00000 0.00005 0.00005 0.11003 D92 -3.03142 0.00000 0.00000 0.00005 0.00005 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.619963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589754 2.604819 2 9 0 -3.553208 -0.922561 1.742794 3 9 0 -6.929476 -0.949135 -1.488794 4 8 0 -0.781924 0.296153 -1.225504 5 7 0 -2.162944 1.985914 0.796578 6 7 0 1.557644 -1.052122 0.242969 7 7 0 -1.952295 2.722393 -0.314915 8 7 0 -3.769984 3.465095 0.788639 9 7 0 8.637544 0.813750 -1.740330 10 6 0 -1.499927 -0.193399 -0.121946 11 6 0 -0.867513 -1.557400 0.270767 12 6 0 -1.361996 0.809635 1.042946 13 6 0 -2.968106 -0.399168 -0.485149 14 6 0 -0.773085 -2.484161 -0.937944 15 6 0 0.486259 -1.378422 0.890783 16 6 0 -3.928668 -0.756597 0.453175 17 6 0 -3.409647 -0.235992 -1.795239 18 6 0 2.649076 -0.943744 1.072464 19 6 0 -5.261914 -0.947318 0.151727 20 6 0 -4.738709 -0.418108 -2.151146 21 6 0 -3.256385 2.432424 1.429514 22 6 0 2.388543 -1.197915 2.391560 23 6 0 -5.642531 -0.770697 -1.166572 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940944 3.596729 -0.270655 26 6 0 5.117475 -0.564258 1.250486 27 6 0 4.009593 -0.218038 -0.859893 28 6 0 6.324766 -0.207256 0.682287 29 6 0 5.212668 0.139767 -1.438523 30 6 0 6.379287 0.147891 -0.669324 31 6 0 7.625284 0.515468 -1.260747 32 1 0 -1.527385 -1.994837 1.021256 33 1 0 -0.315912 1.101861 1.117510 34 1 0 -1.683412 0.381073 1.987333 35 1 0 -0.090135 -2.060903 -1.669891 36 1 0 -1.751070 -2.613720 -1.398578 37 1 0 -0.399906 -3.460462 -0.633873 38 1 0 -1.005493 1.237527 -1.313793 39 1 0 -2.679812 0.034292 -2.543599 40 1 0 -5.973247 -1.219399 0.915837 41 1 0 -5.075244 -0.290703 -3.168989 42 1 0 -3.627174 1.983694 2.335865 43 1 0 3.062511 -1.175413 3.230308 44 1 0 -3.059297 4.354086 -1.027070 45 1 0 5.093037 -0.845733 2.293854 46 1 0 3.100931 -0.226594 -1.443241 47 1 0 7.228201 -0.204300 1.274648 48 1 0 5.256807 0.414328 -2.482544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531213 4.239820 6.277935 0.000000 5 N 4.945562 3.359670 6.046261 2.975118 0.000000 6 N 2.557852 5.327952 8.662611 3.073734 4.835176 7 N 5.860545 4.481381 6.295272 2.843516 1.349886 8 N 7.010936 4.495434 5.886809 4.798694 2.184174 9 N 9.332348 12.796927 15.668540 9.447715 11.156183 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549336 2.879531 6.363947 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165818 6.368744 2.795159 4.992178 15 C 1.744968 4.153435 7.799988 2.981805 4.283212 16 C 5.204052 1.353378 3.579548 3.718635 3.279798 17 C 6.195075 3.606891 3.604398 2.740931 3.634371 18 C 2.534874 6.238438 9.915076 4.311584 5.640438 19 C 6.511871 2.334905 2.339247 4.849051 4.315472 20 C 7.345990 4.101542 2.349503 4.125909 4.593796 21 C 5.787729 3.382628 5.782997 4.211381 1.339997 22 C 1.711771 5.983404 10.096758 5.036591 5.778994 23 C 7.455129 3.585072 1.338617 4.976659 4.853904 24 C 3.973641 7.608428 11.058019 5.101998 6.627936 25 C 6.977631 4.985261 6.169047 4.057944 2.083026 26 C 4.699344 8.692036 12.360454 6.455520 7.727478 27 C 4.960114 8.029090 10.981496 4.832877 6.760290 28 C 6.069808 9.960457 13.451354 7.375509 8.767228 29 C 6.275434 9.385622 12.190977 6.000414 7.924872 30 C 6.751811 10.277092 13.379020 7.184306 8.859848 31 C 8.175440 11.663956 14.630042 8.410142 10.109610 32 H 2.791834 2.402988 6.047845 3.294279 4.037424 33 H 3.250114 3.869023 7.398556 2.521120 2.072697 34 H 3.180982 2.292465 6.432270 3.337995 2.055081 35 H 4.379213 4.993507 6.931480 2.496351 5.172692 36 H 4.822949 3.996991 5.440117 3.071898 5.113216 37 H 3.908809 4.693911 7.047903 3.822057 5.900636 38 H 5.136300 4.527643 6.317095 0.971578 2.520604 39 H 6.388349 4.477896 4.487694 2.325494 3.902917 40 H 6.928406 2.574599 2.601858 5.816535 4.980629 41 H 8.294220 5.180873 2.587425 4.749119 5.421272 42 H 5.646105 2.967073 5.842491 4.860719 2.124471 43 H 2.444569 6.785600 11.052644 6.066255 6.574376 44 H 7.932438 5.979891 6.581462 4.657535 3.120478 45 H 4.431105 8.664129 12.603966 6.942979 7.931540 46 H 4.882442 7.410314 10.056501 3.923931 6.133544 47 H 6.770412 10.815444 14.444072 8.406148 9.655009 48 H 7.094785 9.861902 12.302523 6.169310 8.262883 6 7 8 9 10 6 N 0.000000 7 N 5.184387 0.000000 8 N 7.006185 2.252428 0.000000 9 N 7.585507 10.854464 12.937235 0.000000 10 C 3.196765 2.956978 4.400784 10.315126 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553920 12 C 3.553927 2.418859 3.593681 10.379664 1.543397 13 C 4.630218 3.287095 4.147055 11.736173 1.526371 14 C 2.979528 5.374654 6.881579 10.003997 2.538059 15 C 1.293832 4.921071 6.448697 8.841482 2.524843 16 C 5.498286 4.074235 4.237971 12.852515 2.558660 17 C 5.430870 3.614869 4.528169 12.092964 2.539440 18 C 1.375147 6.044666 7.792480 6.845608 4.382220 19 C 6.820974 4.963679 4.701159 14.137756 3.846536 20 C 6.765931 4.582422 4.965886 13.439135 3.828558 21 C 6.060101 2.197218 1.319437 12.415054 3.519534 22 C 2.308266 6.444897 7.889263 7.756889 4.737822 23 C 7.342243 5.152169 5.027048 14.379158 4.311112 24 C 2.445946 6.802138 8.711612 5.379324 5.490855 25 C 6.489447 1.320549 1.351569 11.998596 4.057551 26 C 3.731688 7.951993 9.769131 4.820246 6.768391 27 C 2.814969 6.669876 8.763843 4.822622 5.558775 28 C 4.861301 8.836684 10.742507 3.501494 7.865927 29 C 4.196095 7.698646 9.833926 3.503585 6.848599 30 C 5.051786 8.727480 10.776697 2.586532 7.905574 31 C 6.444746 9.873962 11.947904 1.159155 9.223277 32 H 3.318411 4.921195 5.907132 10.901389 2.133739 33 H 2.985746 2.712142 4.198052 9.402906 2.148450 34 H 3.949848 3.294604 3.911756 10.982022 2.193796 35 H 2.718796 5.308816 7.079711 9.189176 2.805570 36 H 4.010094 5.448754 6.768450 10.944754 2.747875 37 H 3.225052 6.382738 7.832260 10.058261 3.485085 38 H 3.773020 2.024603 4.126098 9.661764 1.926789 39 H 5.186646 3.566819 4.905374 11.372569 2.703401 40 H 7.562741 5.763726 5.178323 14.988800 4.705344 41 H 7.497761 5.193967 5.610039 13.831176 4.698599 42 H 6.362290 3.221417 2.146823 12.977189 3.912256 43 H 3.347241 7.273911 8.612726 7.729489 5.746112 44 H 7.221928 2.096436 2.142938 12.241683 4.891882 45 H 4.092399 8.317085 9.970058 5.620681 7.051865 46 H 2.430336 5.958585 8.112911 5.641334 4.786942 47 H 5.825665 9.765948 11.604341 3.480340 8.839163 48 H 4.823143 7.873813 10.074263 3.484221 7.182981 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857123 4.479928 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377660 5.854524 4.257441 2.213532 19 C 4.438145 4.369269 2.442874 4.868147 5.811502 20 C 4.706358 4.807469 2.431242 4.633207 6.121750 21 C 4.792504 2.524201 3.430299 5.995368 5.368441 22 C 3.902421 4.462685 6.132466 4.768219 2.429732 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510347 6.982243 5.285707 3.572123 25 C 5.581873 3.462155 4.001742 6.490155 6.151975 26 C 6.145426 6.626779 8.271415 6.570689 4.715974 27 C 5.182513 5.790585 6.990102 5.292959 4.101858 28 C 7.329469 7.762117 9.367882 7.628167 5.958462 29 C 6.539927 7.059222 8.253753 6.554755 5.483567 30 C 7.503858 7.955956 9.365199 7.626026 6.284213 31 C 8.875242 9.282496 10.661052 8.923821 7.692956 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893506 4.194700 3.000953 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421653 2.686497 3.747831 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880036 40 H 5.157410 5.039521 3.415613 5.663728 6.461512 41 H 5.580452 5.721830 3.413911 5.319529 6.971026 42 H 4.941630 2.860260 3.751069 6.231001 5.505671 43 H 4.934560 5.319890 7.125695 5.813686 3.485923 44 H 6.436922 4.441727 4.784916 7.210848 7.007909 45 H 6.334627 6.780300 8.538402 6.894951 4.845077 46 H 4.522987 5.212736 6.146620 4.512198 3.689293 47 H 8.269174 8.652932 10.348891 8.608943 6.854173 48 H 6.998266 7.509587 8.502973 6.866340 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402214 4.188432 6.811789 4.132498 4.810814 22 C 6.622632 7.216203 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874282 7.707615 1.466548 9.219143 9.076527 25 C 4.522276 4.151360 7.325857 5.119929 4.784048 26 C 9.083249 9.060685 2.503737 10.444411 10.427695 27 C 8.064130 7.477989 2.472177 9.355002 8.845346 28 C 10.270696 10.044788 3.768999 11.622407 11.422490 29 C 9.377954 8.637868 3.748474 10.650236 9.992445 30 C 10.408268 9.860947 4.259104 11.721398 11.230582 31 C 11.749447 11.073395 5.686460 13.046636 12.431118 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116699 4.454790 3.602455 5.440110 5.705746 34 H 2.947729 4.203392 4.621967 4.235534 5.205817 35 H 4.576348 3.790141 4.033836 5.595146 4.953748 36 H 3.408787 2.926057 5.315651 4.184061 3.783260 37 H 4.576541 4.561197 4.306012 5.529212 5.512100 38 H 3.955207 2.860595 4.879348 5.003840 4.168835 39 H 3.341527 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338356 4.694715 7.039700 4.004206 5.209360 43 H 7.534220 8.247877 2.209274 8.878387 9.507502 44 H 5.391291 4.667082 8.066013 5.860544 5.182452 45 H 9.207998 9.454529 2.733926 10.574689 10.798339 46 H 7.300176 6.520093 2.654665 8.544036 7.873866 47 H 11.200696 11.071993 4.642849 12.562484 12.449446 48 H 9.714035 8.717954 4.613318 10.928722 10.035592 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763753 8.794371 0.000000 24 C 7.858191 2.533826 9.730166 0.000000 25 C 2.084630 7.647185 5.213027 8.084674 0.000000 26 C 8.895712 3.025003 11.030073 1.398391 9.195967 27 C 8.066026 3.762965 9.672796 1.398285 7.950448 28 C 9.966179 4.404189 12.122374 2.416914 10.061401 29 C 9.230752 4.943138 10.896708 2.417045 8.932855 30 C 10.122766 5.206366 12.067110 2.792794 9.945860 31 C 11.372025 6.610483 13.330341 4.220170 11.050775 32 H 4.770404 4.224608 4.818665 5.677303 5.910397 33 H 3.242549 3.771770 6.090679 4.619515 3.878423 34 H 2.644512 4.386049 5.191176 5.900055 4.125571 35 H 6.310423 4.835699 5.722504 4.811633 6.487972 36 H 5.977261 5.788440 4.312079 6.337267 6.423215 37 H 6.866086 4.695510 5.916394 5.335343 7.509510 38 H 3.744332 5.583951 5.055369 5.570188 3.224894 39 H 4.676441 7.180693 3.364805 7.310546 4.233842 40 H 4.580504 8.491039 2.155722 9.946748 5.813581 41 H 5.645342 9.351516 2.135856 9.737065 5.297896 42 H 1.077179 6.805482 4.890338 8.200894 3.141137 43 H 7.495852 1.076215 9.760846 2.939876 8.430395 44 H 3.125130 8.496512 5.740729 8.695954 1.076922 45 H 9.011451 2.729078 11.279743 2.155585 9.531896 46 H 7.465827 4.019535 8.764743 2.137951 7.245483 47 H 10.812162 5.065279 13.112441 3.397100 10.965733 48 H 9.583911 5.880745 11.042266 3.397311 9.067704 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111781 8.060188 7.485677 8.364497 33 H 5.684658 4.935813 6.782464 6.166371 6.994893 34 H 6.905698 6.393429 8.135122 7.703937 8.492309 35 H 6.155303 4.567277 7.079528 5.745973 6.908931 36 H 7.641645 6.262165 8.679873 7.488453 8.617483 37 H 6.510015 5.477963 7.585304 6.716405 7.679773 38 H 6.878423 5.241735 7.733333 6.315550 7.492505 39 H 8.692010 6.902657 9.568026 7.970167 9.251653 40 H 11.115094 10.188868 12.341803 11.511518 12.528659 41 H 11.112970 9.373978 12.033267 10.441310 11.732304 42 H 9.172731 8.566253 10.323550 9.787179 10.608043 43 H 2.918233 4.306190 4.251123 5.305738 5.287652 44 H 9.810045 8.420302 10.573003 9.292750 10.339581 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310389 3.326630 0.000000 34 H 9.860016 2.569552 1.773748 0.000000 35 H 8.144494 3.051610 4.221807 4.677293 0.000000 36 H 9.885688 2.507717 4.711254 4.520813 1.771418 37 H 8.978010 2.481677 4.887656 4.824469 1.768631 38 H 8.661092 4.021567 2.530842 3.477142 3.441559 39 H 10.395780 4.260709 4.486808 4.652141 3.443782 40 H 13.880466 4.514211 6.118362 4.702371 6.481136 41 H 12.868361 5.748872 6.554734 6.208337 5.498383 42 H 11.904164 4.686792 3.636821 2.543241 6.701902 43 H 6.621749 5.159314 4.589514 5.146983 5.893660 44 H 11.355610 6.844795 4.764699 5.173444 7.097974 45 H 4.571689 6.838855 5.868019 6.893423 6.637258 46 H 4.588435 5.533691 4.471807 5.918449 3.687677 47 H 2.665327 8.940387 7.657963 8.959210 8.104032 48 H 2.666965 8.006619 6.669955 8.255153 5.947854 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400737 0.000000 40 H 5.012726 6.203716 5.973802 4.938234 0.000000 41 H 4.425031 6.191362 4.726532 2.496964 4.284237 42 H 6.213054 6.990954 4.555214 5.339179 4.216675 43 H 6.831243 5.669363 6.558948 8.232598 9.327574 44 H 7.099282 8.264026 3.743429 4.593962 6.582533 45 H 7.975063 6.751357 7.385606 9.197423 11.158011 46 H 5.407613 4.834132 4.361552 5.890318 9.428235 47 H 9.673611 8.510761 8.750578 10.620954 13.245278 48 H 7.710668 7.101407 6.423398 7.945947 11.846188 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.390225 7.451971 0.000000 44 H 5.497810 4.153381 9.283166 0.000000 45 H 11.556152 9.167852 2.260237 10.223856 0.000000 46 H 8.356564 8.027105 4.769045 7.687929 4.279918 47 H 13.081595 11.124417 4.703258 11.485183 2.451355 48 H 10.378803 10.227663 6.322887 9.316528 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473919143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075599798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2239 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3343 447. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000003482 -0.000002145 2 9 0.000000229 -0.000003784 -0.000001430 3 9 0.000000436 -0.000000401 -0.000001587 4 8 0.000000015 0.000001433 0.000000462 5 7 -0.000001237 -0.000002011 0.000003192 6 7 0.000000213 0.000000191 -0.000001296 7 7 -0.000000762 -0.000000228 0.000003745 8 7 -0.000001080 -0.000002829 0.000005146 9 7 -0.000000308 0.000005621 0.000001815 10 6 0.000000032 -0.000000444 -0.000000141 11 6 0.000000476 -0.000000657 -0.000002112 12 6 -0.000000310 -0.000002092 0.000001276 13 6 0.000000137 -0.000000402 -0.000000449 14 6 0.000000926 0.000001016 -0.000003471 15 6 0.000000543 -0.000001056 -0.000001775 16 6 0.000000035 -0.000002122 -0.000001116 17 6 0.000000193 0.000001353 -0.000000391 18 6 0.000000122 -0.000000611 -0.000001124 19 6 0.000000397 -0.000002127 -0.000001547 20 6 0.000000089 0.000001308 -0.000000724 21 6 -0.000001048 -0.000003211 0.000003406 22 6 0.000000208 -0.000002564 -0.000001208 23 6 0.000000308 -0.000000441 -0.000001073 24 6 0.000000226 0.000000770 -0.000000492 25 6 -0.000001634 -0.000000505 0.000005136 26 6 0.000000304 0.000000136 -0.000000304 27 6 0.000000144 0.000002761 -0.000000202 28 6 -0.000000047 0.000001422 0.000000034 29 6 0.000000221 0.000003921 0.000000791 30 6 0.000000026 0.000003345 0.000000553 31 6 -0.000000412 0.000004561 0.000001401 32 1 0.000000673 -0.000002027 -0.000002784 33 1 -0.000000453 -0.000001718 0.000001723 34 1 -0.000000330 -0.000003449 0.000000557 35 1 0.000000793 0.000002352 -0.000002793 36 1 0.000000992 0.000001354 -0.000003683 37 1 0.000001255 0.000000771 -0.000004835 38 1 -0.000000459 0.000001602 0.000001865 39 1 0.000000130 0.000002696 0.000000020 40 1 0.000000422 -0.000003503 -0.000001955 41 1 0.000000218 0.000002696 -0.000000575 42 1 -0.000000839 -0.000004575 0.000002644 43 1 0.000000261 -0.000003491 -0.000001338 44 1 -0.000001560 0.000000374 0.000006181 45 1 0.000000126 -0.000001384 -0.000000733 46 1 0.000000098 0.000003154 -0.000000001 47 1 -0.000000069 0.000000851 0.000000280 48 1 -0.000000094 0.000005427 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000090 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 3.00D-11 DEPred=-9.62D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00121 0.00240 0.00341 0.00401 0.00612 Eigenvalues --- 0.00762 0.00952 0.01401 0.01440 0.01591 Eigenvalues --- 0.01852 0.01924 0.01934 0.02104 0.02121 Eigenvalues --- 0.02179 0.02187 0.02210 0.02223 0.02229 Eigenvalues --- 0.02239 0.02253 0.02255 0.02275 0.02289 Eigenvalues --- 0.02297 0.02316 0.02323 0.02331 0.02464 Eigenvalues --- 0.02514 0.02573 0.02683 0.03157 0.04115 Eigenvalues --- 0.04910 0.05207 0.05454 0.05561 0.05680 Eigenvalues --- 0.05788 0.06041 0.06309 0.06653 0.06885 Eigenvalues --- 0.07814 0.08249 0.08567 0.09203 0.13004 Eigenvalues --- 0.14796 0.15394 0.15717 0.15977 0.15994 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16021 Eigenvalues --- 0.16033 0.16112 0.16216 0.16931 0.17333 Eigenvalues --- 0.18735 0.19164 0.20645 0.22099 0.22421 Eigenvalues --- 0.22541 0.22825 0.23560 0.23935 0.24246 Eigenvalues --- 0.24714 0.24894 0.24930 0.25045 0.25129 Eigenvalues --- 0.25406 0.25561 0.25900 0.26338 0.27715 Eigenvalues --- 0.29017 0.29473 0.30258 0.31926 0.32644 Eigenvalues --- 0.32991 0.33618 0.33968 0.34552 0.34970 Eigenvalues --- 0.35011 0.35040 0.35295 0.35665 0.35892 Eigenvalues --- 0.35937 0.35975 0.36044 0.36114 0.36143 Eigenvalues --- 0.36164 0.36273 0.36487 0.36581 0.36647 Eigenvalues --- 0.38609 0.40246 0.41818 0.42477 0.42923 Eigenvalues --- 0.43851 0.44784 0.45233 0.45971 0.46624 Eigenvalues --- 0.47236 0.47622 0.47975 0.48320 0.48362 Eigenvalues --- 0.48760 0.49143 0.50222 0.52732 0.52914 Eigenvalues --- 0.53902 0.54751 0.55907 0.56944 0.60955 Eigenvalues --- 0.65815 0.66319 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.40697475D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23083 0.76917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00001 0.00000 0.00001 1.96348 D14 -2.24633 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17691 0.00000 0.00001 0.00000 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00001 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00001 -2.99093 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 0.00000 -0.00001 1.85360 D64 -1.27816 -0.00000 -0.00001 0.00000 -0.00001 -1.27818 D65 -2.27087 -0.00000 -0.00001 0.00000 -0.00001 -2.27088 D66 0.88054 -0.00000 -0.00001 0.00000 -0.00001 0.88052 D67 -0.17793 -0.00000 -0.00001 0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 -0.00003 -0.00000 -0.00003 -3.03717 D90 0.10466 -0.00000 -0.00003 -0.00000 -0.00004 0.10462 D91 0.11003 -0.00000 -0.00004 -0.00000 -0.00004 0.10999 D92 -3.03137 -0.00000 -0.00004 -0.00000 -0.00004 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.395957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589735 2.604816 2 9 0 -3.553211 -0.922579 1.742785 3 9 0 -6.929471 -0.949140 -1.488812 4 8 0 -0.781924 0.296172 -1.225495 5 7 0 -2.162961 1.985911 0.796596 6 7 0 1.557649 -1.052118 0.242965 7 7 0 -1.952314 2.722398 -0.314893 8 7 0 -3.770003 3.465089 0.788669 9 7 0 8.637559 0.813707 -1.740341 10 6 0 -1.499929 -0.193392 -0.121942 11 6 0 -0.867509 -1.557392 0.270763 12 6 0 -1.362007 0.809634 1.042957 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484147 -0.937954 15 6 0 0.486262 -1.378413 0.890779 16 6 0 -3.928669 -0.756606 0.453167 17 6 0 -3.409644 -0.235979 -1.795242 18 6 0 2.649079 -0.943735 1.072460 19 6 0 -5.261913 -0.947330 0.151713 20 6 0 -4.738704 -0.418097 -2.151153 21 6 0 -3.256401 2.432415 1.429536 22 6 0 2.388544 -1.197897 2.391558 23 6 0 -5.642527 -0.770699 -1.166585 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940966 3.596732 -0.270626 26 6 0 5.117472 -0.564213 1.250494 27 6 0 4.009610 -0.218090 -0.859911 28 6 0 6.324766 -0.207222 0.682293 29 6 0 5.212687 0.139703 -1.438542 30 6 0 6.379297 0.147870 -0.669331 31 6 0 7.625298 0.515435 -1.260756 32 1 0 -1.527380 -1.994836 1.021250 33 1 0 -0.315925 1.101865 1.117528 34 1 0 -1.683425 0.381064 1.987339 35 1 0 -0.090133 -2.060882 -1.669900 36 1 0 -1.751065 -2.613709 -1.398585 37 1 0 -0.399895 -3.460447 -0.633888 38 1 0 -1.005499 1.237545 -1.313779 39 1 0 -2.679808 0.034315 -2.543597 40 1 0 -5.973247 -1.219421 0.915819 41 1 0 -5.075237 -0.290685 -3.168996 42 1 0 -3.627187 1.983679 2.335885 43 1 0 3.062511 -1.175394 3.230307 44 1 0 -3.059321 4.354094 -1.027036 45 1 0 5.093026 -0.845644 2.293874 46 1 0 3.100954 -0.226679 -1.443268 47 1 0 7.228194 -0.204232 1.274665 48 1 0 5.256834 0.414222 -2.482575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945548 3.359670 6.046258 2.975118 0.000000 6 N 2.557851 5.327958 8.662613 3.073737 4.835190 7 N 5.860531 4.481380 6.295266 2.843516 1.349886 8 N 7.010922 4.495438 5.886813 4.798698 2.184174 9 N 9.332348 12.796942 15.668546 9.447728 11.156224 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165812 6.368740 2.795162 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283215 16 C 5.204051 1.353377 3.579548 3.718636 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640448 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787715 3.382632 5.783001 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036584 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608437 11.058022 5.102002 6.627956 25 C 6.977616 4.985262 6.169044 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455514 7.727474 27 C 4.960116 8.029109 10.981504 4.832899 6.760344 28 C 6.069808 9.960462 13.451354 7.375507 8.767234 29 C 6.275436 9.385641 12.190985 6.000436 7.924930 30 C 6.751811 10.277106 13.379025 7.184317 8.859882 31 C 8.175441 11.663970 14.630047 8.410154 10.109649 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250096 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993502 6.931472 2.496352 5.172693 36 H 4.822953 3.996981 5.440112 3.071905 5.113216 37 H 3.908819 4.693907 7.047902 3.822059 5.900636 38 H 5.136288 4.527643 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421269 42 H 5.646093 2.967082 5.842500 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066247 6.574371 44 H 7.932424 5.979892 6.581457 4.657537 3.120478 45 H 4.431103 8.664124 12.603962 6.942963 7.931512 46 H 4.882445 7.410339 10.056513 3.923970 6.133624 47 H 6.770411 10.815445 14.444070 8.406140 9.655002 48 H 7.094787 9.861927 12.302535 6.169343 8.262961 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006199 2.252428 0.000000 9 N 7.585508 10.854511 12.937284 0.000000 10 C 3.196771 2.956977 4.400787 10.315140 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553941 2.418860 3.593681 10.379696 1.543397 13 C 4.630222 3.287091 4.147060 11.736184 1.526371 14 C 2.979525 5.374654 6.881582 10.003988 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498290 4.074231 4.237976 12.852527 2.558660 17 C 5.430871 3.614864 4.528174 12.092971 2.539440 18 C 1.375147 6.044675 7.792489 6.845608 4.382223 19 C 6.820977 4.963675 4.701164 14.137767 3.846536 20 C 6.765932 4.582415 4.965890 13.439141 3.828558 21 C 6.060115 2.197218 1.319437 12.415097 3.519537 22 C 2.308266 6.444892 7.889258 7.756889 4.737819 23 C 7.342245 5.152163 5.027053 14.379165 4.311112 24 C 2.445947 6.802158 8.711632 5.379324 5.490861 25 C 6.489462 1.320549 1.351569 11.998647 4.057552 26 C 3.731690 7.951989 9.769123 4.820246 6.768389 27 C 2.814969 6.669936 8.763903 4.822622 5.558796 28 C 4.861303 8.836691 10.742511 3.501494 7.865928 29 C 4.196094 7.698711 9.833991 3.503585 6.848620 30 C 5.051787 8.727518 10.776734 2.586531 7.905586 31 C 6.444747 9.874006 11.947949 1.159155 9.223290 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985763 2.712144 4.198051 9.402942 2.148450 34 H 3.949862 3.294604 3.911755 10.982053 2.193796 35 H 2.718794 5.308816 7.079715 9.189170 2.805569 36 H 4.010092 5.448754 6.768454 10.944747 2.747876 37 H 3.225042 6.382738 7.832263 10.058241 3.485085 38 H 3.773027 2.024604 4.126102 9.661789 1.926789 39 H 5.186647 3.566814 4.905378 11.372575 2.703401 40 H 7.562745 5.763721 5.178328 14.988810 4.705344 41 H 7.497762 5.193960 5.610043 13.831179 4.698599 42 H 6.362304 3.221417 2.146823 12.977228 3.912261 43 H 3.347241 7.273905 8.612718 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241738 4.891883 45 H 4.092402 8.317055 9.970022 5.620680 7.051855 46 H 2.430334 5.958675 8.112998 5.641334 4.786975 47 H 5.825667 9.765940 11.604329 3.480340 8.839160 48 H 4.823141 7.873903 10.074354 3.484221 7.183009 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430303 5.995371 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510363 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626777 8.271413 6.570696 4.715975 27 C 5.182513 5.790629 6.990117 5.292940 4.101858 28 C 7.329471 7.762123 9.367883 7.628171 5.958463 29 C 6.539927 7.059267 8.253769 6.554737 5.483567 30 C 7.503859 7.955982 9.365208 7.626019 6.284214 31 C 8.875243 9.282526 10.661062 8.923812 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732113 39 H 3.706560 3.898858 2.123256 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780279 8.538394 6.894969 4.845079 46 H 4.522986 5.212800 6.146643 4.512165 3.689293 47 H 8.269176 8.652928 10.348888 8.608952 6.854174 48 H 6.998265 7.509646 8.502996 6.866313 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188437 6.811798 4.132503 4.810819 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076529 25 C 4.522276 4.151360 7.325866 5.119928 4.784046 26 C 9.083249 9.060682 2.503737 10.444412 10.427692 27 C 8.064145 7.478000 2.472177 9.355015 8.845355 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377971 8.637880 3.748474 10.650249 9.992454 30 C 10.408278 9.860953 4.259104 11.721406 11.230586 31 C 11.749458 11.073402 5.686460 13.046645 12.431123 32 H 2.760819 3.816952 4.306999 3.974934 4.781511 33 H 4.116699 4.454789 3.602466 5.440109 5.705745 34 H 2.947728 4.203391 4.621979 4.235532 5.205815 35 H 4.576342 3.790136 4.033837 5.595139 4.953742 36 H 3.408780 2.926059 5.315650 4.184053 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512101 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694723 7.039710 4.004216 5.209368 43 H 7.534221 8.247874 2.209275 8.878389 9.507500 44 H 5.391290 4.667080 8.066022 5.860542 5.182448 45 H 9.207992 9.454521 2.733926 10.574685 10.798332 46 H 7.300198 6.520112 2.654666 8.544053 7.873879 47 H 11.200695 11.071988 4.642849 12.562483 12.449442 48 H 9.714056 8.717972 4.613319 10.928739 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858210 2.533826 9.730169 0.000000 25 C 2.084631 7.647180 5.213025 8.084695 0.000000 26 C 8.895706 3.025001 11.030072 1.398391 9.195960 27 C 8.066081 3.762968 9.672805 1.398286 7.950510 28 C 9.966184 4.404188 12.122374 2.416914 10.061406 29 C 9.230811 4.943140 10.896718 2.417045 8.932924 30 C 10.122800 5.206366 12.067116 2.792794 9.945899 31 C 11.372065 6.610484 13.330348 4.220170 11.050822 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090678 4.619536 3.878423 34 H 2.644511 4.386051 5.191174 5.900074 4.125571 35 H 6.310426 4.835703 5.722497 4.811632 6.487974 36 H 5.977263 5.788442 4.312074 6.337265 6.423218 37 H 6.866089 4.695513 5.916393 5.335334 7.509513 38 H 3.744336 5.583943 5.055367 5.570197 3.224897 39 H 4.676444 7.180689 3.364805 7.310547 4.233841 40 H 4.580508 8.491043 2.155722 9.946754 5.813580 41 H 5.645346 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805479 4.890347 8.200912 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430388 44 H 3.125130 8.496506 5.740725 8.695974 1.076922 45 H 9.011420 2.729075 11.279738 2.155586 9.531861 46 H 7.465906 4.019538 8.764757 2.137951 7.245575 47 H 10.812152 5.065278 13.112438 3.397100 10.965722 48 H 9.583991 5.880747 11.042280 3.397311 9.067801 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485675 8.364496 33 H 5.684655 4.935868 6.782471 6.166426 6.994925 34 H 6.905700 6.393470 8.135131 7.703979 8.492336 35 H 6.155313 4.567259 7.079534 5.745956 6.908926 36 H 7.641653 6.262150 8.679878 7.488439 8.617477 37 H 6.510024 5.477928 7.585306 6.716370 7.679756 38 H 6.878416 5.241773 7.733333 6.315589 7.492525 39 H 8.692005 6.902667 9.568023 7.970178 9.251657 40 H 11.115095 10.188881 12.341807 11.511531 12.528668 41 H 11.112967 9.373985 12.033265 10.441317 11.732307 42 H 9.172726 8.566304 10.323555 9.787233 10.608075 43 H 2.918230 4.306194 4.251122 5.305741 5.287653 44 H 9.810038 8.420367 10.573008 9.292823 10.339623 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310424 3.326627 0.000000 34 H 9.860046 2.569548 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977991 2.481677 4.887658 4.824468 1.768631 38 H 8.661115 4.021567 2.530844 3.477143 3.441561 39 H 10.395786 4.260714 4.486807 4.652139 3.443779 40 H 13.880476 4.514213 6.118361 4.702369 6.481128 41 H 12.868364 5.748877 6.554733 6.208335 5.498377 42 H 11.904200 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589507 5.146983 5.893665 44 H 11.355660 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867992 6.893407 6.637278 46 H 4.588434 5.533688 4.471886 5.918505 3.687642 47 H 2.665328 8.940389 7.657958 8.959209 8.104044 48 H 2.666965 8.006616 6.670025 8.255206 5.947827 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588939 2.400735 0.000000 40 H 5.012716 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555218 5.339185 4.216685 43 H 6.831245 5.669368 6.558940 8.232593 9.327578 44 H 7.099285 8.264028 3.743432 4.593961 6.582531 45 H 7.975080 6.751383 7.385584 9.197413 11.158008 46 H 5.407587 4.834077 4.361614 5.890336 9.428253 47 H 9.673620 8.510773 8.750569 10.620948 13.245279 48 H 7.710645 7.101358 6.423454 7.945964 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497806 4.153381 9.283158 0.000000 45 H 11.556146 9.167822 2.260228 10.223819 0.000000 46 H 8.356574 8.027177 4.769050 7.688025 4.279919 47 H 13.081591 11.124408 4.703255 11.485170 2.451354 48 H 10.378814 10.227736 6.322891 9.316632 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466881581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068562315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003473 -0.000002086 2 9 0.000000209 -0.000003811 -0.000001330 3 9 0.000000366 -0.000000417 -0.000001574 4 8 -0.000000104 0.000001497 0.000000542 5 7 -0.000000674 -0.000001903 0.000002683 6 7 0.000000375 0.000000235 -0.000001270 7 7 -0.000001144 -0.000000245 0.000004054 8 7 -0.000001427 -0.000002379 0.000004838 9 7 -0.000000194 0.000005686 0.000001756 10 6 0.000000041 -0.000000361 -0.000000206 11 6 0.000000529 -0.000000704 -0.000002132 12 6 -0.000000405 -0.000001973 0.000001269 13 6 0.000000134 -0.000000396 -0.000000644 14 6 0.000000921 0.000001062 -0.000003456 15 6 0.000000367 -0.000001110 -0.000001782 16 6 0.000000280 -0.000002084 -0.000001132 17 6 0.000000133 0.000001314 -0.000000358 18 6 0.000000309 -0.000000562 -0.000001011 19 6 0.000000248 -0.000002164 -0.000001467 20 6 0.000000276 0.000001347 -0.000000688 21 6 -0.000000996 -0.000003323 0.000003546 22 6 0.000000292 -0.000002537 -0.000001498 23 6 0.000000316 -0.000000387 -0.000001311 24 6 0.000000122 0.000000732 -0.000000441 25 6 -0.000001218 -0.000000809 0.000005145 26 6 0.000000070 0.000000076 -0.000000407 27 6 0.000000077 0.000002702 0.000000093 28 6 -0.000000001 0.000001340 0.000000174 29 6 0.000000001 0.000003993 0.000000637 30 6 0.000000007 0.000003319 0.000000695 31 6 -0.000000284 0.000004572 0.000001353 32 1 0.000000636 -0.000002030 -0.000002782 33 1 -0.000000525 -0.000001727 0.000001719 34 1 -0.000000287 -0.000003475 0.000000621 35 1 0.000000803 0.000002358 -0.000002802 36 1 0.000000999 0.000001361 -0.000003683 37 1 0.000001267 0.000000756 -0.000004826 38 1 -0.000000413 0.000001485 0.000001880 39 1 0.000000062 0.000002646 0.000000083 40 1 0.000000345 -0.000003513 -0.000001893 41 1 0.000000233 0.000002671 -0.000000519 42 1 -0.000000931 -0.000004711 0.000002878 43 1 0.000000205 -0.000003511 -0.000001383 44 1 -0.000001599 0.000000347 0.000006246 45 1 0.000000154 -0.000001434 -0.000000800 46 1 0.000000122 0.000003222 -0.000000006 47 1 -0.000000040 0.000000810 0.000000241 48 1 -0.000000068 0.000005505 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000030 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= -1.41D-11 DEPred=-4.40D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00148 0.00233 0.00351 0.00374 0.00598 Eigenvalues --- 0.00768 0.00971 0.01395 0.01438 0.01584 Eigenvalues --- 0.01855 0.01922 0.01935 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02206 0.02222 0.02229 Eigenvalues --- 0.02239 0.02253 0.02255 0.02278 0.02279 Eigenvalues --- 0.02298 0.02316 0.02323 0.02331 0.02463 Eigenvalues --- 0.02512 0.02566 0.02672 0.03124 0.04060 Eigenvalues --- 0.04902 0.05224 0.05440 0.05571 0.05680 Eigenvalues --- 0.05787 0.06053 0.06328 0.06518 0.06895 Eigenvalues --- 0.07787 0.08110 0.08528 0.09228 0.12775 Eigenvalues --- 0.14849 0.15203 0.15710 0.15978 0.15993 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16020 Eigenvalues --- 0.16034 0.16117 0.16207 0.16905 0.17349 Eigenvalues --- 0.18699 0.19269 0.20531 0.22050 0.22239 Eigenvalues --- 0.22467 0.22789 0.23557 0.23922 0.24226 Eigenvalues --- 0.24697 0.24917 0.24934 0.25038 0.25123 Eigenvalues --- 0.25406 0.25593 0.25901 0.26272 0.27855 Eigenvalues --- 0.28892 0.29455 0.30265 0.31947 0.32611 Eigenvalues --- 0.33054 0.33649 0.33888 0.34548 0.34969 Eigenvalues --- 0.35011 0.35040 0.35288 0.35624 0.35883 Eigenvalues --- 0.35936 0.35963 0.36036 0.36091 0.36136 Eigenvalues --- 0.36154 0.36253 0.36465 0.36570 0.36667 Eigenvalues --- 0.38614 0.40406 0.41826 0.42499 0.42934 Eigenvalues --- 0.43940 0.44285 0.45197 0.45961 0.46615 Eigenvalues --- 0.47241 0.47619 0.47975 0.48297 0.48322 Eigenvalues --- 0.48786 0.49144 0.50239 0.52492 0.52919 Eigenvalues --- 0.53758 0.54806 0.55831 0.56705 0.60871 Eigenvalues --- 0.65932 0.66333 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.56294766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75770 0.24230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 -0.00000 0.00000 1.85360 D64 -1.27818 0.00000 0.00000 -0.00000 0.00000 -1.27817 D65 -2.27088 0.00000 0.00000 -0.00000 0.00000 -2.27088 D66 0.88052 0.00000 0.00000 -0.00000 0.00000 0.88053 D67 -0.17795 0.00000 0.00000 -0.00000 0.00000 -0.17794 D68 2.97346 0.00000 0.00000 -0.00000 0.00000 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00001 0.00000 0.00001 -3.03716 D90 0.10462 0.00000 0.00001 0.00000 0.00001 0.10463 D91 0.10999 0.00000 0.00001 0.00000 0.00001 0.11000 D92 -3.03141 0.00000 0.00001 0.00000 0.00001 -3.03140 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.962793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589738 2.604818 2 9 0 -3.553211 -0.922575 1.742786 3 9 0 -6.929472 -0.949140 -1.488809 4 8 0 -0.781924 0.296168 -1.225496 5 7 0 -2.162958 1.985911 0.796592 6 7 0 1.557648 -1.052119 0.242966 7 7 0 -1.952311 2.722397 -0.314897 8 7 0 -3.769999 3.465090 0.788663 9 7 0 8.637556 0.813715 -1.740340 10 6 0 -1.499928 -0.193393 -0.121943 11 6 0 -0.867510 -1.557393 0.270765 12 6 0 -1.362005 0.809635 1.042955 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773080 -2.484150 -0.937951 15 6 0 0.486262 -1.378414 0.890781 16 6 0 -3.928669 -0.756604 0.453168 17 6 0 -3.409644 -0.235982 -1.795242 18 6 0 2.649078 -0.943737 1.072461 19 6 0 -5.261913 -0.947327 0.151715 20 6 0 -4.738704 -0.418100 -2.151153 21 6 0 -3.256399 2.432417 1.429532 22 6 0 2.388544 -1.197900 2.391559 23 6 0 -5.642527 -0.770699 -1.166584 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940962 3.596731 -0.270632 26 6 0 5.117473 -0.564225 1.250492 27 6 0 4.009606 -0.218077 -0.859906 28 6 0 6.324767 -0.207231 0.682291 29 6 0 5.212683 0.139718 -1.438538 30 6 0 6.379295 0.147874 -0.669330 31 6 0 7.625295 0.515441 -1.260755 32 1 0 -1.527380 -1.994835 1.021252 33 1 0 -0.315923 1.101864 1.117525 34 1 0 -1.683424 0.381066 1.987338 35 1 0 -0.090134 -2.060887 -1.669897 36 1 0 -1.751066 -2.613712 -1.398582 37 1 0 -0.399897 -3.460450 -0.633884 38 1 0 -1.005498 1.237541 -1.313781 39 1 0 -2.679808 0.034310 -2.543598 40 1 0 -5.973247 -1.219417 0.915822 41 1 0 -5.075237 -0.290689 -3.168995 42 1 0 -3.627185 1.983683 2.335881 43 1 0 3.062511 -1.175396 3.230307 44 1 0 -3.059317 4.354092 -1.027043 45 1 0 5.093030 -0.845666 2.293869 46 1 0 3.100948 -0.226658 -1.443261 47 1 0 7.228196 -0.204250 1.274660 48 1 0 5.256828 0.414248 -2.482568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531204 4.239820 6.277935 0.000000 5 N 4.945551 3.359669 6.046258 2.975118 0.000000 6 N 2.557851 5.327957 8.662612 3.073736 4.835188 7 N 5.860534 4.481379 6.295266 2.843516 1.349886 8 N 7.010925 4.495437 5.886813 4.798698 2.184174 9 N 9.332348 12.796940 15.668543 9.447725 11.156216 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549326 2.879531 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165813 6.368740 2.795161 4.992178 15 C 1.744967 4.153438 7.799989 2.981803 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279797 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640447 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787718 3.382631 5.783001 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036585 5.778992 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608436 11.058021 5.102000 6.627953 25 C 6.977620 4.985261 6.169044 4.057946 2.083026 26 C 4.699344 8.692039 12.360454 6.455515 7.727477 27 C 4.960115 8.029105 10.981502 4.832893 6.760332 28 C 6.069808 9.960462 13.451354 7.375507 8.767235 29 C 6.275435 9.385637 12.190982 6.000431 7.924917 30 C 6.751811 10.277103 13.379023 7.184314 8.859876 31 C 8.175440 11.663968 14.630045 8.410151 10.109641 32 H 2.791835 2.402987 6.047849 3.294280 4.037422 33 H 3.250100 3.869023 7.398555 2.521121 2.072697 34 H 3.180975 2.292464 6.432268 3.337995 2.055081 35 H 4.379217 4.993503 6.931473 2.496352 5.172693 36 H 4.822952 3.996982 5.440113 3.071904 5.113216 37 H 3.908817 4.693907 7.047902 3.822059 5.900636 38 H 5.136291 4.527643 6.317094 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902916 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421270 42 H 5.646096 2.967080 5.842500 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066248 6.574372 44 H 7.932427 5.979891 6.581458 4.657537 3.120478 45 H 4.431104 8.664126 12.603964 6.942967 7.931521 46 H 4.882444 7.410333 10.056509 3.923960 6.133606 47 H 6.770411 10.815446 14.444071 8.406142 9.655006 48 H 7.094787 9.861921 12.302531 6.169334 8.262943 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006196 2.252428 0.000000 9 N 7.585508 10.854502 12.937274 0.000000 10 C 3.196770 2.956977 4.400787 10.315137 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553939 2.418860 3.593681 10.379690 1.543397 13 C 4.630221 3.287092 4.147060 11.736181 1.526371 14 C 2.979525 5.374654 6.881582 10.003990 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524844 16 C 5.498290 4.074231 4.237975 12.852524 2.558660 17 C 5.430871 3.614864 4.528174 12.092969 2.539440 18 C 1.375147 6.044674 7.792487 6.845608 4.382222 19 C 6.820977 4.963675 4.701163 14.137764 3.846536 20 C 6.765932 4.582416 4.965890 13.439139 3.828558 21 C 6.060113 2.197218 1.319437 12.415089 3.519537 22 C 2.308266 6.444893 7.889259 7.756889 4.737820 23 C 7.342244 5.152163 5.027053 14.379163 4.311112 24 C 2.445947 6.802155 8.711628 5.379324 5.490860 25 C 6.489459 1.320549 1.351569 11.998637 4.057552 26 C 3.731689 7.951992 9.769127 4.820246 6.768389 27 C 2.814969 6.669923 8.763889 4.822621 5.558791 28 C 4.861302 8.836691 10.742512 3.501494 7.865928 29 C 4.196094 7.698697 9.833977 3.503585 6.848615 30 C 5.051787 8.727511 10.776727 2.586531 7.905584 31 C 6.444746 9.873997 11.947940 1.159155 9.223287 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985760 2.712144 4.198051 9.402936 2.148450 34 H 3.949861 3.294604 3.911755 10.982048 2.193796 35 H 2.718795 5.308816 7.079714 9.189171 2.805569 36 H 4.010092 5.448754 6.768454 10.944748 2.747876 37 H 3.225044 6.382738 7.832263 10.058244 3.485085 38 H 3.773026 2.024603 4.126101 9.661784 1.926789 39 H 5.186646 3.566815 4.905378 11.372573 2.703401 40 H 7.562744 5.763722 5.178327 14.988808 4.705344 41 H 7.497761 5.193961 5.610043 13.831177 4.698599 42 H 6.362302 3.221417 2.146823 12.977221 3.912260 43 H 3.347241 7.273906 8.612720 7.729490 5.746109 44 H 7.221939 2.096436 2.142938 12.241727 4.891883 45 H 4.092401 8.317064 9.970033 5.620680 7.051858 46 H 2.430334 5.958654 8.112978 5.641334 4.786967 47 H 5.825667 9.765944 11.604334 3.480340 8.839161 48 H 4.823141 7.873882 10.074333 3.484221 7.183003 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377668 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811503 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368444 22 C 3.902421 4.462684 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510361 6.982247 5.285705 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626779 8.271414 6.570694 4.715974 27 C 5.182513 5.790620 6.990114 5.292945 4.101858 28 C 7.329470 7.762123 9.367883 7.628169 5.958462 29 C 6.539927 7.059258 8.253765 6.554741 5.483567 30 C 7.503859 7.955978 9.365205 7.626020 6.284214 31 C 8.875242 9.282520 10.661060 8.923814 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663723 6.461514 41 H 5.580453 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505675 43 H 4.934560 5.319888 7.125694 5.813689 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334630 6.780286 8.538397 6.894964 4.845078 46 H 4.522986 5.212785 6.146637 4.512173 3.689293 47 H 8.269175 8.652931 10.348889 8.608950 6.854174 48 H 6.998265 7.509633 8.502990 6.866319 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402218 4.188437 6.811796 4.132502 4.810819 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707616 1.466548 9.219148 9.076528 25 C 4.522276 4.151360 7.325865 5.119928 4.784047 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064142 7.477997 2.472177 9.355012 8.845352 28 C 10.270699 10.044787 3.768999 11.622409 11.422489 29 C 9.377967 8.637876 3.748474 10.650246 9.992451 30 C 10.408276 9.860951 4.259104 11.721404 11.230584 31 C 11.749456 11.073399 5.686460 13.046643 12.431121 32 H 2.760819 3.816951 4.306999 3.974934 4.781511 33 H 4.116698 4.454789 3.602464 5.440109 5.705746 34 H 2.947728 4.203391 4.621978 4.235532 5.205815 35 H 4.576343 3.790136 4.033837 5.595140 4.953742 36 H 3.408780 2.926058 5.315651 4.184054 3.783260 37 H 4.576538 4.561198 4.306009 5.529209 5.512100 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338364 4.694722 7.039709 4.004215 5.209368 43 H 7.534222 8.247875 2.209275 8.878389 9.507501 44 H 5.391290 4.667080 8.066021 5.860542 5.182449 45 H 9.207994 9.454522 2.733926 10.574687 10.798334 46 H 7.300192 6.520106 2.654665 8.544049 7.873875 47 H 11.200696 11.071989 4.642849 12.562484 12.449443 48 H 9.714051 8.717967 4.613319 10.928735 10.035601 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858207 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213025 8.084691 0.000000 26 C 8.895710 3.025002 11.030072 1.398391 9.195964 27 C 8.066069 3.762967 9.672803 1.398286 7.950496 28 C 9.966185 4.404188 12.122374 2.416914 10.061407 29 C 9.230798 4.943139 10.896715 2.417045 8.932909 30 C 10.122794 5.206366 12.067114 2.792794 9.945892 31 C 11.372057 6.610484 13.330346 4.220170 11.050813 32 H 4.770404 4.224608 4.818668 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619532 3.878423 34 H 2.644511 4.386051 5.191174 5.900071 4.125571 35 H 6.310426 4.835702 5.722497 4.811632 6.487974 36 H 5.977262 5.788442 4.312075 6.337265 6.423218 37 H 6.866088 4.695513 5.916393 5.335335 7.509512 38 H 3.744335 5.583945 5.055367 5.570195 3.224896 39 H 4.676444 7.180690 3.364805 7.310546 4.233842 40 H 4.580508 8.491043 2.155722 9.946753 5.813579 41 H 5.645346 9.351515 2.135856 9.737065 5.297894 42 H 1.077179 6.805480 4.890346 8.200910 3.141137 43 H 7.495848 1.076215 9.760847 2.939877 8.430390 44 H 3.125130 8.496508 5.740726 8.695971 1.076922 45 H 9.011429 2.729076 11.279740 2.155586 9.531872 46 H 7.465888 4.019537 8.764753 2.137951 7.245553 47 H 10.812157 5.065278 13.112439 3.397099 10.965727 48 H 9.583973 5.880747 11.042275 3.397311 9.067779 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111779 8.060188 7.485675 8.364496 33 H 5.684658 4.935857 6.782472 6.166414 6.994920 34 H 6.905702 6.393462 8.135131 7.703970 8.492332 35 H 6.155310 4.567264 7.079532 5.745960 6.908927 36 H 7.641651 6.262154 8.679876 7.488442 8.617479 37 H 6.510021 5.477936 7.585305 6.716378 7.679760 38 H 6.878418 5.241764 7.733334 6.315580 7.492520 39 H 8.692005 6.902664 9.568023 7.970174 9.251655 40 H 11.115096 10.188878 12.341807 11.511528 12.528666 41 H 11.112967 9.373982 12.033265 10.441314 11.732305 42 H 9.172729 8.566293 10.323556 9.787222 10.608069 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810041 8.420352 10.573009 9.292807 10.339615 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310418 3.326627 0.000000 34 H 9.860041 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221812 4.677294 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977994 2.481677 4.887658 4.824468 1.768631 38 H 8.661110 4.021567 2.530844 3.477143 3.441561 39 H 10.395783 4.260713 4.486808 4.652140 3.443779 40 H 13.880474 4.514213 6.118361 4.702369 6.481129 41 H 12.868362 5.748876 6.554733 6.208336 5.498377 42 H 11.904194 4.686794 3.636819 2.543240 6.701906 43 H 6.621749 5.159313 4.589508 5.146984 5.893664 44 H 11.355650 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838858 5.868001 6.893414 6.637273 46 H 4.588434 5.533688 4.471869 5.918493 3.687651 47 H 2.665327 8.940388 7.657961 8.959212 8.104041 48 H 2.666965 8.006617 6.670010 8.255195 5.947834 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030782 4.588938 2.400735 0.000000 40 H 5.012717 6.203713 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555218 5.339185 4.216684 43 H 6.831244 5.669367 6.558941 8.232594 9.327578 44 H 7.099285 8.264028 3.743431 4.593961 6.582530 45 H 7.975075 6.751376 7.385590 9.197415 11.158010 46 H 5.407593 4.834090 4.361599 5.890330 9.428248 47 H 9.673618 8.510769 8.750572 10.620949 13.245280 48 H 7.710651 7.101370 6.423441 7.945959 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390223 7.451967 0.000000 44 H 5.497807 4.153381 9.283160 0.000000 45 H 11.556147 9.167831 2.260231 10.223830 0.000000 46 H 8.356571 8.027161 4.769049 7.688002 4.279918 47 H 13.081591 11.124412 4.703256 11.485175 2.451355 48 H 10.378809 10.227720 6.322890 9.316608 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468282938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069963658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3155 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000003455 -0.000002066 2 9 0.000000206 -0.000003809 -0.000001358 3 9 0.000000395 -0.000000414 -0.000001574 4 8 -0.000000085 0.000001454 0.000000543 5 7 -0.000000786 -0.000001964 0.000002890 6 7 0.000000339 0.000000224 -0.000001256 7 7 -0.000001033 -0.000000274 0.000003960 8 7 -0.000001346 -0.000002520 0.000004899 9 7 -0.000000279 0.000005652 0.000001797 10 6 0.000000050 -0.000000376 -0.000000212 11 6 0.000000519 -0.000000713 -0.000002121 12 6 -0.000000394 -0.000001997 0.000001242 13 6 0.000000130 -0.000000400 -0.000000560 14 6 0.000000923 0.000001059 -0.000003446 15 6 0.000000429 -0.000001105 -0.000001818 16 6 0.000000213 -0.000002096 -0.000001140 17 6 0.000000131 0.000001322 -0.000000377 18 6 0.000000263 -0.000000555 -0.000001060 19 6 0.000000304 -0.000002155 -0.000001485 20 6 0.000000233 0.000001344 -0.000000696 21 6 -0.000001019 -0.000003227 0.000003458 22 6 0.000000280 -0.000002557 -0.000001464 23 6 0.000000294 -0.000000405 -0.000001248 24 6 0.000000128 0.000000741 -0.000000449 25 6 -0.000001369 -0.000000672 0.000005177 26 6 0.000000050 0.000000085 -0.000000380 27 6 0.000000055 0.000002684 0.000000086 28 6 -0.000000017 0.000001318 0.000000321 29 6 -0.000000133 0.000003958 0.000000570 30 6 -0.000000108 0.000003284 0.000000731 31 6 0.000000068 0.000004682 0.000001188 32 1 0.000000637 -0.000002023 -0.000002789 33 1 -0.000000501 -0.000001718 0.000001718 34 1 -0.000000287 -0.000003473 0.000000612 35 1 0.000000809 0.000002362 -0.000002808 36 1 0.000000993 0.000001360 -0.000003686 37 1 0.000001266 0.000000761 -0.000004827 38 1 -0.000000421 0.000001518 0.000001879 39 1 0.000000085 0.000002662 0.000000060 40 1 0.000000360 -0.000003512 -0.000001912 41 1 0.000000234 0.000002678 -0.000000533 42 1 -0.000000891 -0.000004684 0.000002805 43 1 0.000000220 -0.000003509 -0.000001367 44 1 -0.000001583 0.000000342 0.000006239 45 1 0.000000153 -0.000001403 -0.000000789 46 1 0.000000132 0.000003198 -0.000000008 47 1 -0.000000003 0.000000843 0.000000255 48 1 -0.000000044 0.000005487 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000025 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= 3.50D-11 DEPred=-3.96D-12 R=-8.84D+00 Trust test=-8.84D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00134 0.00242 0.00316 0.00384 0.00612 Eigenvalues --- 0.00764 0.00955 0.01398 0.01438 0.01591 Eigenvalues --- 0.01854 0.01924 0.01933 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02223 0.02229 Eigenvalues --- 0.02239 0.02252 0.02255 0.02275 0.02283 Eigenvalues --- 0.02298 0.02316 0.02323 0.02331 0.02463 Eigenvalues --- 0.02510 0.02566 0.02671 0.03157 0.04111 Eigenvalues --- 0.04905 0.05198 0.05450 0.05569 0.05679 Eigenvalues --- 0.05788 0.06046 0.06314 0.06670 0.06895 Eigenvalues --- 0.07799 0.08264 0.08534 0.09200 0.12962 Eigenvalues --- 0.14778 0.15398 0.15717 0.15978 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16020 Eigenvalues --- 0.16034 0.16113 0.16218 0.16943 0.17314 Eigenvalues --- 0.18774 0.19140 0.20464 0.22104 0.22423 Eigenvalues --- 0.22548 0.22786 0.23560 0.23931 0.24232 Eigenvalues --- 0.24686 0.24878 0.24939 0.25048 0.25128 Eigenvalues --- 0.25392 0.25547 0.25903 0.26272 0.27703 Eigenvalues --- 0.29024 0.29481 0.30260 0.31958 0.32652 Eigenvalues --- 0.32986 0.33611 0.33976 0.34549 0.34969 Eigenvalues --- 0.35010 0.35039 0.35291 0.35672 0.35890 Eigenvalues --- 0.35937 0.35969 0.36042 0.36119 0.36144 Eigenvalues --- 0.36155 0.36246 0.36460 0.36577 0.36655 Eigenvalues --- 0.38608 0.40290 0.41852 0.42454 0.42938 Eigenvalues --- 0.43925 0.44638 0.45212 0.45927 0.46694 Eigenvalues --- 0.47242 0.47616 0.47943 0.48308 0.48331 Eigenvalues --- 0.48734 0.49127 0.50223 0.52553 0.52920 Eigenvalues --- 0.53793 0.54753 0.55918 0.56940 0.60950 Eigenvalues --- 0.65829 0.66343 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.90950784D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34045592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 0.00000 -0.00005 -0.00005 -3.03721 D90 0.10463 -0.00000 0.00000 -0.00005 -0.00005 0.10458 D91 0.11000 -0.00000 0.00000 -0.00005 -0.00005 0.10994 D92 -3.03140 -0.00000 0.00000 -0.00005 -0.00005 -3.03145 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.527928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589713 2.604814 2 9 0 -3.553215 -0.922603 1.742777 3 9 0 -6.929466 -0.949144 -1.488830 4 8 0 -0.781925 0.296192 -1.225483 5 7 0 -2.162978 1.985908 0.796615 6 7 0 1.557654 -1.052114 0.242960 7 7 0 -1.952329 2.722407 -0.314865 8 7 0 -3.770027 3.465079 0.788693 9 7 0 8.637577 0.813659 -1.740353 10 6 0 -1.499931 -0.193384 -0.121937 11 6 0 -0.867506 -1.557384 0.270759 12 6 0 -1.362020 0.809633 1.042971 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773073 -2.484130 -0.937964 15 6 0 0.486266 -1.378403 0.890775 16 6 0 -3.928670 -0.756618 0.453159 17 6 0 -3.409642 -0.235962 -1.795242 18 6 0 2.649083 -0.943726 1.072456 19 6 0 -5.261912 -0.947345 0.151700 20 6 0 -4.738700 -0.418082 -2.151159 21 6 0 -3.256425 2.432401 1.429553 22 6 0 2.388545 -1.197879 2.391555 23 6 0 -5.642523 -0.770701 -1.166598 24 6 0 3.943397 -0.573155 0.490916 25 6 0 -2.940984 3.596735 -0.270596 26 6 0 5.117469 -0.564163 1.250503 27 6 0 4.009628 -0.218149 -0.859930 28 6 0 6.324765 -0.207184 0.682300 29 6 0 5.212708 0.139631 -1.438564 30 6 0 6.379309 0.147847 -0.669340 31 6 0 7.625312 0.515399 -1.260767 32 1 0 -1.527373 -1.994836 1.021243 33 1 0 -0.315940 1.101869 1.117549 34 1 0 -1.683441 0.381054 1.987348 35 1 0 -0.090130 -2.060858 -1.669909 36 1 0 -1.751059 -2.613694 -1.398595 37 1 0 -0.399883 -3.460431 -0.633905 38 1 0 -1.005502 1.237566 -1.313758 39 1 0 -2.679805 0.034345 -2.543593 40 1 0 -5.973246 -1.219449 0.915801 41 1 0 -5.075231 -0.290659 -3.169001 42 1 0 -3.627214 1.983655 2.335896 43 1 0 3.062511 -1.175374 3.230305 44 1 0 -3.059339 4.354104 -1.026999 45 1 0 5.093014 -0.845542 2.293897 46 1 0 3.100979 -0.226774 -1.443299 47 1 0 7.228186 -0.204155 1.274683 48 1 0 5.256864 0.414103 -2.482609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531191 4.239820 6.277936 0.000000 5 N 4.945534 3.359675 6.046255 2.975118 0.000000 6 N 2.557851 5.327964 8.662615 3.073740 4.835205 7 N 5.860514 4.481386 6.295266 2.843516 1.349886 8 N 7.010909 4.495446 5.886810 4.798698 2.184174 9 N 9.332349 12.796961 15.668553 9.447744 11.156270 10 C 3.792621 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383654 3.809159 12 C 3.549310 2.879532 6.363943 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824838 14 C 3.953269 4.165805 6.368737 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204050 1.353378 3.579548 3.718636 3.279798 17 C 6.195069 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238451 9.915080 4.311581 5.640459 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593788 21 C 5.787704 3.382638 5.782996 4.211384 1.339997 22 C 1.711771 5.983411 10.096761 5.036575 5.778987 23 C 7.455130 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608447 11.058025 5.102006 6.627977 25 C 6.977601 4.985269 6.169044 4.057947 2.083026 26 C 4.699343 8.692041 12.360453 6.455507 7.727470 27 C 4.960117 8.029130 10.981513 4.832924 6.760405 28 C 6.069807 9.960469 13.451355 7.375505 8.767241 29 C 6.275437 9.385664 12.190995 6.000462 7.924993 30 C 6.751812 10.277121 13.379030 7.184329 8.859920 31 C 8.175442 11.663987 14.630054 8.410169 10.109691 32 H 2.791836 2.402984 6.047855 3.294280 4.037421 33 H 3.250077 3.869024 7.398553 2.521122 2.072697 34 H 3.180964 2.292464 6.432264 3.337996 2.055081 35 H 4.379224 4.993496 6.931465 2.496353 5.172693 36 H 4.822957 3.996970 5.440108 3.071909 5.113215 37 H 3.908830 4.693900 7.047901 3.822059 5.900636 38 H 5.136272 4.527646 6.317096 0.971578 2.520604 39 H 6.388340 4.477896 4.487694 2.325495 3.902909 40 H 6.928410 2.574598 2.601859 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421263 42 H 5.646085 2.967087 5.842492 4.860722 2.124471 43 H 2.444568 6.785608 11.052648 6.066238 6.574366 44 H 7.932407 5.979900 6.581460 4.657538 3.120478 45 H 4.431102 8.664119 12.603959 6.942946 7.931481 46 H 4.882448 7.410368 10.056527 3.924014 6.133712 47 H 6.770410 10.815447 14.444069 8.406132 9.654993 48 H 7.094789 9.861955 12.302548 6.169380 8.263047 6 7 8 9 10 6 N 0.000000 7 N 5.184414 0.000000 8 N 7.006214 2.252428 0.000000 9 N 7.585509 10.854558 12.937339 0.000000 10 C 3.196778 2.956978 4.400788 10.315157 0.000000 11 C 2.477391 4.453808 5.823918 10.000650 1.553921 12 C 3.553957 2.418860 3.593682 10.379732 1.543397 13 C 4.630226 3.287093 4.147060 11.736197 1.526371 14 C 2.979520 5.374656 6.881582 10.003977 2.538059 15 C 1.293832 4.921072 6.448703 8.841484 2.524844 16 C 5.498295 4.074236 4.237980 12.852541 2.558660 17 C 5.430874 3.614861 4.528168 12.092981 2.539440 18 C 1.375147 6.044681 7.792500 6.845609 4.382226 19 C 6.820981 4.963679 4.701167 14.137779 3.846536 20 C 6.765934 4.582413 4.965884 13.439149 3.828558 21 C 6.060132 2.197218 1.319437 12.415148 3.519537 22 C 2.308266 6.444884 7.889255 7.756890 4.737816 23 C 7.342247 5.152163 5.027050 14.379174 4.311112 24 C 2.445947 6.802176 8.711654 5.379325 5.490869 25 C 6.489474 1.320549 1.351569 11.998699 4.057553 26 C 3.731692 7.951978 9.769117 4.820246 6.768386 27 C 2.814967 6.669999 8.763969 4.822622 5.558820 28 C 4.861304 8.836692 10.742517 3.501495 7.865930 29 C 4.196094 7.698778 9.834064 3.503586 6.848645 30 C 5.051788 8.727554 10.776777 2.586532 7.905600 31 C 6.444748 9.874048 11.947998 1.159155 9.223306 32 H 3.318409 4.921194 5.907135 10.901388 2.133739 33 H 2.985783 2.712143 4.198050 9.402985 2.148451 34 H 3.949880 3.294604 3.911755 10.982090 2.193796 35 H 2.718791 5.308818 7.079714 9.189161 2.805569 36 H 4.010089 5.448757 6.768452 10.944738 2.747876 37 H 3.225033 6.382739 7.832263 10.058218 3.485085 38 H 3.773032 2.024604 4.126102 9.661813 1.926789 39 H 5.186649 3.566809 4.905369 11.372584 2.703402 40 H 7.562749 5.763726 5.178333 14.988823 4.705343 41 H 7.497763 5.193956 5.610033 13.831184 4.698599 42 H 6.362321 3.221417 2.146823 12.977280 3.912260 43 H 3.347241 7.273894 8.612715 7.729492 5.746104 44 H 7.221953 2.096436 2.142938 12.241792 4.891885 45 H 4.092406 8.317015 9.969984 5.620680 7.051843 46 H 2.430331 5.958771 8.113094 5.641334 4.787013 47 H 5.825669 9.765924 11.604316 3.480340 8.839157 48 H 4.823140 7.873997 10.074454 3.484222 7.183042 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658646 4.377680 5.854529 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811506 20 C 4.706362 4.807465 2.431242 4.633206 6.121752 21 C 4.792507 2.524201 3.430302 5.995369 5.368449 22 C 3.902421 4.462681 6.132464 4.768225 2.429731 23 C 5.048332 5.069750 2.784765 5.167172 6.493392 24 C 4.915482 5.510383 6.982253 5.285699 3.572124 25 C 5.581875 3.462156 4.001744 6.490158 6.151978 26 C 6.145430 6.626776 8.271412 6.570703 4.715976 27 C 5.182513 5.790679 6.990135 5.292918 4.101858 28 C 7.329472 7.762130 9.367884 7.628175 5.958464 29 C 6.539927 7.059318 8.253788 6.554716 5.483567 30 C 7.503861 7.956013 9.365218 7.626010 6.284215 31 C 8.875244 9.282560 10.661074 8.923802 7.692958 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714769 1.085744 2.893503 4.194699 3.000965 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686499 3.747835 3.732108 39 H 3.706563 3.898855 2.123257 3.543500 4.880036 40 H 5.157409 5.039519 3.415613 5.663715 6.461516 41 H 5.580457 5.721826 3.413911 5.319531 6.971027 42 H 4.941634 2.860260 3.751074 6.231002 5.505682 43 H 4.934560 5.319883 7.125692 5.813692 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007911 45 H 6.334635 6.780257 8.538386 6.894989 4.845082 46 H 4.522985 5.212872 6.146670 4.512128 3.689292 47 H 8.269178 8.652924 10.348885 8.608962 6.854176 48 H 6.998264 7.509712 8.503021 6.866282 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402220 4.188430 6.811811 4.132502 4.810811 22 C 6.622635 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874296 7.707620 1.466548 9.219155 9.076531 25 C 4.522281 4.151356 7.325873 5.119933 4.784043 26 C 9.083250 9.060678 2.503737 10.444412 10.427689 27 C 8.064163 7.478013 2.472178 9.355029 8.845365 28 C 10.270702 10.044786 3.769000 11.622413 11.422488 29 C 9.377989 8.637894 3.748475 10.650264 9.992465 30 C 10.408290 9.860960 4.259105 11.721416 11.230592 31 C 11.749471 11.073410 5.686461 13.046656 12.431130 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116698 4.454788 3.602478 5.440109 5.705744 34 H 2.947726 4.203388 4.621994 4.235529 5.205811 35 H 4.576336 3.790133 4.033837 5.595132 4.953737 36 H 3.408771 2.926062 5.315650 4.184044 3.783261 37 H 4.576533 4.561201 4.306004 5.529205 5.512103 38 H 3.955209 2.860594 4.879348 5.003842 4.168834 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694715 7.039726 4.004213 5.209358 43 H 7.534223 8.247871 2.209275 8.878392 9.507499 44 H 5.391297 4.667078 8.066027 5.860548 5.182446 45 H 9.207986 9.454512 2.733927 10.574681 10.798326 46 H 7.300223 6.520133 2.654666 8.544074 7.873896 47 H 11.200694 11.071984 4.642849 12.562483 12.449438 48 H 9.714081 8.717992 4.613319 10.928759 10.035621 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763752 8.794373 0.000000 24 C 7.858234 2.533826 9.730172 0.000000 25 C 2.084631 7.647173 5.213026 8.084714 0.000000 26 C 8.895704 3.024999 11.030071 1.398391 9.195949 27 C 8.066143 3.762969 9.672816 1.398285 7.950576 28 C 9.966193 4.404187 12.122375 2.416914 10.061408 29 C 9.230878 4.943141 10.896730 2.417045 8.932996 30 C 10.122841 5.206367 12.067123 2.792795 9.945939 31 C 11.372112 6.610485 13.330356 4.220171 11.050869 32 H 4.770405 4.224607 4.818674 5.677301 5.910399 33 H 3.242547 3.771759 6.090676 4.619560 3.878423 34 H 2.644511 4.386055 5.191170 5.900096 4.125571 35 H 6.310425 4.835706 5.722490 4.811629 6.487974 36 H 5.977259 5.788444 4.312070 6.337261 6.423219 37 H 6.866088 4.695518 5.916391 5.335323 7.509513 38 H 3.744335 5.583932 5.055370 5.570203 3.224897 39 H 4.676436 7.180685 3.364805 7.310548 4.233835 40 H 4.580510 8.491046 2.155722 9.946760 5.813586 41 H 5.645336 9.351513 2.135856 9.737066 5.297887 42 H 1.077179 6.805484 4.890339 8.200938 3.141137 43 H 7.495845 1.076215 9.760848 2.939877 8.430379 44 H 3.125130 8.496497 5.740728 8.695991 1.076922 45 H 9.011389 2.729071 11.279733 2.155586 9.531819 46 H 7.465995 4.019541 8.764774 2.137951 7.245673 47 H 10.812145 5.065275 13.112436 3.397100 10.965704 48 H 9.584082 5.880750 11.042296 3.397311 9.067903 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060190 7.485673 8.364495 33 H 5.684652 4.935930 6.782480 6.166488 6.994962 34 H 6.905704 6.393518 8.135142 7.704027 8.492368 35 H 6.155322 4.567238 7.079540 5.745935 6.908919 36 H 7.641660 6.262133 8.679882 7.488421 8.617471 37 H 6.510034 5.477889 7.585309 6.716331 7.679738 38 H 6.878403 5.241811 7.733328 6.315629 7.492543 39 H 8.692000 6.902680 9.568020 7.970191 9.251663 40 H 11.115097 10.188896 12.341811 11.511547 12.528679 41 H 11.112963 9.373992 12.033263 10.441325 11.732310 42 H 9.172728 8.566364 10.323568 9.787298 10.608117 43 H 2.918226 4.306197 4.251120 5.305744 5.287655 44 H 9.810023 8.420433 10.573007 9.292897 10.339662 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310465 3.326623 0.000000 34 H 9.860081 2.569546 1.773748 0.000000 35 H 8.144480 3.051610 4.221819 4.677296 0.000000 36 H 9.885674 2.507716 4.711258 4.520807 1.771418 37 H 8.977970 2.481677 4.887660 4.824469 1.768631 38 H 8.661137 4.021567 2.530843 3.477142 3.441562 39 H 10.395793 4.260720 4.486806 4.652137 3.443779 40 H 13.880488 4.514214 6.118360 4.702367 6.481120 41 H 12.868368 5.748884 6.554731 6.208331 5.498374 42 H 11.904248 4.686794 3.636819 2.543240 6.701905 43 H 6.621751 5.159313 4.589499 5.146987 5.893668 44 H 11.355707 6.844798 4.764699 5.173443 7.097977 45 H 4.571688 6.838863 5.867963 6.893392 6.637299 46 H 4.588434 5.533684 4.471977 5.918570 3.687601 47 H 2.665328 8.940390 7.657952 8.959210 8.104056 48 H 2.666965 8.006612 6.670106 8.255268 5.947795 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030793 4.588945 2.400735 0.000000 40 H 5.012705 6.203706 5.973805 4.938234 0.000000 41 H 4.425037 6.191369 4.726531 2.496964 4.284237 42 H 6.213051 6.990956 4.555217 5.339177 4.216683 43 H 6.831247 5.669373 6.558927 8.232589 9.327582 44 H 7.099288 8.264030 3.743433 4.593955 6.582539 45 H 7.975098 6.751414 7.385554 9.197403 11.158005 46 H 5.407556 4.834014 4.361681 5.890357 9.428273 47 H 9.673630 8.510786 8.750554 10.620942 13.245279 48 H 7.710618 7.101304 6.423514 7.945984 11.846226 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.390221 7.451970 0.000000 44 H 5.497801 4.153381 9.283147 0.000000 45 H 11.556139 9.167796 2.260219 10.223773 0.000000 46 H 8.356587 8.027260 4.769056 7.688125 4.279919 47 H 13.081586 11.124405 4.703251 11.485149 2.451353 48 H 10.378826 10.227821 6.322895 9.316740 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459374894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061055673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2798 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000003504 -0.000002121 2 9 0.000000202 -0.000003824 -0.000001386 3 9 0.000000488 -0.000000409 -0.000001532 4 8 -0.000000029 0.000001494 0.000000535 5 7 -0.000000761 -0.000001946 0.000002899 6 7 0.000000365 0.000000213 -0.000001294 7 7 -0.000000965 -0.000000378 0.000003914 8 7 -0.000001338 -0.000002657 0.000004953 9 7 -0.000000273 0.000005684 0.000001778 10 6 0.000000001 -0.000000356 -0.000000210 11 6 0.000000517 -0.000000719 -0.000002147 12 6 -0.000000418 -0.000001918 0.000001269 13 6 0.000000136 -0.000000374 -0.000000582 14 6 0.000000918 0.000001026 -0.000003459 15 6 0.000000453 -0.000001053 -0.000001715 16 6 0.000000084 -0.000002125 -0.000001112 17 6 0.000000164 0.000001280 -0.000000367 18 6 0.000000105 -0.000000609 -0.000001125 19 6 0.000000458 -0.000002130 -0.000001423 20 6 0.000000198 0.000001317 -0.000000661 21 6 -0.000001036 -0.000003191 0.000003527 22 6 0.000000303 -0.000002526 -0.000001355 23 6 0.000000164 -0.000000401 -0.000001356 24 6 0.000000237 0.000000755 -0.000000450 25 6 -0.000001394 -0.000000599 0.000005190 26 6 0.000000148 0.000000083 -0.000000387 27 6 0.000000103 0.000002748 -0.000000042 28 6 -0.000000007 0.000001337 0.000000145 29 6 0.000000016 0.000003988 0.000000725 30 6 -0.000000057 0.000003322 0.000000660 31 6 -0.000000210 0.000004560 0.000001360 32 1 0.000000588 -0.000002027 -0.000002767 33 1 -0.000000507 -0.000001716 0.000001708 34 1 -0.000000261 -0.000003483 0.000000576 35 1 0.000000819 0.000002380 -0.000002809 36 1 0.000001009 0.000001367 -0.000003668 37 1 0.000001266 0.000000770 -0.000004826 38 1 -0.000000463 0.000001495 0.000001871 39 1 0.000000101 0.000002665 0.000000073 40 1 0.000000342 -0.000003500 -0.000001934 41 1 0.000000227 0.000002674 -0.000000541 42 1 -0.000000879 -0.000004650 0.000002756 43 1 0.000000237 -0.000003499 -0.000001373 44 1 -0.000001572 0.000000353 0.000006204 45 1 0.000000137 -0.000001452 -0.000000790 46 1 0.000000104 0.000003213 0.000000022 47 1 -0.000000030 0.000000819 0.000000225 48 1 -0.000000055 0.000005500 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000035 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= -7.46D-11 DEPred=-9.53D-12 R= 7.83D+00 Trust test= 7.83D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00153 0.00232 0.00341 0.00376 0.00605 Eigenvalues --- 0.00762 0.00962 0.01398 0.01438 0.01589 Eigenvalues --- 0.01855 0.01925 0.01933 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02222 0.02229 Eigenvalues --- 0.02239 0.02252 0.02255 0.02277 0.02281 Eigenvalues --- 0.02298 0.02316 0.02323 0.02331 0.02462 Eigenvalues --- 0.02513 0.02571 0.02669 0.03143 0.04094 Eigenvalues --- 0.04910 0.05218 0.05449 0.05570 0.05681 Eigenvalues --- 0.05787 0.06049 0.06330 0.06614 0.06905 Eigenvalues --- 0.07813 0.08205 0.08534 0.09225 0.12918 Eigenvalues --- 0.14813 0.15345 0.15706 0.15978 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16021 Eigenvalues --- 0.16035 0.16119 0.16213 0.16915 0.17339 Eigenvalues --- 0.18752 0.19231 0.20446 0.22099 0.22401 Eigenvalues --- 0.22487 0.22803 0.23560 0.23938 0.24222 Eigenvalues --- 0.24689 0.24894 0.24940 0.25048 0.25125 Eigenvalues --- 0.25396 0.25584 0.25903 0.26273 0.27796 Eigenvalues --- 0.28955 0.29458 0.30260 0.31959 0.32637 Eigenvalues --- 0.33030 0.33630 0.33910 0.34540 0.34969 Eigenvalues --- 0.35009 0.35042 0.35287 0.35651 0.35892 Eigenvalues --- 0.35937 0.35974 0.36043 0.36118 0.36139 Eigenvalues --- 0.36158 0.36252 0.36462 0.36574 0.36653 Eigenvalues --- 0.38585 0.40379 0.41844 0.42444 0.42934 Eigenvalues --- 0.43890 0.44458 0.45205 0.45938 0.46686 Eigenvalues --- 0.47244 0.47560 0.47985 0.48308 0.48323 Eigenvalues --- 0.48761 0.49126 0.50274 0.52641 0.52924 Eigenvalues --- 0.53790 0.54797 0.55905 0.56833 0.60920 Eigenvalues --- 0.65872 0.66353 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.60720749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52691362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 -0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00003 0.00003 -2.27087 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00003 0.00003 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00000 0.00007 0.00007 -3.03714 D90 0.10458 0.00000 0.00000 0.00007 0.00007 0.10465 D91 0.10994 0.00000 0.00000 0.00007 0.00007 0.11002 D92 -3.03145 0.00000 0.00000 0.00007 0.00007 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.259955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589751 2.604818 2 9 0 -3.553208 -0.922564 1.742792 3 9 0 -6.929476 -0.949137 -1.488795 4 8 0 -0.781925 0.296157 -1.225503 5 7 0 -2.162947 1.985914 0.796581 6 7 0 1.557645 -1.052121 0.242968 7 7 0 -1.952298 2.722394 -0.314911 8 7 0 -3.769988 3.465093 0.788644 9 7 0 8.637547 0.813742 -1.740331 10 6 0 -1.499927 -0.193398 -0.121946 11 6 0 -0.867512 -1.557398 0.270766 12 6 0 -1.361997 0.809635 1.042947 13 6 0 -2.968106 -0.399167 -0.485149 14 6 0 -0.773083 -2.484157 -0.937947 15 6 0 0.486260 -1.378420 0.890782 16 6 0 -3.928668 -0.756599 0.453174 17 6 0 -3.409647 -0.235990 -1.795239 18 6 0 2.649076 -0.943743 1.072463 19 6 0 -5.261914 -0.947320 0.151726 20 6 0 -4.738709 -0.418106 -2.151146 21 6 0 -3.256388 2.432422 1.429517 22 6 0 2.388543 -1.197913 2.391559 23 6 0 -5.642530 -0.770698 -1.166573 24 6 0 3.943387 -0.573156 0.490925 25 6 0 -2.940948 3.596730 -0.270650 26 6 0 5.117474 -0.564249 1.250488 27 6 0 4.009597 -0.218048 -0.859896 28 6 0 6.324766 -0.207248 0.682289 29 6 0 5.212673 0.139754 -1.438526 30 6 0 6.379289 0.147887 -0.669325 31 6 0 7.625287 0.515462 -1.260748 32 1 0 -1.527384 -1.994837 1.021253 33 1 0 -0.315914 1.101862 1.117512 34 1 0 -1.683413 0.381072 1.987333 35 1 0 -0.090134 -2.060899 -1.669894 36 1 0 -1.751069 -2.613717 -1.398581 37 1 0 -0.399904 -3.460459 -0.633878 38 1 0 -1.005494 1.237531 -1.313791 39 1 0 -2.679813 0.034297 -2.543599 40 1 0 -5.973246 -1.219404 0.915835 41 1 0 -5.075244 -0.290699 -3.168989 42 1 0 -3.627176 1.983691 2.335868 43 1 0 3.062511 -1.175411 3.230308 44 1 0 -3.059302 4.354088 -1.027064 45 1 0 5.093034 -0.845715 2.293859 46 1 0 3.100936 -0.226612 -1.443246 47 1 0 7.228199 -0.204286 1.274653 48 1 0 5.256813 0.414307 -2.482550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531212 4.239820 6.277935 0.000000 5 N 4.945560 3.359670 6.046261 2.975118 0.000000 6 N 2.557852 5.327952 8.662611 3.073735 4.835178 7 N 5.860543 4.481381 6.295272 2.843516 1.349886 8 N 7.010934 4.495434 5.886809 4.798694 2.184174 9 N 9.332348 12.796930 15.668542 9.447719 11.156190 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549335 2.879531 6.363947 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953259 4.165817 6.368743 2.795159 4.992178 15 C 1.744968 4.153435 7.799988 2.981805 4.283213 16 C 5.204051 1.353378 3.579548 3.718635 3.279798 17 C 6.195074 3.606891 3.604398 2.740931 3.634371 18 C 2.534874 6.238438 9.915076 4.311585 5.640440 19 C 6.511870 2.334905 2.339247 4.849051 4.315472 20 C 7.345990 4.101542 2.349503 4.125909 4.593795 21 C 5.787726 3.382628 5.782997 4.211381 1.339997 22 C 1.711771 5.983403 10.096758 5.036591 5.778993 23 C 7.455128 3.585072 1.338617 4.976659 4.853904 24 C 3.973641 7.608429 11.058020 5.102000 6.627939 25 C 6.977629 4.985261 6.169047 4.057944 2.083026 26 C 4.699344 8.692035 12.360454 6.455520 7.727476 27 C 4.960114 8.029094 10.981499 4.832883 6.760300 28 C 6.069808 9.960457 13.451355 7.375510 8.767228 29 C 6.275435 9.385625 12.190980 6.000420 7.924883 30 C 6.751811 10.277094 13.379022 7.184309 8.859854 31 C 8.175440 11.663958 14.630044 8.410146 10.109617 32 H 2.791835 2.402987 6.047845 3.294279 4.037424 33 H 3.250112 3.869024 7.398556 2.521120 2.072697 34 H 3.180980 2.292465 6.432270 3.337995 2.055081 35 H 4.379214 4.993507 6.931480 2.496351 5.172692 36 H 4.822950 3.996990 5.440117 3.071898 5.113216 37 H 3.908811 4.693910 7.047903 3.822057 5.900636 38 H 5.136299 4.527643 6.317096 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325494 3.902917 40 H 6.928406 2.574599 2.601858 5.816534 4.980629 41 H 8.294219 5.180873 2.587425 4.749119 5.421272 42 H 5.646103 2.967074 5.842491 4.860719 2.124471 43 H 2.444569 6.785600 11.052644 6.066255 6.574375 44 H 7.932436 5.979892 6.581462 4.657535 3.120478 45 H 4.431104 8.664126 12.603965 6.942977 7.931533 46 H 4.882443 7.410319 10.056505 3.923940 6.133560 47 H 6.770412 10.815443 14.444072 8.406147 9.655006 48 H 7.094786 9.861907 12.302527 6.169318 8.262898 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006187 2.252428 0.000000 9 N 7.585508 10.854473 12.937244 0.000000 10 C 3.196767 2.956978 4.400784 10.315129 0.000000 11 C 2.477391 4.453808 5.823914 10.000648 1.553921 12 C 3.553929 2.418859 3.593681 10.379670 1.543397 13 C 4.630219 3.287095 4.147055 11.736175 1.526371 14 C 2.979528 5.374654 6.881579 10.003995 2.538059 15 C 1.293832 4.921071 6.448697 8.841482 2.524844 16 C 5.498287 4.074235 4.237971 12.852517 2.558660 17 C 5.430870 3.614869 4.528168 12.092967 2.539440 18 C 1.375147 6.044667 7.792481 6.845608 4.382221 19 C 6.820974 4.963680 4.701159 14.137759 3.846536 20 C 6.765932 4.582422 4.965885 13.439138 3.828558 21 C 6.060103 2.197218 1.319437 12.415062 3.519534 22 C 2.308266 6.444896 7.889262 7.756889 4.737822 23 C 7.342243 5.152169 5.027048 14.379161 4.311112 24 C 2.445947 6.802141 8.711616 5.379324 5.490856 25 C 6.489450 1.320549 1.351569 11.998605 4.057551 26 C 3.731689 7.951992 9.769129 4.820246 6.768390 27 C 2.814969 6.669887 8.763855 4.822622 5.558780 28 C 4.861302 8.836685 10.742507 3.501494 7.865927 29 C 4.196095 7.698658 9.833939 3.503585 6.848603 30 C 5.051786 8.727487 10.776704 2.586532 7.905577 31 C 6.444746 9.873970 11.947913 1.159155 9.223280 32 H 3.318410 4.921195 5.907132 10.901389 2.133739 33 H 2.985748 2.712141 4.198052 9.402911 2.148450 34 H 3.949850 3.294604 3.911756 10.982027 2.193796 35 H 2.718795 5.308816 7.079711 9.189175 2.805570 36 H 4.010094 5.448754 6.768450 10.944752 2.747875 37 H 3.225050 6.382738 7.832260 10.058258 3.485085 38 H 3.773021 2.024603 4.126098 9.661769 1.926789 39 H 5.186647 3.566819 4.905373 11.372572 2.703401 40 H 7.562742 5.763726 5.178324 14.988802 4.705344 41 H 7.497762 5.193967 5.610038 13.831179 4.698599 42 H 6.362291 3.221417 2.146823 12.977196 3.912256 43 H 3.347241 7.273910 8.612725 7.729489 5.746111 44 H 7.221930 2.096436 2.142938 12.241694 4.891882 45 H 4.092400 8.317078 9.970050 5.620681 7.051863 46 H 2.430336 5.958603 8.112929 5.641334 4.786949 47 H 5.825666 9.765945 11.604338 3.480340 8.839163 48 H 4.823142 7.873830 10.074281 3.484221 7.182987 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857123 4.479928 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438145 4.369270 2.442874 4.868147 5.811502 20 C 4.706358 4.807469 2.431242 4.633207 6.121751 21 C 4.792504 2.524201 3.430299 5.995368 5.368442 22 C 3.902421 4.462685 6.132466 4.768220 2.429731 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510349 6.982244 5.285707 3.572123 25 C 5.581873 3.462155 4.001742 6.490155 6.151975 26 C 6.145426 6.626777 8.271415 6.570690 4.715974 27 C 5.182513 5.790593 6.990106 5.292955 4.101858 28 C 7.329469 7.762117 9.367882 7.628168 5.958462 29 C 6.539927 7.059230 8.253757 6.554751 5.483567 30 C 7.503859 7.955960 9.365201 7.626025 6.284214 31 C 8.875242 9.282501 10.661055 8.923819 7.692957 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616618 34 H 2.714768 1.085744 2.893506 4.194700 3.000953 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421653 2.686498 3.747831 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880037 40 H 5.157410 5.039521 3.415613 5.663727 6.461512 41 H 5.580452 5.721830 3.413911 5.319529 6.971026 42 H 4.941629 2.860260 3.751069 6.231001 5.505671 43 H 4.934560 5.319890 7.125694 5.813686 3.485923 44 H 6.436923 4.441727 4.784916 7.210848 7.007909 45 H 6.334628 6.780295 8.538400 6.894955 4.845077 46 H 4.522987 5.212748 6.146625 4.512191 3.689293 47 H 8.269174 8.652930 10.348890 8.608945 6.854174 48 H 6.998266 7.509598 8.502979 6.866334 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740383 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402214 4.188432 6.811790 4.132498 4.810814 22 C 6.622632 7.216203 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707616 1.466548 9.219144 9.076529 25 C 4.522276 4.151360 7.325859 5.119929 4.784048 26 C 9.083249 9.060685 2.503737 10.444411 10.427695 27 C 8.064133 7.477993 2.472177 9.355005 8.845349 28 C 10.270696 10.044789 3.768999 11.622407 11.422491 29 C 9.377958 8.637872 3.748474 10.650239 9.992448 30 C 10.408270 9.860949 4.259104 11.721400 11.230584 31 C 11.749449 11.073398 5.686460 13.046638 12.431121 32 H 2.760817 3.816948 4.306999 3.974931 4.781507 33 H 4.116699 4.454790 3.602457 5.440110 5.705746 34 H 2.947730 4.203392 4.621968 4.235534 5.205817 35 H 4.576348 3.790142 4.033835 5.595146 4.953748 36 H 3.408786 2.926057 5.315651 4.184060 3.783260 37 H 4.576540 4.561197 4.306012 5.529211 5.512100 38 H 3.955207 2.860595 4.879349 5.003840 4.168835 39 H 3.341527 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338356 4.694715 7.039701 4.004207 5.209359 43 H 7.534219 8.247877 2.209274 8.878386 9.507502 44 H 5.391291 4.667081 8.066015 5.860544 5.182451 45 H 9.207996 9.454527 2.733926 10.574687 10.798338 46 H 7.300181 6.520099 2.654665 8.544040 7.873870 47 H 11.200695 11.071993 4.642849 12.562483 12.449446 48 H 9.714040 8.717960 4.613318 10.928726 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763752 8.794371 0.000000 24 C 7.858195 2.533826 9.730167 0.000000 25 C 2.084630 7.647184 5.213027 8.084678 0.000000 26 C 8.895710 3.025002 11.030073 1.398391 9.195965 27 C 8.066036 3.762966 9.672799 1.398285 7.950460 28 C 9.966179 4.404188 12.122374 2.416914 10.061401 29 C 9.230763 4.943138 10.896711 2.417045 8.932869 30 C 10.122772 5.206366 12.067112 2.792794 9.945867 31 C 11.372032 6.610484 13.330344 4.220170 11.050784 32 H 4.770404 4.224608 4.818665 5.677303 5.910397 33 H 3.242549 3.771770 6.090678 4.619518 3.878423 34 H 2.644512 4.386048 5.191176 5.900057 4.125571 35 H 6.310423 4.835699 5.722504 4.811633 6.487972 36 H 5.977260 5.788441 4.312079 6.337266 6.423215 37 H 6.866086 4.695510 5.916393 5.335342 7.509510 38 H 3.744333 5.583950 5.055369 5.570190 3.224894 39 H 4.676440 7.180693 3.364805 7.310548 4.233842 40 H 4.580504 8.491039 2.155721 9.946748 5.813581 41 H 5.645342 9.351516 2.135856 9.737067 5.297895 42 H 1.077179 6.805481 4.890338 8.200897 3.141137 43 H 7.495852 1.076215 9.760845 2.939876 8.430395 44 H 3.125130 8.496511 5.740728 8.695958 1.076922 45 H 9.011444 2.729078 11.279742 2.155586 9.531888 46 H 7.465842 4.019535 8.764747 2.137951 7.245501 47 H 10.812159 5.065279 13.112440 3.397100 10.965730 48 H 9.583927 5.880746 11.042270 3.397311 9.067723 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364497 33 H 5.684656 4.935823 6.782464 6.166381 6.994898 34 H 6.905696 6.393436 8.135121 7.703944 8.492313 35 H 6.155305 4.567274 7.079529 5.745969 6.908930 36 H 7.641647 6.262162 8.679874 7.488450 8.617482 37 H 6.510018 5.477957 7.585306 6.716398 7.679771 38 H 6.878422 5.241743 7.733333 6.315558 7.492509 39 H 8.692010 6.902661 9.568027 7.970171 9.251656 40 H 11.115093 10.188871 12.341803 11.511521 12.528661 41 H 11.112971 9.373981 12.033268 10.441313 11.732306 42 H 9.172728 8.566263 10.323550 9.787189 10.608049 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810043 8.420315 10.573004 9.292764 10.339589 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310395 3.326630 0.000000 34 H 9.860020 2.569552 1.773748 0.000000 35 H 8.144493 3.051610 4.221808 4.677293 0.000000 36 H 9.885687 2.507717 4.711254 4.520813 1.771418 37 H 8.978007 2.481677 4.887657 4.824469 1.768631 38 H 8.661096 4.021567 2.530842 3.477142 3.441559 39 H 10.395783 4.260710 4.486807 4.652141 3.443783 40 H 13.880468 4.514211 6.118362 4.702371 6.481135 41 H 12.868364 5.748872 6.554734 6.208337 5.498383 42 H 11.904170 4.686792 3.636821 2.543241 6.701902 43 H 6.621749 5.159313 4.589514 5.146982 5.893660 44 H 11.355620 6.844795 4.764699 5.173444 7.097974 45 H 4.571688 6.838856 5.868013 6.893418 6.637262 46 H 4.588434 5.533690 4.471822 5.918459 3.687670 47 H 2.665327 8.940387 7.657961 8.959207 8.104034 48 H 2.666965 8.006619 6.669968 8.255163 5.947848 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400737 0.000000 40 H 5.012725 6.203715 5.973803 4.938234 0.000000 41 H 4.425031 6.191363 4.726532 2.496964 4.284237 42 H 6.213054 6.990954 4.555214 5.339179 4.216676 43 H 6.831243 5.669364 6.558947 8.232598 9.327573 44 H 7.099282 8.264026 3.743430 4.593962 6.582533 45 H 7.975067 6.751363 7.385601 9.197422 11.158009 46 H 5.407607 4.834121 4.361565 5.890323 9.428239 47 H 9.673613 8.510765 8.750576 10.620954 13.245278 48 H 7.710663 7.101398 6.423410 7.945953 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.390225 7.451970 0.000000 44 H 5.497810 4.153381 9.283166 0.000000 45 H 11.556152 9.167844 2.260235 10.223848 0.000000 46 H 8.356568 8.027119 4.769046 7.687948 4.279918 47 H 13.081596 11.124414 4.703257 11.485179 2.451355 48 H 10.378808 10.227677 6.322888 9.316549 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472542731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074223396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1600 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000003450 -0.000002214 2 9 0.000000249 -0.000003797 -0.000001336 3 9 0.000000431 -0.000000399 -0.000001575 4 8 0.000000056 0.000001388 0.000000453 5 7 -0.000001222 -0.000002163 0.000003373 6 7 0.000000194 0.000000204 -0.000001327 7 7 -0.000000714 -0.000000102 0.000003551 8 7 -0.000000916 -0.000002936 0.000005082 9 7 -0.000000295 0.000005619 0.000001809 10 6 0.000000024 -0.000000484 -0.000000127 11 6 0.000000499 -0.000000624 -0.000002148 12 6 -0.000000249 -0.000002204 0.000001272 13 6 0.000000171 -0.000000349 -0.000000551 14 6 0.000000934 0.000001040 -0.000003483 15 6 0.000000465 -0.000001098 -0.000001720 16 6 0.000000085 -0.000002099 -0.000001122 17 6 0.000000133 0.000001342 -0.000000410 18 6 0.000000208 -0.000000605 -0.000001067 19 6 0.000000312 -0.000002148 -0.000001520 20 6 0.000000150 0.000001308 -0.000000690 21 6 -0.000001217 -0.000002992 0.000003312 22 6 0.000000207 -0.000002580 -0.000001186 23 6 0.000000319 -0.000000419 -0.000001199 24 6 0.000000279 0.000000770 -0.000000457 25 6 -0.000001815 -0.000000450 0.000005281 26 6 0.000000245 0.000000132 -0.000000323 27 6 0.000000093 0.000002737 -0.000000157 28 6 -0.000000100 0.000001383 0.000000162 29 6 0.000000157 0.000003920 0.000000731 30 6 0.000000055 0.000003361 0.000000547 31 6 -0.000000332 0.000004585 0.000001361 32 1 0.000000668 -0.000002035 -0.000002763 33 1 -0.000000417 -0.000001704 0.000001723 34 1 -0.000000345 -0.000003439 0.000000554 35 1 0.000000779 0.000002339 -0.000002780 36 1 0.000000996 0.000001351 -0.000003680 37 1 0.000001255 0.000000766 -0.000004835 38 1 -0.000000481 0.000001633 0.000001874 39 1 0.000000115 0.000002692 0.000000045 40 1 0.000000404 -0.000003511 -0.000001926 41 1 0.000000220 0.000002692 -0.000000546 42 1 -0.000000826 -0.000004593 0.000002648 43 1 0.000000251 -0.000003486 -0.000001368 44 1 -0.000001532 0.000000325 0.000006207 45 1 0.000000135 -0.000001380 -0.000000759 46 1 0.000000089 0.000003161 -0.000000014 47 1 -0.000000043 0.000000852 0.000000276 48 1 -0.000000085 0.000005446 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000093 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= 3.37D-11 DEPred=-2.26D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00118 0.00240 0.00342 0.00398 0.00612 Eigenvalues --- 0.00761 0.00953 0.01401 0.01445 0.01591 Eigenvalues --- 0.01852 0.01925 0.01935 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02209 0.02223 0.02229 Eigenvalues --- 0.02239 0.02253 0.02255 0.02276 0.02291 Eigenvalues --- 0.02298 0.02316 0.02323 0.02331 0.02465 Eigenvalues --- 0.02515 0.02577 0.02689 0.03160 0.04113 Eigenvalues --- 0.04911 0.05213 0.05463 0.05563 0.05680 Eigenvalues --- 0.05789 0.06045 0.06309 0.06641 0.06890 Eigenvalues --- 0.07831 0.08245 0.08581 0.09212 0.13006 Eigenvalues --- 0.14827 0.15392 0.15715 0.15979 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16021 Eigenvalues --- 0.16035 0.16119 0.16215 0.16943 0.17328 Eigenvalues --- 0.18746 0.19154 0.20663 0.22101 0.22421 Eigenvalues --- 0.22534 0.22840 0.23577 0.23931 0.24246 Eigenvalues --- 0.24723 0.24899 0.24935 0.25052 0.25128 Eigenvalues --- 0.25408 0.25571 0.25905 0.26326 0.27730 Eigenvalues --- 0.29057 0.29494 0.30268 0.31932 0.32657 Eigenvalues --- 0.32976 0.33615 0.33973 0.34555 0.34969 Eigenvalues --- 0.35013 0.35042 0.35305 0.35673 0.35890 Eigenvalues --- 0.35938 0.35976 0.36044 0.36120 0.36145 Eigenvalues --- 0.36165 0.36286 0.36495 0.36583 0.36646 Eigenvalues --- 0.38619 0.40197 0.41835 0.42485 0.42931 Eigenvalues --- 0.43884 0.44705 0.45227 0.45988 0.46678 Eigenvalues --- 0.47235 0.47620 0.47979 0.48324 0.48418 Eigenvalues --- 0.48745 0.49132 0.50262 0.52886 0.53004 Eigenvalues --- 0.53995 0.54747 0.55905 0.56963 0.60932 Eigenvalues --- 0.65812 0.66353 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.34703694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34885 0.65115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00000 0.00000 0.00001 1.96348 D14 -2.24633 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17691 0.00000 0.00001 0.00000 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00001 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 0.00000 -0.00001 0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 0.00000 -0.00001 1.18634 D37 -2.94664 0.00000 -0.00001 0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00002 -0.00000 -0.00002 1.85359 D64 -1.27817 -0.00000 -0.00002 -0.00000 -0.00002 -1.27818 D65 -2.27087 -0.00000 -0.00002 -0.00000 -0.00002 -2.27089 D66 0.88053 -0.00000 -0.00002 -0.00000 -0.00002 0.88052 D67 -0.17794 -0.00000 -0.00002 -0.00000 -0.00002 -0.17795 D68 2.97347 -0.00000 -0.00002 -0.00000 -0.00002 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 -0.00001 -0.00000 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00004 -0.00000 -0.00004 -3.03719 D90 0.10465 -0.00000 -0.00004 -0.00000 -0.00005 0.10460 D91 0.11002 -0.00000 -0.00005 -0.00000 -0.00005 0.10997 D92 -3.03138 -0.00000 -0.00005 -0.00000 -0.00005 -3.03143 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00001 -0.00000 -0.00001 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00001 -0.00000 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.118476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589725 2.604815 2 9 0 -3.553213 -0.922588 1.742781 3 9 0 -6.929469 -0.949143 -1.488819 4 8 0 -0.781925 0.296181 -1.225490 5 7 0 -2.162969 1.985910 0.796604 6 7 0 1.557651 -1.052116 0.242962 7 7 0 -1.952322 2.722402 -0.314881 8 7 0 -3.770014 3.465084 0.788681 9 7 0 8.637568 0.813684 -1.740345 10 6 0 -1.499930 -0.193388 -0.121941 11 6 0 -0.867508 -1.557388 0.270760 12 6 0 -1.362012 0.809634 1.042962 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773076 -2.484139 -0.937959 15 6 0 0.486264 -1.378408 0.890777 16 6 0 -3.928670 -0.756610 0.453163 17 6 0 -3.409643 -0.235972 -1.795242 18 6 0 2.649080 -0.943731 1.072458 19 6 0 -5.261913 -0.947336 0.151708 20 6 0 -4.738703 -0.418091 -2.151156 21 6 0 -3.256411 2.432409 1.429545 22 6 0 2.388544 -1.197888 2.391557 23 6 0 -5.642526 -0.770701 -1.166590 24 6 0 3.943394 -0.573155 0.490919 25 6 0 -2.940976 3.596733 -0.270612 26 6 0 5.117471 -0.564191 1.250499 27 6 0 4.009618 -0.218117 -0.859919 28 6 0 6.324766 -0.207205 0.682297 29 6 0 5.212697 0.139670 -1.438552 30 6 0 6.379303 0.147859 -0.669335 31 6 0 7.625305 0.515418 -1.260760 32 1 0 -1.527377 -1.994835 1.021246 33 1 0 -0.315931 1.101868 1.117535 34 1 0 -1.683431 0.381060 1.987343 35 1 0 -0.090131 -2.060871 -1.669905 36 1 0 -1.751062 -2.613702 -1.398591 37 1 0 -0.399889 -3.460440 -0.633897 38 1 0 -1.005501 1.237555 -1.313771 39 1 0 -2.679808 0.034328 -2.543596 40 1 0 -5.973246 -1.219433 0.915812 41 1 0 -5.075235 -0.290675 -3.168998 42 1 0 -3.627197 1.983669 2.335892 43 1 0 3.062511 -1.175384 3.230306 44 1 0 -3.059333 4.354098 -1.027019 45 1 0 5.093020 -0.845598 2.293885 46 1 0 3.100966 -0.226722 -1.443282 47 1 0 7.228190 -0.204198 1.274674 48 1 0 5.256849 0.414168 -2.482590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945541 3.359671 6.046256 2.975119 0.000000 6 N 2.557852 5.327960 8.662614 3.073739 4.835197 7 N 5.860524 4.481381 6.295265 2.843516 1.349886 8 N 7.010915 4.495440 5.886812 4.798699 2.184174 9 N 9.332349 12.796950 15.668550 9.447737 11.156246 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549317 2.879532 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953266 4.165809 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283216 16 C 5.204050 1.353378 3.579548 3.718636 3.279797 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238447 9.915078 4.311583 5.640453 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787709 3.382634 5.783000 4.211385 1.339997 22 C 1.711771 5.983408 10.096759 5.036581 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608441 11.058024 5.102005 6.627966 25 C 6.977609 4.985263 6.169043 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455512 7.727473 27 C 4.960116 8.029118 10.981509 4.832911 6.760372 28 C 6.069808 9.960465 13.451355 7.375507 8.767238 29 C 6.275437 9.385651 12.190991 6.000449 7.924959 30 C 6.751812 10.277112 13.379028 7.184323 8.859900 31 C 8.175441 11.663978 14.630051 8.410162 10.109669 32 H 2.791835 2.402985 6.047851 3.294280 4.037421 33 H 3.250088 3.869024 7.398554 2.521121 2.072697 34 H 3.180967 2.292465 6.432267 3.337995 2.055081 35 H 4.379221 4.993500 6.931470 2.496353 5.172693 36 H 4.822955 3.996978 5.440111 3.071906 5.113215 37 H 3.908824 4.693904 7.047902 3.822059 5.900636 38 H 5.136282 4.527644 6.317094 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902913 40 H 6.928408 2.574598 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421267 42 H 5.646087 2.967083 5.842499 4.860724 2.124471 43 H 2.444568 6.785605 11.052646 6.066244 6.574368 44 H 7.932416 5.979894 6.581457 4.657538 3.120478 45 H 4.431103 8.664121 12.603960 6.942956 7.931498 46 H 4.882446 7.410352 10.056520 3.923991 6.133665 47 H 6.770410 10.815445 14.444070 8.406138 9.654998 48 H 7.094788 9.861940 12.302542 6.169361 8.263001 6 7 8 9 10 6 N 0.000000 7 N 5.184408 0.000000 8 N 7.006206 2.252428 0.000000 9 N 7.585508 10.854535 12.937310 0.000000 10 C 3.196775 2.956977 4.400788 10.315148 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553921 12 C 3.553948 2.418860 3.593681 10.379712 1.543397 13 C 4.630224 3.287091 4.147060 11.736191 1.526371 14 C 2.979522 5.374655 6.881582 10.003983 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498293 4.074232 4.237977 12.852534 2.558660 17 C 5.430873 3.614862 4.528172 12.092977 2.539440 18 C 1.375147 6.044679 7.792493 6.845608 4.382224 19 C 6.820979 4.963675 4.701165 14.137773 3.846536 20 C 6.765934 4.582414 4.965889 13.439146 3.828558 21 C 6.060123 2.197218 1.319437 12.415120 3.519537 22 C 2.308266 6.444889 7.889256 7.756890 4.737818 23 C 7.342246 5.152162 5.027052 14.379170 4.311112 24 C 2.445947 6.802168 8.711642 5.379324 5.490865 25 C 6.489468 1.320550 1.351569 11.998673 4.057553 26 C 3.731691 7.951986 9.769121 4.820246 6.768388 27 C 2.814968 6.669966 8.763934 4.822622 5.558808 28 C 4.861304 8.836693 10.742514 3.501494 7.865930 29 C 4.196094 7.698743 9.834025 3.503585 6.848632 30 C 5.051787 8.727537 10.776755 2.586531 7.905593 31 C 6.444747 9.874027 11.947972 1.159155 9.223298 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985772 2.712143 4.198050 9.402961 2.148451 34 H 3.949869 3.294604 3.911755 10.982068 2.193796 35 H 2.718792 5.308817 7.079715 9.189165 2.805569 36 H 4.010090 5.448755 6.768454 10.944742 2.747876 37 H 3.225038 6.382738 7.832263 10.058230 3.485085 38 H 3.773030 2.024604 4.126103 9.661802 1.926789 39 H 5.186648 3.566812 4.905376 11.372581 2.703402 40 H 7.562746 5.763722 5.178329 14.988816 4.705344 41 H 7.497763 5.193958 5.610040 13.831183 4.698599 42 H 6.362310 3.221417 2.146823 12.977251 3.912261 43 H 3.347241 7.273901 8.612716 7.729491 5.746106 44 H 7.221948 2.096436 2.142938 12.241766 4.891884 45 H 4.092404 8.317039 9.970005 5.620680 7.051850 46 H 2.430333 5.958720 8.113043 5.641334 4.786992 47 H 5.825668 9.765935 11.604324 3.480340 8.839159 48 H 4.823141 7.873948 10.074401 3.484222 7.183025 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430303 5.995370 5.368446 22 C 3.902421 4.462681 6.132464 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510372 6.982251 5.285702 3.572124 25 C 5.581874 3.462156 4.001743 6.490158 6.151977 26 C 6.145429 6.626776 8.271413 6.570699 4.715975 27 C 5.182513 5.790651 6.990126 5.292930 4.101858 28 C 7.329471 7.762126 9.367884 7.628172 5.958463 29 C 6.539927 7.059290 8.253778 6.554727 5.483567 30 C 7.503860 7.955996 9.365213 7.626015 6.284214 31 C 8.875243 9.282541 10.661068 8.923808 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616621 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149353 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706561 3.898857 2.123257 3.543497 4.880036 40 H 5.157409 5.039520 3.415613 5.663719 6.461515 41 H 5.580455 5.721828 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751077 6.231004 5.505677 43 H 4.934560 5.319885 7.125692 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210852 7.007911 45 H 6.334633 6.780269 8.538390 6.894978 4.845080 46 H 4.522985 5.212832 6.146656 4.512148 3.689293 47 H 8.269177 8.652926 10.348887 8.608957 6.854175 48 H 6.998265 7.509676 8.503008 6.866299 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188435 6.811803 4.132503 4.810817 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707619 1.466548 9.219151 9.076531 25 C 4.522277 4.151358 7.325871 5.119929 4.784045 26 C 9.083249 9.060681 2.503737 10.444412 10.427692 27 C 8.064154 7.478007 2.472178 9.355022 8.845360 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377979 8.637887 3.748475 10.650257 9.992460 30 C 10.408284 9.860957 4.259105 11.721411 11.230590 31 C 11.749464 11.073407 5.686461 13.046651 12.431127 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602471 5.440109 5.705745 34 H 2.947728 4.203390 4.621984 4.235531 5.205814 35 H 4.576340 3.790135 4.033836 5.595136 4.953740 36 H 3.408776 2.926060 5.315650 4.184050 3.783260 37 H 4.576536 4.561199 4.306006 5.529207 5.512101 38 H 3.955207 2.860593 4.879351 5.003840 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694721 7.039715 4.004216 5.209366 43 H 7.534221 8.247873 2.209275 8.878389 9.507500 44 H 5.391292 4.667079 8.066026 5.860543 5.182447 45 H 9.207989 9.454517 2.733927 10.574682 10.798330 46 H 7.300210 6.520123 2.654666 8.544063 7.873888 47 H 11.200695 11.071987 4.642849 12.562483 12.449441 48 H 9.714068 8.717982 4.613319 10.928749 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858221 2.533826 9.730171 0.000000 25 C 2.084631 7.647177 5.213025 8.084705 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195957 27 C 8.066109 3.762969 9.672811 1.398286 7.950542 28 C 9.966188 4.404187 12.122375 2.416914 10.061409 29 C 9.230841 4.943140 10.896725 2.417045 8.932959 30 C 10.122819 5.206367 12.067120 2.792795 9.945920 31 C 11.372086 6.610484 13.330352 4.220170 11.050846 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771763 6.090677 4.619546 3.878423 34 H 2.644511 4.386051 5.191173 5.900082 4.125571 35 H 6.310426 4.835704 5.722495 4.811630 6.487975 36 H 5.977262 5.788443 4.312073 6.337263 6.423218 37 H 6.866088 4.695516 5.916392 5.335329 7.509513 38 H 3.744336 5.583939 5.055368 5.570202 3.224898 39 H 4.676442 7.180688 3.364805 7.310549 4.233840 40 H 4.580509 8.491043 2.155722 9.946757 5.813581 41 H 5.645344 9.351514 2.135856 9.737067 5.297891 42 H 1.077179 6.805479 4.890346 8.200923 3.141137 43 H 7.495844 1.076215 9.760846 2.939877 8.430384 44 H 3.125130 8.496503 5.740725 8.695985 1.076922 45 H 9.011405 2.729073 11.279736 2.155586 9.531844 46 H 7.465947 4.019540 8.764766 2.137951 7.245621 47 H 10.812148 5.065277 13.112438 3.397100 10.965716 48 H 9.584033 5.880749 11.042288 3.397311 9.067850 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111778 8.060189 7.485674 8.364496 33 H 5.684654 4.935896 6.782475 6.166453 6.994941 34 H 6.905700 6.393490 8.135134 7.703999 8.492349 35 H 6.155317 4.567249 7.079536 5.745946 6.908923 36 H 7.641656 6.262142 8.679879 7.488431 8.617474 37 H 6.510028 5.477910 7.585307 6.716352 7.679748 38 H 6.878412 5.241792 7.733333 6.315609 7.492535 39 H 8.692004 6.902674 9.568023 7.970185 9.251661 40 H 11.115096 10.188888 12.341808 11.511539 12.528673 41 H 11.112966 9.373989 12.033265 10.441322 11.732309 42 H 9.172725 8.566331 10.323559 9.787262 10.608093 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810034 8.420400 10.573011 9.292860 10.339644 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310442 3.326626 0.000000 34 H 9.860060 2.569547 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677295 0.000000 36 H 9.885678 2.507716 4.711257 4.520809 1.771418 37 H 8.977981 2.481677 4.887659 4.824468 1.768631 38 H 8.661126 4.021567 2.530843 3.477143 3.441561 39 H 10.395790 4.260716 4.486807 4.652139 3.443779 40 H 13.880481 4.514213 6.118361 4.702369 6.481125 41 H 12.868368 5.748879 6.554732 6.208335 5.498376 42 H 11.904221 4.686793 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589504 5.146983 5.893666 44 H 11.355685 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838861 5.867979 6.893399 6.637287 46 H 4.588434 5.533686 4.471926 5.918533 3.687623 47 H 2.665328 8.940389 7.657955 8.959208 8.104049 48 H 2.666965 8.006615 6.670061 8.255233 5.947812 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785410 0.000000 39 H 3.030786 4.588941 2.400734 0.000000 40 H 5.012712 6.203710 5.973802 4.938234 0.000000 41 H 4.425034 6.191366 4.726530 2.496964 4.284237 42 H 6.213055 6.990957 4.555218 5.339183 4.216685 43 H 6.831246 5.669370 6.558935 8.232592 9.327579 44 H 7.099286 8.264029 3.743433 4.593959 6.582532 45 H 7.975088 6.751397 7.385572 9.197410 11.158006 46 H 5.407573 4.834048 4.361646 5.890346 9.428262 47 H 9.673625 8.510779 8.750564 10.620946 13.245279 48 H 7.710633 7.101333 6.423483 7.945975 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390222 7.451965 0.000000 44 H 5.497804 4.153381 9.283154 0.000000 45 H 11.556144 9.167808 2.260224 10.223801 0.000000 46 H 8.356582 8.027214 4.769053 7.688073 4.279919 47 H 13.081589 11.124405 4.703253 11.485163 2.451354 48 H 10.378821 10.227775 6.322893 9.316684 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463353997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065034752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000003471 -0.000002109 2 9 0.000000198 -0.000003807 -0.000001381 3 9 0.000000375 -0.000000417 -0.000001569 4 8 -0.000000068 0.000001531 0.000000521 5 7 -0.000000513 -0.000001950 0.000002593 6 7 0.000000448 0.000000259 -0.000001228 7 7 -0.000001236 -0.000000273 0.000004145 8 7 -0.000001470 -0.000002247 0.000004719 9 7 -0.000000172 0.000005705 0.000001743 10 6 0.000000020 -0.000000338 -0.000000200 11 6 0.000000539 -0.000000695 -0.000002119 12 6 -0.000000430 -0.000001903 0.000001281 13 6 0.000000123 -0.000000401 -0.000000640 14 6 0.000000924 0.000001045 -0.000003456 15 6 0.000000359 -0.000001135 -0.000001752 16 6 0.000000245 -0.000002103 -0.000001055 17 6 0.000000140 0.000001308 -0.000000370 18 6 0.000000273 -0.000000572 -0.000001020 19 6 0.000000312 -0.000002153 -0.000001447 20 6 0.000000248 0.000001338 -0.000000690 21 6 -0.000000939 -0.000003371 0.000003530 22 6 0.000000337 -0.000002527 -0.000001561 23 6 0.000000299 -0.000000384 -0.000001344 24 6 0.000000068 0.000000724 -0.000000450 25 6 -0.000001216 -0.000000813 0.000005170 26 6 0.000000121 0.000000080 -0.000000420 27 6 0.000000103 0.000002722 0.000000066 28 6 0.000000019 0.000001353 0.000000104 29 6 0.000000033 0.000003992 0.000000694 30 6 -0.000000011 0.000003316 0.000000710 31 6 -0.000000362 0.000004534 0.000001397 32 1 0.000000621 -0.000002033 -0.000002775 33 1 -0.000000530 -0.000001742 0.000001716 34 1 -0.000000288 -0.000003491 0.000000632 35 1 0.000000813 0.000002367 -0.000002811 36 1 0.000000989 0.000001362 -0.000003685 37 1 0.000001268 0.000000756 -0.000004824 38 1 -0.000000427 0.000001454 0.000001882 39 1 0.000000073 0.000002649 0.000000080 40 1 0.000000334 -0.000003512 -0.000001893 41 1 0.000000237 0.000002670 -0.000000517 42 1 -0.000000970 -0.000004740 0.000002956 43 1 0.000000209 -0.000003506 -0.000001381 44 1 -0.000001598 0.000000329 0.000006263 45 1 0.000000147 -0.000001447 -0.000000785 46 1 0.000000124 0.000003226 0.000000005 47 1 -0.000000062 0.000000805 0.000000231 48 1 -0.000000074 0.000005509 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000049 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= -2.50D-11 DEPred=-5.12D-11 R= 4.89D-01 Trust test= 4.89D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00152 0.00231 0.00350 0.00369 0.00596 Eigenvalues --- 0.00767 0.00970 0.01392 0.01444 0.01584 Eigenvalues --- 0.01856 0.01924 0.01936 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02206 0.02222 0.02229 Eigenvalues --- 0.02239 0.02253 0.02255 0.02278 0.02282 Eigenvalues --- 0.02299 0.02316 0.02323 0.02331 0.02467 Eigenvalues --- 0.02513 0.02569 0.02685 0.03122 0.04057 Eigenvalues --- 0.04902 0.05221 0.05448 0.05574 0.05680 Eigenvalues --- 0.05788 0.06058 0.06332 0.06499 0.06900 Eigenvalues --- 0.07791 0.08103 0.08532 0.09228 0.12753 Eigenvalues --- 0.14787 0.15212 0.15708 0.15979 0.15994 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16022 Eigenvalues --- 0.16035 0.16123 0.16208 0.16909 0.17345 Eigenvalues --- 0.18709 0.19259 0.20608 0.22044 0.22237 Eigenvalues --- 0.22468 0.22781 0.23556 0.23924 0.24233 Eigenvalues --- 0.24704 0.24926 0.24936 0.25045 0.25126 Eigenvalues --- 0.25415 0.25607 0.25906 0.26262 0.27898 Eigenvalues --- 0.28878 0.29463 0.30282 0.31950 0.32607 Eigenvalues --- 0.33038 0.33666 0.33860 0.34539 0.34969 Eigenvalues --- 0.35012 0.35040 0.35293 0.35622 0.35881 Eigenvalues --- 0.35937 0.35959 0.36036 0.36098 0.36138 Eigenvalues --- 0.36159 0.36257 0.36480 0.36577 0.36675 Eigenvalues --- 0.38643 0.40350 0.41837 0.42521 0.42929 Eigenvalues --- 0.43879 0.44310 0.45170 0.45969 0.46629 Eigenvalues --- 0.47243 0.47644 0.47967 0.48320 0.48326 Eigenvalues --- 0.48774 0.49141 0.50255 0.52564 0.52943 Eigenvalues --- 0.53764 0.54791 0.55880 0.56699 0.60879 Eigenvalues --- 0.65951 0.66382 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.77108021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66350 0.33650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 -0.00000 0.00001 1.85360 D64 -1.27818 0.00000 0.00001 -0.00000 0.00001 -1.27818 D65 -2.27089 0.00000 0.00001 -0.00000 0.00001 -2.27089 D66 0.88052 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17795 0.00000 0.00001 -0.00000 0.00001 -0.17795 D68 2.97346 0.00000 0.00001 -0.00000 0.00001 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00002 0.00000 0.00002 -3.03717 D90 0.10460 0.00000 0.00002 0.00000 0.00002 0.10462 D91 0.10997 0.00000 0.00002 0.00000 0.00002 0.10999 D92 -3.03143 0.00000 0.00002 0.00000 0.00002 -3.03141 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.067970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589732 2.604817 2 9 0 -3.553212 -0.922580 1.742784 3 9 0 -6.929470 -0.949140 -1.488814 4 8 0 -0.781924 0.296173 -1.225494 5 7 0 -2.162962 1.985910 0.796597 6 7 0 1.557649 -1.052118 0.242965 7 7 0 -1.952315 2.722399 -0.314890 8 7 0 -3.770006 3.465087 0.788670 9 7 0 8.637560 0.813703 -1.740342 10 6 0 -1.499929 -0.193391 -0.121942 11 6 0 -0.867509 -1.557392 0.270763 12 6 0 -1.362008 0.809634 1.042958 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484146 -0.937954 15 6 0 0.486263 -1.378412 0.890780 16 6 0 -3.928669 -0.756606 0.453166 17 6 0 -3.409643 -0.235978 -1.795242 18 6 0 2.649079 -0.943735 1.072460 19 6 0 -5.261913 -0.947331 0.151712 20 6 0 -4.738703 -0.418096 -2.151154 21 6 0 -3.256404 2.432413 1.429537 22 6 0 2.388544 -1.197895 2.391558 23 6 0 -5.642526 -0.770700 -1.166587 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940967 3.596732 -0.270624 26 6 0 5.117472 -0.564211 1.250494 27 6 0 4.009611 -0.218093 -0.859912 28 6 0 6.324766 -0.207221 0.682293 29 6 0 5.212689 0.139699 -1.438543 30 6 0 6.379298 0.147868 -0.669332 31 6 0 7.625298 0.515432 -1.260757 32 1 0 -1.527379 -1.994835 1.021250 33 1 0 -0.315926 1.101865 1.117529 34 1 0 -1.683427 0.381063 1.987340 35 1 0 -0.090133 -2.060881 -1.669900 36 1 0 -1.751064 -2.613708 -1.398585 37 1 0 -0.399894 -3.460446 -0.633889 38 1 0 -1.005499 1.237547 -1.313777 39 1 0 -2.679807 0.034317 -2.543597 40 1 0 -5.973247 -1.219423 0.915817 41 1 0 -5.075236 -0.290683 -3.168997 42 1 0 -3.627190 1.983677 2.335885 43 1 0 3.062511 -1.175391 3.230307 44 1 0 -3.059323 4.354094 -1.027033 45 1 0 5.093026 -0.845639 2.293875 46 1 0 3.100955 -0.226684 -1.443270 47 1 0 7.228194 -0.204229 1.274665 48 1 0 5.256836 0.414216 -2.482577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531201 4.239820 6.277935 0.000000 5 N 4.945547 3.359670 6.046257 2.975118 0.000000 6 N 2.557851 5.327959 8.662613 3.073737 4.835191 7 N 5.860529 4.481380 6.295266 2.843516 1.349886 8 N 7.010921 4.495438 5.886812 4.798698 2.184174 9 N 9.332348 12.796944 15.668546 9.447729 11.156228 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549322 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953264 4.165811 6.368740 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353378 3.579548 3.718636 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238445 9.915078 4.311583 5.640449 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787714 3.382632 5.783000 4.211384 1.339997 22 C 1.711771 5.983408 10.096760 5.036583 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608438 11.058022 5.102002 6.627958 25 C 6.977615 4.985262 6.169044 4.057947 2.083026 26 C 4.699344 8.692039 12.360453 6.455513 7.727475 27 C 4.960116 8.029110 10.981505 4.832900 6.760348 28 C 6.069808 9.960464 13.451354 7.375507 8.767236 29 C 6.275436 9.385643 12.190985 6.000438 7.924934 30 C 6.751811 10.277107 13.379025 7.184317 8.859885 31 C 8.175441 11.663972 14.630047 8.410155 10.109652 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250095 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432267 3.337995 2.055081 35 H 4.379219 4.993502 6.931471 2.496353 5.172693 36 H 4.822953 3.996980 5.440112 3.071905 5.113216 37 H 3.908820 4.693906 7.047902 3.822059 5.900636 38 H 5.136287 4.527643 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421268 42 H 5.646093 2.967081 5.842499 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066246 6.574370 44 H 7.932422 5.979892 6.581457 4.657537 3.120478 45 H 4.431104 8.664124 12.603962 6.942962 7.931512 46 H 4.882445 7.410341 10.056513 3.923972 6.133629 47 H 6.770411 10.815446 14.444070 8.406140 9.655003 48 H 7.094787 9.861929 12.302535 6.169344 8.262966 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006200 2.252428 0.000000 9 N 7.585508 10.854515 12.937288 0.000000 10 C 3.196772 2.956977 4.400787 10.315141 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553943 2.418860 3.593681 10.379698 1.543397 13 C 4.630222 3.287092 4.147059 11.736184 1.526371 14 C 2.979524 5.374654 6.881582 10.003987 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074232 4.237975 12.852528 2.558660 17 C 5.430872 3.614864 4.528173 12.092971 2.539440 18 C 1.375147 6.044676 7.792490 6.845608 4.382223 19 C 6.820978 4.963675 4.701163 14.137767 3.846536 20 C 6.765932 4.582415 4.965889 13.439141 3.828558 21 C 6.060117 2.197218 1.319437 12.415101 3.519537 22 C 2.308266 6.444891 7.889258 7.756889 4.737819 23 C 7.342245 5.152163 5.027052 14.379165 4.311112 24 C 2.445947 6.802160 8.711634 5.379324 5.490862 25 C 6.489463 1.320549 1.351569 11.998651 4.057552 26 C 3.731690 7.951989 9.769124 4.820246 6.768389 27 C 2.814969 6.669940 8.763907 4.822621 5.558798 28 C 4.861303 8.836692 10.742513 3.501494 7.865929 29 C 4.196094 7.698715 9.833996 3.503585 6.848622 30 C 5.051787 8.727521 10.776738 2.586531 7.905587 31 C 6.444747 9.874009 11.947953 1.159155 9.223291 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985765 2.712144 4.198051 9.402946 2.148450 34 H 3.949864 3.294604 3.911755 10.982056 2.193796 35 H 2.718794 5.308817 7.079714 9.189169 2.805569 36 H 4.010092 5.448755 6.768453 10.944746 2.747876 37 H 3.225042 6.382738 7.832263 10.058239 3.485085 38 H 3.773028 2.024604 4.126102 9.661790 1.926789 39 H 5.186647 3.566814 4.905377 11.372575 2.703402 40 H 7.562745 5.763722 5.178327 14.988811 4.705344 41 H 7.497762 5.193960 5.610041 13.831179 4.698599 42 H 6.362305 3.221417 2.146823 12.977233 3.912260 43 H 3.347241 7.273904 8.612718 7.729490 5.746108 44 H 7.221943 2.096436 2.142938 12.241742 4.891884 45 H 4.092402 8.317054 9.970022 5.620680 7.051854 46 H 2.430334 5.958680 8.113004 5.641334 4.786977 47 H 5.825667 9.765940 11.604329 3.480340 8.839160 48 H 4.823141 7.873908 10.074360 3.484221 7.183011 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377670 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368445 22 C 3.902421 4.462683 6.132465 4.768223 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915482 5.510365 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570696 4.715975 27 C 5.182513 5.790632 6.990118 5.292939 4.101858 28 C 7.329471 7.762124 9.367883 7.628171 5.958463 29 C 6.539927 7.059270 8.253770 6.554736 5.483567 30 C 7.503859 7.955985 9.365208 7.626018 6.284214 31 C 8.875242 9.282529 10.661063 8.923811 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751076 6.231004 5.505676 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780279 8.538394 6.894970 4.845079 46 H 4.522986 5.212804 6.146645 4.512163 3.689293 47 H 8.269176 8.652929 10.348888 8.608953 6.854174 48 H 6.998265 7.509650 8.502997 6.866311 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188436 6.811799 4.132502 4.810817 22 C 6.622634 7.216201 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076529 25 C 4.522276 4.151359 7.325867 5.119928 4.784046 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064147 7.478001 2.472178 9.355016 8.845355 28 C 10.270699 10.044786 3.769000 11.622410 11.422489 29 C 9.377972 8.637880 3.748474 10.650250 9.992454 30 C 10.408279 9.860953 4.259105 11.721407 11.230586 31 C 11.749459 11.073402 5.686460 13.046646 12.431123 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602467 5.440109 5.705745 34 H 2.947728 4.203391 4.621980 4.235532 5.205815 35 H 4.576342 3.790136 4.033837 5.595138 4.953741 36 H 3.408779 2.926059 5.315650 4.184052 3.783260 37 H 4.576537 4.561198 4.306008 5.529209 5.512101 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694721 7.039712 4.004215 5.209366 43 H 7.534222 8.247874 2.209275 8.878389 9.507500 44 H 5.391291 4.667080 8.066022 5.860542 5.182448 45 H 9.207992 9.454520 2.733927 10.574685 10.798332 46 H 7.300199 6.520112 2.654666 8.544054 7.873880 47 H 11.200695 11.071988 4.642849 12.562484 12.449442 48 H 9.714058 8.717972 4.613319 10.928740 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858213 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213025 8.084696 0.000000 26 C 8.895708 3.025001 11.030072 1.398391 9.195961 27 C 8.066085 3.762968 9.672806 1.398286 7.950514 28 C 9.966186 4.404188 12.122374 2.416914 10.061407 29 C 9.230815 4.943140 10.896719 2.417045 8.932929 30 C 10.122804 5.206366 12.067116 2.792794 9.945903 31 C 11.372069 6.610484 13.330348 4.220170 11.050825 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090677 4.619538 3.878423 34 H 2.644511 4.386051 5.191174 5.900076 4.125571 35 H 6.310426 4.835703 5.722496 4.811632 6.487974 36 H 5.977262 5.788443 4.312074 6.337264 6.423218 37 H 6.866088 4.695514 5.916392 5.335333 7.509513 38 H 3.744335 5.583942 5.055367 5.570198 3.224897 39 H 4.676443 7.180689 3.364805 7.310547 4.233841 40 H 4.580507 8.491043 2.155722 9.946754 5.813580 41 H 5.645345 9.351514 2.135856 9.737065 5.297892 42 H 1.077179 6.805480 4.890345 8.200915 3.141137 43 H 7.495846 1.076215 9.760847 2.939877 8.430387 44 H 3.125130 8.496506 5.740725 8.695976 1.076922 45 H 9.011420 2.729075 11.279738 2.155586 9.531860 46 H 7.465911 4.019538 8.764758 2.137951 7.245580 47 H 10.812153 5.065277 13.112438 3.397099 10.965722 48 H 9.583997 5.880747 11.042280 3.397311 9.067807 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684656 4.935872 6.782473 6.166430 6.994928 34 H 6.905701 6.393473 8.135132 7.703982 8.492339 35 H 6.155313 4.567258 7.079534 5.745955 6.908925 36 H 7.641653 6.262150 8.679878 7.488438 8.617477 37 H 6.510024 5.477926 7.585306 6.716368 7.679755 38 H 6.878415 5.241775 7.733333 6.315592 7.492526 39 H 8.692004 6.902668 9.568022 7.970178 9.251657 40 H 11.115096 10.188882 12.341807 11.511532 12.528669 41 H 11.112967 9.373984 12.033264 10.441317 11.732306 42 H 9.172728 8.566308 10.323557 9.787238 10.608079 43 H 2.918230 4.306194 4.251122 5.305741 5.287653 44 H 9.810038 8.420371 10.573009 9.292827 10.339626 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310427 3.326626 0.000000 34 H 9.860048 2.569548 1.773748 0.000000 35 H 8.144487 3.051610 4.221814 4.677294 0.000000 36 H 9.885681 2.507716 4.711257 4.520810 1.771418 37 H 8.977989 2.481677 4.887658 4.824468 1.768631 38 H 8.661116 4.021567 2.530844 3.477143 3.441561 39 H 10.395785 4.260714 4.486807 4.652139 3.443779 40 H 13.880477 4.514213 6.118361 4.702369 6.481127 41 H 12.868363 5.748878 6.554733 6.208335 5.498376 42 H 11.904205 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589506 5.146984 5.893665 44 H 11.355663 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838859 5.867992 6.893408 6.637279 46 H 4.588434 5.533687 4.471892 5.918509 3.687640 47 H 2.665327 8.940389 7.657958 8.959210 8.104044 48 H 2.666965 8.006616 6.670030 8.255210 5.947825 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030784 4.588939 2.400734 0.000000 40 H 5.012715 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339184 4.216683 43 H 6.831245 5.669368 6.558939 8.232593 9.327579 44 H 7.099286 8.264029 3.743432 4.593960 6.582531 45 H 7.975080 6.751384 7.385582 9.197413 11.158008 46 H 5.407585 4.834073 4.361618 5.890336 9.428254 47 H 9.673621 8.510773 8.750569 10.620947 13.245279 48 H 7.710644 7.101355 6.423458 7.945964 11.846207 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390223 7.451967 0.000000 44 H 5.497806 4.153381 9.283157 0.000000 45 H 11.556146 9.167822 2.260228 10.223818 0.000000 46 H 8.356575 8.027182 4.769050 7.688030 4.279919 47 H 13.081590 11.124410 4.703255 11.485170 2.451354 48 H 10.378813 10.227742 6.322891 9.316638 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466549882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068230610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2383 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000003468 -0.000002058 2 9 0.000000204 -0.000003804 -0.000001366 3 9 0.000000387 -0.000000417 -0.000001575 4 8 -0.000000089 0.000001454 0.000000556 5 7 -0.000000897 -0.000001889 0.000002943 6 7 0.000000318 0.000000212 -0.000001272 7 7 -0.000000992 -0.000000308 0.000003963 8 7 -0.000001389 -0.000002565 0.000005011 9 7 -0.000000271 0.000005656 0.000001792 10 6 0.000000022 -0.000000386 -0.000000208 11 6 0.000000497 -0.000000715 -0.000002127 12 6 -0.000000391 -0.000001980 0.000001241 13 6 0.000000110 -0.000000408 -0.000000571 14 6 0.000000922 0.000001065 -0.000003445 15 6 0.000000472 -0.000001082 -0.000001820 16 6 0.000000230 -0.000002094 -0.000001183 17 6 0.000000162 0.000001317 -0.000000328 18 6 0.000000220 -0.000000559 -0.000001103 19 6 0.000000326 -0.000002154 -0.000001469 20 6 0.000000240 0.000001347 -0.000000700 21 6 -0.000000956 -0.000003290 0.000003463 22 6 0.000000262 -0.000002560 -0.000001413 23 6 0.000000286 -0.000000404 -0.000001238 24 6 0.000000167 0.000000752 -0.000000457 25 6 -0.000001317 -0.000000670 0.000005095 26 6 0.000000062 0.000000078 -0.000000364 27 6 0.000000057 0.000002693 0.000000064 28 6 -0.000000012 0.000001324 0.000000287 29 6 -0.000000100 0.000003964 0.000000589 30 6 -0.000000083 0.000003296 0.000000701 31 6 -0.000000006 0.000004658 0.000001228 32 1 0.000000642 -0.000002020 -0.000002796 33 1 -0.000000517 -0.000001716 0.000001718 34 1 -0.000000278 -0.000003467 0.000000601 35 1 0.000000807 0.000002359 -0.000002805 36 1 0.000001003 0.000001361 -0.000003681 37 1 0.000001267 0.000000762 -0.000004828 38 1 -0.000000417 0.000001515 0.000001869 39 1 0.000000077 0.000002657 0.000000062 40 1 0.000000357 -0.000003511 -0.000001916 41 1 0.000000231 0.000002677 -0.000000540 42 1 -0.000000876 -0.000004658 0.000002759 43 1 0.000000225 -0.000003509 -0.000001362 44 1 -0.000001590 0.000000371 0.000006213 45 1 0.000000150 -0.000001406 -0.000000796 46 1 0.000000131 0.000003199 0.000000001 47 1 -0.000000007 0.000000839 0.000000255 48 1 -0.000000050 0.000005486 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000021 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= 2.09D-11 DEPred=-1.07D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00136 0.00241 0.00317 0.00383 0.00614 Eigenvalues --- 0.00762 0.00955 0.01398 0.01443 0.01591 Eigenvalues --- 0.01854 0.01925 0.01936 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02223 0.02229 Eigenvalues --- 0.02239 0.02252 0.02255 0.02277 0.02284 Eigenvalues --- 0.02299 0.02316 0.02323 0.02332 0.02465 Eigenvalues --- 0.02511 0.02569 0.02682 0.03160 0.04111 Eigenvalues --- 0.04904 0.05200 0.05456 0.05570 0.05679 Eigenvalues --- 0.05790 0.06052 0.06311 0.06667 0.06898 Eigenvalues --- 0.07803 0.08263 0.08532 0.09197 0.12952 Eigenvalues --- 0.14733 0.15396 0.15719 0.15980 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16021 Eigenvalues --- 0.16035 0.16119 0.16218 0.16949 0.17307 Eigenvalues --- 0.18795 0.19140 0.20536 0.22109 0.22424 Eigenvalues --- 0.22548 0.22782 0.23560 0.23935 0.24247 Eigenvalues --- 0.24689 0.24891 0.24937 0.25054 0.25133 Eigenvalues --- 0.25396 0.25551 0.25908 0.26260 0.27745 Eigenvalues --- 0.29029 0.29495 0.30281 0.31960 0.32662 Eigenvalues --- 0.32963 0.33617 0.33994 0.34547 0.34969 Eigenvalues --- 0.35011 0.35040 0.35296 0.35675 0.35884 Eigenvalues --- 0.35938 0.35966 0.36042 0.36122 0.36147 Eigenvalues --- 0.36162 0.36263 0.36481 0.36580 0.36667 Eigenvalues --- 0.38630 0.40225 0.41851 0.42511 0.42933 Eigenvalues --- 0.43926 0.44637 0.45210 0.45930 0.46649 Eigenvalues --- 0.47241 0.47609 0.47927 0.48315 0.48341 Eigenvalues --- 0.48752 0.49135 0.50239 0.52610 0.52940 Eigenvalues --- 0.53816 0.54752 0.55886 0.56949 0.60939 Eigenvalues --- 0.65841 0.66355 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.37663098D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35511277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24632 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27089 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D66 0.88052 -0.00000 0.00000 -0.00001 -0.00001 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00003 -0.00003 -3.03720 D90 0.10462 -0.00000 0.00000 -0.00003 -0.00003 0.10459 D91 0.10999 -0.00000 0.00000 -0.00004 -0.00004 0.10995 D92 -3.03141 -0.00000 0.00000 -0.00004 -0.00004 -3.03145 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.401908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589714 2.604815 2 9 0 -3.553215 -0.922598 1.742777 3 9 0 -6.929466 -0.949145 -1.488828 4 8 0 -0.781925 0.296191 -1.225484 5 7 0 -2.162977 1.985909 0.796613 6 7 0 1.557653 -1.052114 0.242960 7 7 0 -1.952330 2.722406 -0.314868 8 7 0 -3.770026 3.465079 0.788692 9 7 0 8.637576 0.813662 -1.740351 10 6 0 -1.499931 -0.193384 -0.121938 11 6 0 -0.867506 -1.557384 0.270759 12 6 0 -1.362018 0.809634 1.042969 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773073 -2.484131 -0.937963 15 6 0 0.486266 -1.378403 0.890776 16 6 0 -3.928670 -0.756616 0.453160 17 6 0 -3.409642 -0.235965 -1.795243 18 6 0 2.649082 -0.943726 1.072457 19 6 0 -5.261912 -0.947343 0.151701 20 6 0 -4.738700 -0.418085 -2.151159 21 6 0 -3.256422 2.432402 1.429553 22 6 0 2.388545 -1.197880 2.391556 23 6 0 -5.642524 -0.770702 -1.166597 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940985 3.596735 -0.270598 26 6 0 5.117470 -0.564170 1.250502 27 6 0 4.009626 -0.218141 -0.859928 28 6 0 6.324766 -0.207190 0.682299 29 6 0 5.212706 0.139640 -1.438561 30 6 0 6.379309 0.147848 -0.669339 31 6 0 7.625312 0.515401 -1.260766 32 1 0 -1.527374 -1.994835 1.021244 33 1 0 -0.315939 1.101870 1.117546 34 1 0 -1.683438 0.381056 1.987347 35 1 0 -0.090130 -2.060860 -1.669908 36 1 0 -1.751059 -2.613695 -1.398594 37 1 0 -0.399884 -3.460432 -0.633903 38 1 0 -1.005502 1.237564 -1.313762 39 1 0 -2.679805 0.034341 -2.543594 40 1 0 -5.973246 -1.219445 0.915803 41 1 0 -5.075232 -0.290664 -3.169001 42 1 0 -3.627210 1.983658 2.335897 43 1 0 3.062511 -1.175375 3.230305 44 1 0 -3.059341 4.354102 -1.027003 45 1 0 5.093016 -0.845556 2.293894 46 1 0 3.100977 -0.226762 -1.443295 47 1 0 7.228187 -0.204167 1.274681 48 1 0 5.256861 0.414118 -2.482604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531192 4.239820 6.277936 0.000000 5 N 4.945535 3.359672 6.046255 2.975119 0.000000 6 N 2.557852 5.327964 8.662615 3.073740 4.835205 7 N 5.860516 4.481383 6.295265 2.843517 1.349886 8 N 7.010910 4.495442 5.886811 4.798699 2.184174 9 N 9.332349 12.796959 15.668553 9.447743 11.156267 10 C 3.792621 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549311 2.879532 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824838 14 C 3.953269 4.165806 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799991 2.981800 4.283217 16 C 5.204050 1.353378 3.579548 3.718636 3.279797 17 C 6.195069 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238451 9.915079 4.311582 5.640458 19 C 6.511872 2.334905 2.339247 4.849052 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787704 3.382636 5.782998 4.211385 1.339997 22 C 1.711771 5.983410 10.096761 5.036577 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608446 11.058025 5.102006 6.627976 25 C 6.977602 4.985266 6.169043 4.057948 2.083026 26 C 4.699343 8.692041 12.360453 6.455508 7.727472 27 C 4.960117 8.029128 10.981513 4.832921 6.760399 28 C 6.069807 9.960468 13.451355 7.375506 8.767242 29 C 6.275437 9.385661 12.190994 6.000460 7.924988 30 C 6.751812 10.277119 13.379030 7.184328 8.859917 31 C 8.175441 11.663986 14.630053 8.410168 10.109689 32 H 2.791836 2.402984 6.047854 3.294280 4.037421 33 H 3.250079 3.869024 7.398554 2.521121 2.072697 34 H 3.180963 2.292464 6.432265 3.337995 2.055081 35 H 4.379224 4.993497 6.931465 2.496353 5.172693 36 H 4.822957 3.996972 5.440108 3.071909 5.113215 37 H 3.908829 4.693901 7.047901 3.822059 5.900636 38 H 5.136275 4.527645 6.317095 0.971578 2.520605 39 H 6.388340 4.477896 4.487694 2.325495 3.902911 40 H 6.928410 2.574598 2.601859 5.816535 4.980627 41 H 8.294217 5.180873 2.587425 4.749120 5.421264 42 H 5.646084 2.967085 5.842496 4.860723 2.124471 43 H 2.444568 6.785607 11.052647 6.066239 6.574367 44 H 7.932409 5.979896 6.581458 4.657539 3.120478 45 H 4.431102 8.664119 12.603959 6.942949 7.931486 46 H 4.882447 7.410365 10.056525 3.924009 6.133703 47 H 6.770410 10.815447 14.444069 8.406134 9.654996 48 H 7.094789 9.861952 12.302547 6.169376 8.263039 6 7 8 9 10 6 N 0.000000 7 N 5.184414 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585509 10.854556 12.937336 0.000000 10 C 3.196778 2.956978 4.400788 10.315156 0.000000 11 C 2.477391 4.453808 5.823918 10.000650 1.553921 12 C 3.553956 2.418860 3.593681 10.379729 1.543397 13 C 4.630226 3.287092 4.147060 11.736196 1.526371 14 C 2.979520 5.374655 6.881582 10.003978 2.538059 15 C 1.293832 4.921073 6.448702 8.841483 2.524844 16 C 5.498295 4.074233 4.237978 12.852540 2.558660 17 C 5.430874 3.614861 4.528170 12.092980 2.539440 18 C 1.375147 6.044682 7.792499 6.845608 4.382226 19 C 6.820981 4.963676 4.701165 14.137778 3.846536 20 C 6.765934 4.582413 4.965886 13.439148 3.828558 21 C 6.060130 2.197218 1.319437 12.415144 3.519537 22 C 2.308266 6.444886 7.889255 7.756890 4.737816 23 C 7.342247 5.152162 5.027051 14.379174 4.311112 24 C 2.445947 6.802176 8.711653 5.379324 5.490868 25 C 6.489475 1.320549 1.351569 11.998697 4.057553 26 C 3.731692 7.951982 9.769120 4.820246 6.768387 27 C 2.814968 6.669994 8.763963 4.822622 5.558818 28 C 4.861304 8.836695 10.742519 3.501494 7.865931 29 C 4.196094 7.698773 9.834058 3.503586 6.848642 30 C 5.051788 8.727553 10.776775 2.586531 7.905599 31 C 6.444748 9.874047 11.947996 1.159155 9.223305 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985782 2.712143 4.198050 9.402981 2.148451 34 H 3.949877 3.294604 3.911755 10.982086 2.193796 35 H 2.718791 5.308818 7.079714 9.189162 2.805568 36 H 4.010089 5.448756 6.768453 10.944739 2.747876 37 H 3.225033 6.382739 7.832263 10.058219 3.485085 38 H 3.773032 2.024605 4.126103 9.661813 1.926789 39 H 5.186649 3.566810 4.905373 11.372583 2.703402 40 H 7.562748 5.763724 5.178331 14.988822 4.705343 41 H 7.497763 5.193956 5.610037 13.831184 4.698599 42 H 6.362319 3.221417 2.146823 12.977274 3.912260 43 H 3.347241 7.273897 8.612715 7.729491 5.746105 44 H 7.221954 2.096436 2.142938 12.241791 4.891885 45 H 4.092405 8.317023 9.969991 5.620680 7.051845 46 H 2.430331 5.958762 8.113084 5.641334 4.787008 47 H 5.825669 9.765930 11.604320 3.480340 8.839158 48 H 4.823140 7.873989 10.074445 3.484222 7.183039 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857113 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430303 5.995370 5.368448 22 C 3.902421 4.462681 6.132464 4.768225 2.429731 23 C 5.048332 5.069750 2.784765 5.167172 6.493392 24 C 4.915482 5.510381 6.982253 5.285700 3.572124 25 C 5.581875 3.462156 4.001743 6.490158 6.151978 26 C 6.145429 6.626777 8.271412 6.570702 4.715976 27 C 5.182513 5.790674 6.990133 5.292921 4.101858 28 C 7.329472 7.762130 9.367885 7.628174 5.958464 29 C 6.539927 7.059312 8.253786 6.554718 5.483567 30 C 7.503860 7.956010 9.365218 7.626011 6.284215 31 C 8.875244 9.282557 10.661074 8.923803 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158545 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000963 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421654 2.686498 3.747835 3.732109 39 H 3.706562 3.898856 2.123257 3.543498 4.880035 40 H 5.157409 5.039519 3.415613 5.663716 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751076 6.231003 5.505680 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436925 4.441727 4.784917 7.210852 7.007911 45 H 6.334634 6.780260 8.538387 6.894986 4.845081 46 H 4.522985 5.212864 6.146668 4.512133 3.689292 47 H 8.269178 8.652925 10.348886 8.608961 6.854176 48 H 6.998265 7.509705 8.503018 6.866286 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402219 4.188433 6.811809 4.132502 4.810814 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707620 1.466548 9.219154 9.076531 25 C 4.522279 4.151357 7.325874 5.119930 4.784043 26 C 9.083250 9.060679 2.503737 10.444413 10.427690 27 C 8.064161 7.478012 2.472178 9.355028 8.845364 28 C 10.270702 10.044786 3.769000 11.622413 11.422488 29 C 9.377987 8.637892 3.748475 10.650263 9.992464 30 C 10.408289 9.860959 4.259105 11.721415 11.230591 31 C 11.749470 11.073410 5.686461 13.046655 12.431129 32 H 2.760821 3.816956 4.306998 3.974937 4.781516 33 H 4.116698 4.454788 3.602478 5.440109 5.705744 34 H 2.947727 4.203389 4.621991 4.235530 5.205813 35 H 4.576336 3.790133 4.033837 5.595132 4.953737 36 H 3.408772 2.926061 5.315649 4.184045 3.783260 37 H 4.576534 4.561200 4.306004 5.529205 5.512102 38 H 3.955208 2.860594 4.879350 5.003841 4.168834 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338365 4.694718 7.039723 4.004215 5.209363 43 H 7.534223 8.247872 2.209275 8.878391 9.507499 44 H 5.391294 4.667078 8.066029 5.860545 5.182446 45 H 9.207987 9.454513 2.733927 10.574681 10.798327 46 H 7.300221 6.520131 2.654666 8.544072 7.873894 47 H 11.200695 11.071985 4.642849 12.562483 12.449439 48 H 9.714078 8.717990 4.613319 10.928758 10.035620 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763754 8.794373 0.000000 24 C 7.858232 2.533826 9.730172 0.000000 25 C 2.084631 7.647175 5.213025 8.084714 0.000000 26 C 8.895705 3.025000 11.030072 1.398391 9.195954 27 C 8.066137 3.762969 9.672816 1.398286 7.950571 28 C 9.966193 4.404187 12.122375 2.416914 10.061411 29 C 9.230871 4.943141 10.896729 2.417045 8.932991 30 C 10.122838 5.206367 12.067123 2.792795 9.945938 31 C 11.372108 6.610485 13.330355 4.220170 11.050868 32 H 4.770404 4.224608 4.818673 5.677302 5.910398 33 H 3.242547 3.771761 6.090676 4.619558 3.878423 34 H 2.644511 4.386054 5.191172 5.900093 4.125571 35 H 6.310425 4.835706 5.722491 4.811629 6.487975 36 H 5.977260 5.788444 4.312070 6.337262 6.423219 37 H 6.866088 4.695517 5.916391 5.335324 7.509513 38 H 3.744336 5.583934 5.055369 5.570204 3.224898 39 H 4.676439 7.180685 3.364805 7.310548 4.233837 40 H 4.580509 8.491046 2.155722 9.946760 5.813583 41 H 5.645340 9.351513 2.135856 9.737066 5.297888 42 H 1.077179 6.805482 4.890343 8.200935 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430381 44 H 3.125130 8.496500 5.740726 8.695993 1.076922 45 H 9.011393 2.729072 11.279734 2.155586 9.531827 46 H 7.465985 4.019541 8.764772 2.137951 7.245664 47 H 10.812147 5.065276 13.112437 3.397100 10.965711 48 H 9.584073 5.880749 11.042295 3.397311 9.067895 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684654 4.935924 6.782480 6.166481 6.994959 34 H 6.905703 6.393512 8.135141 7.704021 8.492364 35 H 6.155321 4.567240 7.079539 5.745938 6.908920 36 H 7.641659 6.262135 8.679881 7.488423 8.617471 37 H 6.510031 5.477893 7.585307 6.716335 7.679739 38 H 6.878407 5.241808 7.733331 6.315626 7.492543 39 H 8.692001 6.902678 9.568021 7.970190 9.251663 40 H 11.115097 10.188894 12.341810 11.511545 12.528678 41 H 11.112964 9.373991 12.033263 10.441324 11.732310 42 H 9.172728 8.566357 10.323566 9.787291 10.608113 43 H 2.918227 4.306197 4.251120 5.305744 5.287654 44 H 9.810029 8.420429 10.573012 9.292893 10.339662 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310461 3.326624 0.000000 34 H 9.860076 2.569546 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677296 0.000000 36 H 9.885675 2.507716 4.711258 4.520808 1.771418 37 H 8.977971 2.481677 4.887660 4.824468 1.768631 38 H 8.661136 4.021567 2.530843 3.477143 3.441562 39 H 10.395793 4.260718 4.486806 4.652138 3.443778 40 H 13.880487 4.514214 6.118360 4.702368 6.481121 41 H 12.868368 5.748882 6.554732 6.208333 5.498373 42 H 11.904243 4.686793 3.636818 2.543240 6.701905 43 H 6.621751 5.159313 4.589501 5.146985 5.893668 44 H 11.355707 6.844797 4.764700 5.173443 7.097977 45 H 4.571688 6.838862 5.867968 6.893393 6.637296 46 H 4.588434 5.533684 4.471966 5.918562 3.687606 47 H 2.665328 8.940390 7.657954 8.959210 8.104054 48 H 2.666965 8.006613 6.670096 8.255260 5.947799 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030790 4.588943 2.400734 0.000000 40 H 5.012707 6.203707 5.973804 4.938234 0.000000 41 H 4.425036 6.191367 4.726530 2.496964 4.284237 42 H 6.213053 6.990956 4.555218 5.339181 4.216684 43 H 6.831247 5.669372 6.558929 8.232589 9.327581 44 H 7.099288 8.264030 3.743434 4.593957 6.582535 45 H 7.975095 6.751409 7.385559 9.197405 11.158005 46 H 5.407560 4.834022 4.361674 5.890354 9.428271 47 H 9.673629 8.510783 8.750558 10.620943 13.245280 48 H 7.710621 7.101310 6.423508 7.945982 11.846224 41 42 43 44 45 41 H 0.000000 42 H 6.129700 0.000000 43 H 10.390221 7.451968 0.000000 44 H 5.497802 4.153381 9.283150 0.000000 45 H 11.556140 9.167799 2.260220 10.223782 0.000000 46 H 8.356586 8.027250 4.769055 7.688116 4.279919 47 H 13.081587 11.124406 4.703251 11.485156 2.451354 48 H 10.378825 10.227812 6.322895 9.316732 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460036718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061717492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3285 2935. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000003487 -0.000002103 2 9 0.000000210 -0.000003831 -0.000001316 3 9 0.000000453 -0.000000410 -0.000001534 4 8 -0.000000075 0.000001535 0.000000540 5 7 -0.000000437 -0.000001924 0.000002520 6 7 0.000000464 0.000000251 -0.000001241 7 7 -0.000001246 -0.000000291 0.000004109 8 7 -0.000001493 -0.000002303 0.000004757 9 7 -0.000000254 0.000005689 0.000001774 10 6 0.000000037 -0.000000317 -0.000000216 11 6 0.000000541 -0.000000701 -0.000002152 12 6 -0.000000439 -0.000001903 0.000001287 13 6 0.000000175 -0.000000367 -0.000000670 14 6 0.000000925 0.000001039 -0.000003469 15 6 0.000000348 -0.000001114 -0.000001735 16 6 0.000000182 -0.000002105 -0.000001074 17 6 0.000000107 0.000001287 -0.000000408 18 6 0.000000252 -0.000000588 -0.000001031 19 6 0.000000322 -0.000002153 -0.000001430 20 6 0.000000265 0.000001328 -0.000000647 21 6 -0.000001027 -0.000003299 0.000003603 22 6 0.000000356 -0.000002506 -0.000001540 23 6 0.000000212 -0.000000382 -0.000001437 24 6 0.000000135 0.000000725 -0.000000410 25 6 -0.000001147 -0.000000849 0.000005181 26 6 0.000000005 0.000000060 -0.000000442 27 6 0.000000048 0.000002701 0.000000127 28 6 -0.000000018 0.000001280 0.000000331 29 6 -0.000000162 0.000003999 0.000000597 30 6 -0.000000110 0.000003298 0.000000745 31 6 0.000000038 0.000004638 0.000001225 32 1 0.000000585 -0.000002039 -0.000002754 33 1 -0.000000528 -0.000001736 0.000001712 34 1 -0.000000273 -0.000003503 0.000000621 35 1 0.000000816 0.000002374 -0.000002805 36 1 0.000000997 0.000001364 -0.000003675 37 1 0.000001270 0.000000757 -0.000004820 38 1 -0.000000443 0.000001451 0.000001887 39 1 0.000000076 0.000002648 0.000000097 40 1 0.000000325 -0.000003507 -0.000001897 41 1 0.000000236 0.000002666 -0.000000509 42 1 -0.000000962 -0.000004731 0.000002938 43 1 0.000000199 -0.000003505 -0.000001401 44 1 -0.000001602 0.000000331 0.000006258 45 1 0.000000162 -0.000001455 -0.000000816 46 1 0.000000128 0.000003238 0.000000004 47 1 0.000000007 0.000000809 0.000000220 48 1 -0.000000035 0.000005538 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000063 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 1.32D-11 DEPred=-4.40D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00226 0.00371 0.00380 0.00605 Eigenvalues --- 0.00762 0.00965 0.01397 0.01447 0.01589 Eigenvalues --- 0.01857 0.01927 0.01934 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02221 0.02229 Eigenvalues --- 0.02239 0.02251 0.02255 0.02279 0.02281 Eigenvalues --- 0.02300 0.02316 0.02323 0.02332 0.02467 Eigenvalues --- 0.02513 0.02572 0.02688 0.03143 0.04090 Eigenvalues --- 0.04910 0.05213 0.05457 0.05576 0.05680 Eigenvalues --- 0.05789 0.06057 0.06328 0.06622 0.06906 Eigenvalues --- 0.07822 0.08213 0.08529 0.09222 0.12882 Eigenvalues --- 0.14723 0.15356 0.15706 0.15979 0.15993 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16022 Eigenvalues --- 0.16037 0.16125 0.16217 0.16921 0.17334 Eigenvalues --- 0.18765 0.19226 0.20468 0.22102 0.22407 Eigenvalues --- 0.22487 0.22781 0.23557 0.23937 0.24224 Eigenvalues --- 0.24689 0.24909 0.24944 0.25057 0.25128 Eigenvalues --- 0.25396 0.25598 0.25908 0.26261 0.27829 Eigenvalues --- 0.28948 0.29468 0.30284 0.31963 0.32631 Eigenvalues --- 0.32996 0.33635 0.33916 0.34536 0.34968 Eigenvalues --- 0.35011 0.35044 0.35287 0.35643 0.35888 Eigenvalues --- 0.35937 0.35971 0.36043 0.36124 0.36142 Eigenvalues --- 0.36160 0.36257 0.36476 0.36583 0.36666 Eigenvalues --- 0.38593 0.40342 0.41867 0.42488 0.42947 Eigenvalues --- 0.43952 0.44316 0.45196 0.45932 0.46690 Eigenvalues --- 0.47239 0.47532 0.47973 0.48311 0.48328 Eigenvalues --- 0.48780 0.49136 0.50283 0.52599 0.52958 Eigenvalues --- 0.53775 0.54784 0.55920 0.56844 0.60924 Eigenvalues --- 0.65908 0.66389 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.76056601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19079 0.80921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 0.00000 2.04269 R45 2.61181 0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10864 -0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 0.00000 1.96349 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 0.00000 0.00001 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00003 0.00000 0.00003 -3.03718 D90 0.10459 0.00000 0.00003 0.00000 0.00003 0.10461 D91 0.10995 0.00000 0.00003 0.00000 0.00003 0.10998 D92 -3.03145 0.00000 0.00003 -0.00000 0.00003 -3.03142 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.634253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589730 2.604816 2 9 0 -3.553212 -0.922583 1.742783 3 9 0 -6.929470 -0.949142 -1.488815 4 8 0 -0.781924 0.296176 -1.225492 5 7 0 -2.162965 1.985910 0.796600 6 7 0 1.557650 -1.052117 0.242964 7 7 0 -1.952318 2.722400 -0.314887 8 7 0 -3.770009 3.465086 0.788675 9 7 0 8.637563 0.813696 -1.740343 10 6 0 -1.499929 -0.193390 -0.121941 11 6 0 -0.867508 -1.557390 0.270762 12 6 0 -1.362009 0.809634 1.042960 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484143 -0.937956 15 6 0 0.486263 -1.378410 0.890779 16 6 0 -3.928669 -0.756608 0.453165 17 6 0 -3.409643 -0.235976 -1.795242 18 6 0 2.649079 -0.943733 1.072459 19 6 0 -5.261913 -0.947333 0.151710 20 6 0 -4.738703 -0.418095 -2.151155 21 6 0 -3.256406 2.432412 1.429540 22 6 0 2.388544 -1.197893 2.391558 23 6 0 -5.642526 -0.770700 -1.166588 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940971 3.596732 -0.270619 26 6 0 5.117472 -0.564204 1.250496 27 6 0 4.009613 -0.218102 -0.859915 28 6 0 6.324766 -0.207215 0.682295 29 6 0 5.212692 0.139688 -1.438547 30 6 0 6.379300 0.147865 -0.669333 31 6 0 7.625301 0.515427 -1.260758 32 1 0 -1.527378 -1.994835 1.021248 33 1 0 -0.315928 1.101866 1.117531 34 1 0 -1.683428 0.381062 1.987341 35 1 0 -0.090132 -2.060877 -1.669902 36 1 0 -1.751063 -2.613705 -1.398587 37 1 0 -0.399892 -3.460444 -0.633892 38 1 0 -1.005500 1.237550 -1.313775 39 1 0 -2.679807 0.034321 -2.543597 40 1 0 -5.973247 -1.219427 0.915815 41 1 0 -5.075236 -0.290680 -3.168997 42 1 0 -3.627192 1.983675 2.335889 43 1 0 3.062511 -1.175389 3.230306 44 1 0 -3.059327 4.354095 -1.027028 45 1 0 5.093024 -0.845623 2.293879 46 1 0 3.100959 -0.226698 -1.443274 47 1 0 7.228192 -0.204217 1.274668 48 1 0 5.256841 0.414198 -2.482581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531200 4.239820 6.277935 0.000000 5 N 4.945545 3.359670 6.046257 2.975119 0.000000 6 N 2.557852 5.327959 8.662613 3.073738 4.835193 7 N 5.860527 4.481380 6.295265 2.843516 1.349886 8 N 7.010919 4.495438 5.886813 4.798699 2.184174 9 N 9.332349 12.796946 15.668548 9.447732 11.156235 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549321 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953264 4.165811 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238446 9.915078 4.311583 5.640450 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787712 3.382633 5.783001 4.211385 1.339997 22 C 1.711771 5.983408 10.096759 5.036582 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058023 5.102003 6.627961 25 C 6.977613 4.985262 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455513 7.727474 27 C 4.960116 8.029113 10.981506 4.832904 6.760357 28 C 6.069808 9.960464 13.451355 7.375507 8.767236 29 C 6.275436 9.385646 12.190987 6.000442 7.924943 30 C 6.751811 10.277109 13.379026 7.184319 8.859891 31 C 8.175441 11.663974 14.630049 8.410158 10.109658 32 H 2.791835 2.402986 6.047850 3.294280 4.037421 33 H 3.250093 3.869023 7.398555 2.521121 2.072697 34 H 3.180970 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993501 6.931471 2.496352 5.172693 36 H 4.822954 3.996980 5.440111 3.071905 5.113216 37 H 3.908821 4.693906 7.047902 3.822059 5.900636 38 H 5.136285 4.527644 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646090 2.967083 5.842501 4.860724 2.124471 43 H 2.444568 6.785605 11.052646 6.066245 6.574370 44 H 7.932420 5.979892 6.581457 4.657538 3.120478 45 H 4.431103 8.664123 12.603961 6.942960 7.931506 46 H 4.882445 7.410345 10.056516 3.923979 6.133642 47 H 6.770411 10.815446 14.444070 8.406139 9.655001 48 H 7.094787 9.861933 12.302538 6.169350 8.262979 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006202 2.252428 0.000000 9 N 7.585508 10.854523 12.937297 0.000000 10 C 3.196773 2.956977 4.400788 10.315144 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553945 2.418860 3.593681 10.379703 1.543397 13 C 4.630223 3.287091 4.147060 11.736187 1.526371 14 C 2.979523 5.374654 6.881582 10.003985 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074231 4.237976 12.852530 2.558660 17 C 5.430872 3.614863 4.528173 12.092974 2.539440 18 C 1.375147 6.044677 7.792491 6.845608 4.382223 19 C 6.820978 4.963675 4.701164 14.137769 3.846536 20 C 6.765933 4.582415 4.965890 13.439143 3.828558 21 C 6.060119 2.197218 1.319437 12.415108 3.519537 22 C 2.308266 6.444891 7.889257 7.756890 4.737819 23 C 7.342245 5.152162 5.027053 14.379167 4.311112 24 C 2.445947 6.802163 8.711637 5.379324 5.490863 25 C 6.489465 1.320549 1.351569 11.998659 4.057552 26 C 3.731690 7.951988 9.769123 4.820246 6.768388 27 C 2.814968 6.669950 8.763917 4.822622 5.558801 28 C 4.861303 8.836693 10.742513 3.501494 7.865929 29 C 4.196094 7.698726 9.834007 3.503586 6.848625 30 C 5.051787 8.727527 10.776744 2.586531 7.905590 31 C 6.444747 9.874016 11.947960 1.159155 9.223294 32 H 3.318410 4.921192 5.907133 10.901388 2.133739 33 H 2.985767 2.712144 4.198050 9.402952 2.148450 34 H 3.949866 3.294604 3.911755 10.982061 2.193796 35 H 2.718793 5.308817 7.079715 9.189167 2.805569 36 H 4.010091 5.448754 6.768454 10.944744 2.747876 37 H 3.225040 6.382738 7.832263 10.058235 3.485085 38 H 3.773029 2.024604 4.126102 9.661795 1.926789 39 H 5.186647 3.566813 4.905377 11.372578 2.703402 40 H 7.562746 5.763721 5.178328 14.988813 4.705344 41 H 7.497762 5.193959 5.610042 13.831181 4.698599 42 H 6.362307 3.221417 2.146823 12.977239 3.912261 43 H 3.347241 7.273903 8.612717 7.729490 5.746107 44 H 7.221945 2.096436 2.142938 12.241752 4.891884 45 H 4.092403 8.317048 9.970015 5.620680 7.051852 46 H 2.430333 5.958695 8.113018 5.641334 4.786983 47 H 5.825668 9.765938 11.604327 3.480340 8.839160 48 H 4.823141 7.873923 10.074376 3.484222 7.183016 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377671 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368445 22 C 3.902421 4.462682 6.132465 4.768223 2.429731 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915482 5.510367 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626777 8.271413 6.570697 4.715975 27 C 5.182513 5.790639 6.990121 5.292935 4.101858 28 C 7.329471 7.762125 9.367883 7.628171 5.958463 29 C 6.539927 7.059277 8.253773 6.554732 5.483567 30 C 7.503860 7.955989 9.365210 7.626017 6.284214 31 C 8.875243 9.282533 10.661065 8.923810 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123257 3.543495 4.880035 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751078 6.231005 5.505676 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780275 8.538393 6.894972 4.845079 46 H 4.522986 5.212814 6.146649 4.512157 3.689292 47 H 8.269176 8.652927 10.348887 8.608954 6.854175 48 H 6.998265 7.509660 8.503001 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188436 6.811800 4.132503 4.810818 22 C 6.622634 7.216200 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522276 4.151359 7.325868 5.119928 4.784046 26 C 9.083250 9.060681 2.503737 10.444412 10.427692 27 C 8.064149 7.478003 2.472178 9.355018 8.845357 28 C 10.270700 10.044787 3.769000 11.622410 11.422489 29 C 9.377974 8.637883 3.748474 10.650252 9.992457 30 C 10.408281 9.860954 4.259105 11.721408 11.230588 31 C 11.749461 11.073404 5.686460 13.046648 12.431125 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602469 5.440109 5.705745 34 H 2.947728 4.203391 4.621981 4.235532 5.205815 35 H 4.576341 3.790135 4.033836 5.595138 4.953741 36 H 3.408778 2.926059 5.315650 4.184051 3.783260 37 H 4.576537 4.561198 4.306007 5.529208 5.512101 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694723 7.039713 4.004217 5.209368 43 H 7.534222 8.247874 2.209275 8.878389 9.507500 44 H 5.391291 4.667079 8.066024 5.860542 5.182448 45 H 9.207991 9.454519 2.733927 10.574684 10.798331 46 H 7.300203 6.520116 2.654666 8.544058 7.873883 47 H 11.200695 11.071988 4.642849 12.562483 12.449442 48 H 9.714061 8.717976 4.613319 10.928744 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858215 2.533826 9.730170 0.000000 25 C 2.084631 7.647179 5.213025 8.084700 0.000000 26 C 8.895706 3.025001 11.030072 1.398391 9.195959 27 C 8.066094 3.762968 9.672808 1.398286 7.950525 28 C 9.966186 4.404188 12.122374 2.416914 10.061408 29 C 9.230825 4.943140 10.896721 2.417045 8.932940 30 C 10.122809 5.206366 12.067118 2.792795 9.945909 31 C 11.372075 6.610484 13.330350 4.220170 11.050833 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619541 3.878423 34 H 2.644511 4.386051 5.191174 5.900078 4.125571 35 H 6.310426 4.835703 5.722496 4.811631 6.487974 36 H 5.977262 5.788443 4.312073 6.337264 6.423218 37 H 6.866089 4.695514 5.916392 5.335331 7.509513 38 H 3.744336 5.583941 5.055367 5.570199 3.224897 39 H 4.676444 7.180688 3.364805 7.310547 4.233841 40 H 4.580509 8.491043 2.155722 9.946755 5.813580 41 H 5.645345 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805479 4.890347 8.200917 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430386 44 H 3.125130 8.496505 5.740725 8.695979 1.076922 45 H 9.011413 2.729074 11.279737 2.155586 9.531854 46 H 7.465924 4.019539 8.764761 2.137951 7.245596 47 H 10.812151 5.065277 13.112438 3.397100 10.965720 48 H 9.584010 5.880748 11.042283 3.397311 9.067823 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684655 4.935881 6.782473 6.166438 6.994933 34 H 6.905701 6.393479 8.135133 7.703988 8.492342 35 H 6.155314 4.567255 7.079535 5.745951 6.908924 36 H 7.641654 6.262147 8.679878 7.488435 8.617476 37 H 6.510025 5.477920 7.585306 6.716362 7.679752 38 H 6.878414 5.241782 7.733333 6.315598 7.492529 39 H 8.692004 6.902670 9.568023 7.970181 9.251659 40 H 11.115096 10.188884 12.341808 11.511535 12.528671 41 H 11.112966 9.373986 12.033265 10.441319 11.732307 42 H 9.172726 8.566316 10.323557 9.787246 10.608084 43 H 2.918229 4.306194 4.251121 5.305742 5.287654 44 H 9.810037 8.420382 10.573010 9.292840 10.339633 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310433 3.326626 0.000000 34 H 9.860053 2.569548 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677294 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977986 2.481677 4.887659 4.824468 1.768631 38 H 8.661120 4.021567 2.530844 3.477143 3.441561 39 H 10.395787 4.260714 4.486807 4.652139 3.443779 40 H 13.880479 4.514213 6.118361 4.702369 6.481127 41 H 12.868365 5.748878 6.554733 6.208335 5.498376 42 H 11.904210 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589506 5.146983 5.893665 44 H 11.355672 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838859 5.867987 6.893404 6.637281 46 H 4.588434 5.533687 4.471904 5.918518 3.687633 47 H 2.665328 8.940389 7.657957 8.959209 8.104046 48 H 2.666965 8.006615 6.670042 8.255218 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030785 4.588939 2.400734 0.000000 40 H 5.012714 6.203711 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555218 5.339185 4.216686 43 H 6.831245 5.669368 6.558938 8.232592 9.327579 44 H 7.099286 8.264029 3.743432 4.593960 6.582531 45 H 7.975083 6.751389 7.385578 9.197411 11.158007 46 H 5.407580 4.834064 4.361628 5.890340 9.428257 47 H 9.673622 8.510775 8.750567 10.620947 13.245279 48 H 7.710639 7.101347 6.423467 7.945968 11.846210 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390222 7.451965 0.000000 44 H 5.497805 4.153381 9.283157 0.000000 45 H 11.556145 9.167816 2.260226 10.223811 0.000000 46 H 8.356577 8.027194 4.769051 7.688046 4.279919 47 H 13.081590 11.124407 4.703254 11.485168 2.451354 48 H 10.378816 10.227754 6.322892 9.316656 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465277716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066958458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2217 2024. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003465 -0.000002080 2 9 0.000000202 -0.000003802 -0.000001386 3 9 0.000000382 -0.000000413 -0.000001580 4 8 -0.000000069 0.000001460 0.000000529 5 7 -0.000000925 -0.000001957 0.000003021 6 7 0.000000314 0.000000210 -0.000001254 7 7 -0.000000941 -0.000000293 0.000003923 8 7 -0.000001323 -0.000002604 0.000004978 9 7 -0.000000284 0.000005652 0.000001797 10 6 0.000000021 -0.000000390 -0.000000189 11 6 0.000000506 -0.000000711 -0.000002123 12 6 -0.000000394 -0.000001999 0.000001234 13 6 0.000000111 -0.000000402 -0.000000538 14 6 0.000000926 0.000001060 -0.000003447 15 6 0.000000452 -0.000001090 -0.000001817 16 6 0.000000196 -0.000002093 -0.000001149 17 6 0.000000167 0.000001321 -0.000000344 18 6 0.000000217 -0.000000568 -0.000001098 19 6 0.000000339 -0.000002149 -0.000001480 20 6 0.000000204 0.000001339 -0.000000715 21 6 -0.000000974 -0.000003231 0.000003407 22 6 0.000000274 -0.000002554 -0.000001399 23 6 0.000000307 -0.000000416 -0.000001204 24 6 0.000000164 0.000000750 -0.000000467 25 6 -0.000001428 -0.000000611 0.000005141 26 6 0.000000097 0.000000094 -0.000000378 27 6 0.000000087 0.000002699 0.000000052 28 6 -0.000000005 0.000001339 0.000000237 29 6 -0.000000051 0.000003964 0.000000618 30 6 -0.000000114 0.000003290 0.000000713 31 6 -0.000000046 0.000004644 0.000001246 32 1 0.000000643 -0.000002028 -0.000002786 33 1 -0.000000491 -0.000001721 0.000001716 34 1 -0.000000279 -0.000003459 0.000000591 35 1 0.000000804 0.000002356 -0.000002801 36 1 0.000000996 0.000001358 -0.000003686 37 1 0.000001265 0.000000760 -0.000004829 38 1 -0.000000431 0.000001524 0.000001870 39 1 0.000000093 0.000002670 0.000000046 40 1 0.000000367 -0.000003509 -0.000001923 41 1 0.000000232 0.000002680 -0.000000545 42 1 -0.000000872 -0.000004660 0.000002752 43 1 0.000000228 -0.000003505 -0.000001361 44 1 -0.000001579 0.000000348 0.000006228 45 1 0.000000151 -0.000001409 -0.000000781 46 1 0.000000124 0.000003200 -0.000000006 47 1 -0.000000018 0.000000838 0.000000247 48 1 -0.000000048 0.000005483 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -1.41D-11 DEPred=-2.63D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00240 0.00315 0.00384 0.00617 Eigenvalues --- 0.00760 0.00956 0.01406 0.01442 0.01591 Eigenvalues --- 0.01854 0.01928 0.01938 0.02105 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02224 0.02229 Eigenvalues --- 0.02239 0.02252 0.02255 0.02277 0.02287 Eigenvalues --- 0.02300 0.02316 0.02323 0.02332 0.02466 Eigenvalues --- 0.02515 0.02578 0.02682 0.03165 0.04111 Eigenvalues --- 0.04911 0.05196 0.05458 0.05570 0.05680 Eigenvalues --- 0.05790 0.06051 0.06308 0.06659 0.06901 Eigenvalues --- 0.07832 0.08265 0.08541 0.09220 0.12997 Eigenvalues --- 0.14861 0.15393 0.15715 0.15982 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16013 0.16022 Eigenvalues --- 0.16036 0.16123 0.16219 0.16952 0.17320 Eigenvalues --- 0.18809 0.19153 0.20506 0.22109 0.22416 Eigenvalues --- 0.22543 0.22816 0.23574 0.23932 0.24250 Eigenvalues --- 0.24699 0.24890 0.24940 0.25059 0.25132 Eigenvalues --- 0.25399 0.25587 0.25910 0.26276 0.27734 Eigenvalues --- 0.29067 0.29507 0.30287 0.31961 0.32675 Eigenvalues --- 0.33013 0.33597 0.34016 0.34550 0.34969 Eigenvalues --- 0.35010 0.35043 0.35302 0.35689 0.35893 Eigenvalues --- 0.35938 0.35974 0.36043 0.36130 0.36153 Eigenvalues --- 0.36165 0.36263 0.36484 0.36583 0.36662 Eigenvalues --- 0.38624 0.40201 0.41825 0.42448 0.42936 Eigenvalues --- 0.43914 0.44663 0.45255 0.45952 0.46689 Eigenvalues --- 0.47240 0.47624 0.47955 0.48299 0.48334 Eigenvalues --- 0.48762 0.49135 0.50265 0.52751 0.52940 Eigenvalues --- 0.53843 0.54752 0.55914 0.56963 0.60895 Eigenvalues --- 0.65861 0.66422 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.29881011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79453 0.20547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00000 -0.00000 -2.24632 D15 -0.17691 -0.00000 -0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00000 -0.00000 -0.00000 1.85359 D64 -1.27818 -0.00000 -0.00000 -0.00000 -0.00000 -1.27818 D65 -2.27089 -0.00000 -0.00000 -0.00000 -0.00000 -2.27089 D66 0.88052 -0.00000 -0.00000 -0.00000 -0.00000 0.88052 D67 -0.17795 -0.00000 -0.00000 -0.00000 -0.00000 -0.17795 D68 2.97346 -0.00000 -0.00000 -0.00000 -0.00000 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03718 -0.00000 -0.00001 0.00000 -0.00001 -3.03718 D90 0.10461 -0.00000 -0.00001 0.00000 -0.00001 0.10461 D91 0.10998 -0.00000 -0.00001 0.00000 -0.00001 0.10997 D92 -3.03142 -0.00000 -0.00001 0.00000 -0.00001 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.655727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589725 2.604816 2 9 0 -3.553213 -0.922586 1.742782 3 9 0 -6.929469 -0.949143 -1.488819 4 8 0 -0.781925 0.296180 -1.225490 5 7 0 -2.162968 1.985910 0.796603 6 7 0 1.557651 -1.052116 0.242963 7 7 0 -1.952321 2.722401 -0.314882 8 7 0 -3.770013 3.465084 0.788678 9 7 0 8.637566 0.813687 -1.740345 10 6 0 -1.499930 -0.193388 -0.121940 11 6 0 -0.867508 -1.557389 0.270762 12 6 0 -1.362012 0.809635 1.042962 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484140 -0.937957 15 6 0 0.486264 -1.378408 0.890778 16 6 0 -3.928670 -0.756610 0.453164 17 6 0 -3.409643 -0.235973 -1.795242 18 6 0 2.649080 -0.943731 1.072459 19 6 0 -5.261913 -0.947336 0.151708 20 6 0 -4.738702 -0.418093 -2.151156 21 6 0 -3.256411 2.432409 1.429543 22 6 0 2.388544 -1.197889 2.391557 23 6 0 -5.642525 -0.770701 -1.166590 24 6 0 3.943394 -0.573155 0.490919 25 6 0 -2.940974 3.596733 -0.270614 26 6 0 5.117471 -0.564197 1.250497 27 6 0 4.009616 -0.218110 -0.859917 28 6 0 6.324766 -0.207211 0.682295 29 6 0 5.212695 0.139678 -1.438550 30 6 0 6.379302 0.147860 -0.669335 31 6 0 7.625304 0.515420 -1.260760 32 1 0 -1.527377 -1.994835 1.021247 33 1 0 -0.315931 1.101868 1.117535 34 1 0 -1.683430 0.381061 1.987342 35 1 0 -0.090132 -2.060873 -1.669903 36 1 0 -1.751062 -2.613703 -1.398589 37 1 0 -0.399890 -3.460441 -0.633894 38 1 0 -1.005501 1.237553 -1.313772 39 1 0 -2.679807 0.034325 -2.543596 40 1 0 -5.973246 -1.219431 0.915812 41 1 0 -5.075235 -0.290677 -3.168998 42 1 0 -3.627197 1.983670 2.335890 43 1 0 3.062511 -1.175384 3.230306 44 1 0 -3.059331 4.354097 -1.027022 45 1 0 5.093022 -0.845610 2.293882 46 1 0 3.100963 -0.226711 -1.443279 47 1 0 7.228192 -0.204208 1.274671 48 1 0 5.256845 0.414181 -2.482586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531198 4.239820 6.277936 0.000000 5 N 4.945542 3.359671 6.046257 2.975119 0.000000 6 N 2.557852 5.327960 8.662613 3.073739 4.835196 7 N 5.860524 4.481381 6.295266 2.843516 1.349886 8 N 7.010916 4.495439 5.886812 4.798698 2.184174 9 N 9.332349 12.796950 15.668549 9.447735 11.156243 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549318 2.879531 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953266 4.165810 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283215 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238447 9.915078 4.311583 5.640452 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593792 21 C 5.787710 3.382633 5.783000 4.211385 1.339997 22 C 1.711771 5.983408 10.096760 5.036581 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058023 5.102004 6.627965 25 C 6.977610 4.985263 6.169044 4.057947 2.083026 26 C 4.699343 8.692040 12.360453 6.455512 7.727475 27 C 4.960116 8.029117 10.981508 4.832908 6.760367 28 C 6.069808 9.960465 13.451355 7.375507 8.767239 29 C 6.275436 9.385650 12.190989 6.000446 7.924954 30 C 6.751812 10.277112 13.379027 7.184322 8.859897 31 C 8.175441 11.663977 14.630050 8.410161 10.109666 32 H 2.791835 2.402985 6.047851 3.294280 4.037421 33 H 3.250089 3.869023 7.398555 2.521121 2.072697 34 H 3.180968 2.292464 6.432267 3.337995 2.055081 35 H 4.379221 4.993500 6.931469 2.496353 5.172693 36 H 4.822954 3.996978 5.440110 3.071906 5.113216 37 H 3.908823 4.693905 7.047901 3.822059 5.900636 38 H 5.136283 4.527644 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574598 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646089 2.967082 5.842499 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066244 6.574369 44 H 7.932417 5.979893 6.581458 4.657538 3.120478 45 H 4.431103 8.664122 12.603961 6.942958 7.931503 46 H 4.882446 7.410350 10.056518 3.923986 6.133656 47 H 6.770411 10.815447 14.444070 8.406138 9.655001 48 H 7.094788 9.861938 12.302540 6.169356 8.262993 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006205 2.252428 0.000000 9 N 7.585509 10.854531 12.937307 0.000000 10 C 3.196774 2.956977 4.400787 10.315147 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553921 12 C 3.553947 2.418860 3.593681 10.379710 1.543397 13 C 4.630224 3.287092 4.147060 11.736189 1.526371 14 C 2.979522 5.374655 6.881582 10.003984 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074232 4.237976 12.852533 2.558660 17 C 5.430872 3.614863 4.528172 12.092975 2.539440 18 C 1.375147 6.044678 7.792493 6.845608 4.382224 19 C 6.820979 4.963675 4.701164 14.137772 3.846536 20 C 6.765933 4.582415 4.965889 13.439145 3.828558 21 C 6.060122 2.197218 1.319437 12.415118 3.519537 22 C 2.308266 6.444889 7.889257 7.756890 4.737818 23 C 7.342246 5.152163 5.027052 14.379169 4.311112 24 C 2.445947 6.802166 8.711641 5.379324 5.490864 25 C 6.489467 1.320549 1.351569 11.998669 4.057553 26 C 3.731691 7.951987 9.769123 4.820246 6.768388 27 C 2.814968 6.669960 8.763928 4.822622 5.558805 28 C 4.861303 8.836694 10.742516 3.501495 7.865930 29 C 4.196094 7.698737 9.834019 3.503586 6.848629 30 C 5.051787 8.727534 10.776752 2.586532 7.905592 31 C 6.444747 9.874024 11.947969 1.159155 9.223297 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985771 2.712143 4.198050 9.402959 2.148451 34 H 3.949869 3.294604 3.911755 10.982067 2.193795 35 H 2.718793 5.308817 7.079714 9.189166 2.805569 36 H 4.010090 5.448755 6.768453 10.944743 2.747876 37 H 3.225038 6.382738 7.832263 10.058231 3.485085 38 H 3.773030 2.024604 4.126102 9.661800 1.926789 39 H 5.186648 3.566813 4.905376 11.372579 2.703402 40 H 7.562746 5.763722 5.178329 14.988816 4.705344 41 H 7.497762 5.193959 5.610040 13.831182 4.698599 42 H 6.362310 3.221417 2.146823 12.977249 3.912260 43 H 3.347241 7.273901 8.612717 7.729491 5.746107 44 H 7.221947 2.096436 2.142938 12.241762 4.891884 45 H 4.092403 8.317044 9.970011 5.620680 7.051851 46 H 2.430333 5.958710 8.113033 5.641334 4.786989 47 H 5.825668 9.765937 11.604327 3.480340 8.839160 48 H 4.823141 7.873938 10.074392 3.484222 7.183022 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368446 22 C 3.902421 4.462682 6.132464 4.768223 2.429732 23 C 5.048331 5.069751 2.784765 5.167173 6.493391 24 C 4.915482 5.510371 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570698 4.715975 27 C 5.182513 5.790647 6.990124 5.292932 4.101858 28 C 7.329471 7.762127 9.367884 7.628171 5.958463 29 C 6.539927 7.059286 8.253776 6.554729 5.483567 30 C 7.503860 7.955994 9.365212 7.626015 6.284214 31 C 8.875243 9.282540 10.661067 8.923808 7.692958 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149353 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706560 3.898857 2.123257 3.543496 4.880035 40 H 5.157409 5.039520 3.415613 5.663719 6.461515 41 H 5.580454 5.721828 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751076 6.231004 5.505677 43 H 4.934560 5.319885 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780273 8.538392 6.894975 4.845080 46 H 4.522986 5.212825 6.146653 4.512152 3.689293 47 H 8.269177 8.652928 10.348888 8.608955 6.854175 48 H 6.998265 7.509670 8.503005 6.866302 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188435 6.811803 4.132503 4.810817 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076530 25 C 4.522277 4.151359 7.325870 5.119929 4.784045 26 C 9.083250 9.060681 2.503737 10.444412 10.427691 27 C 8.064152 7.478005 2.472178 9.355020 8.845358 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377977 8.637885 3.748474 10.650255 9.992458 30 C 10.408283 9.860956 4.259105 11.721410 11.230589 31 C 11.749464 11.073406 5.686461 13.046650 12.431126 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602471 5.440109 5.705745 34 H 2.947728 4.203390 4.621984 4.235531 5.205814 35 H 4.576340 3.790135 4.033836 5.595136 4.953740 36 H 3.408776 2.926059 5.315650 4.184050 3.783260 37 H 4.576536 4.561198 4.306006 5.529207 5.512101 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694721 7.039716 4.004215 5.209366 43 H 7.534222 8.247873 2.209275 8.878390 9.507500 44 H 5.391292 4.667079 8.066025 5.860543 5.182448 45 H 9.207990 9.454518 2.733927 10.574684 10.798330 46 H 7.300207 6.520119 2.654666 8.544061 7.873885 47 H 11.200696 11.071987 4.642849 12.562484 12.449441 48 H 9.714065 8.717979 4.613319 10.928747 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858220 2.533826 9.730170 0.000000 25 C 2.084631 7.647177 5.213025 8.084703 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195959 27 C 8.066104 3.762968 9.672810 1.398286 7.950535 28 C 9.966189 4.404187 12.122375 2.416914 10.061410 29 C 9.230836 4.943140 10.896723 2.417045 8.932952 30 C 10.122817 5.206367 12.067119 2.792795 9.945917 31 C 11.372084 6.610485 13.330351 4.220170 11.050842 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771763 6.090677 4.619545 3.878423 34 H 2.644511 4.386051 5.191173 5.900082 4.125571 35 H 6.310426 4.835704 5.722494 4.811630 6.487974 36 H 5.977261 5.788443 4.312072 6.337263 6.423218 37 H 6.866088 4.695515 5.916392 5.335329 7.509513 38 H 3.744336 5.583940 5.055368 5.570201 3.224897 39 H 4.676442 7.180687 3.364805 7.310548 4.233840 40 H 4.580508 8.491044 2.155722 9.946756 5.813581 41 H 5.645344 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805480 4.890345 8.200922 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430385 44 H 3.125130 8.496504 5.740726 8.695983 1.076922 45 H 9.011410 2.729074 11.279737 2.155586 9.531849 46 H 7.465938 4.019539 8.764763 2.137951 7.245611 47 H 10.812152 5.065277 13.112438 3.397100 10.965719 48 H 9.584025 5.880748 11.042286 3.397311 9.067839 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485674 8.364496 33 H 5.684656 4.935891 6.782476 6.166448 6.994940 34 H 6.905702 6.393487 8.135135 7.703996 8.492348 35 H 6.155315 4.567251 7.079535 5.745948 6.908923 36 H 7.641654 6.262144 8.679878 7.488432 8.617475 37 H 6.510026 5.477914 7.585306 6.716356 7.679749 38 H 6.878413 5.241788 7.733333 6.315605 7.492533 39 H 8.692003 6.902672 9.568022 7.970183 9.251660 40 H 11.115096 10.188886 12.341808 11.511537 12.528673 41 H 11.112966 9.373987 12.033265 10.441320 11.732308 42 H 9.172728 8.566326 10.323561 9.787257 10.608091 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810036 8.420393 10.573011 9.292852 10.339640 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310440 3.326626 0.000000 34 H 9.860059 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677294 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977982 2.481677 4.887659 4.824468 1.768631 38 H 8.661125 4.021567 2.530843 3.477143 3.441561 39 H 10.395789 4.260715 4.486807 4.652139 3.443779 40 H 13.880481 4.514213 6.118361 4.702369 6.481125 41 H 12.868366 5.748879 6.554733 6.208335 5.498375 42 H 11.904219 4.686793 3.636819 2.543240 6.701905 43 H 6.621750 5.159313 4.589504 5.146984 5.893666 44 H 11.355681 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838860 5.867984 6.893402 6.637284 46 H 4.588434 5.533686 4.471918 5.918528 3.687627 47 H 2.665328 8.940389 7.657957 8.959210 8.104047 48 H 2.666965 8.006615 6.670054 8.255228 5.947816 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030786 4.588940 2.400734 0.000000 40 H 5.012712 6.203710 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213055 6.990957 4.555218 5.339183 4.216684 43 H 6.831245 5.669369 6.558935 8.232592 9.327579 44 H 7.099286 8.264029 3.743433 4.593959 6.582532 45 H 7.975085 6.751392 7.385575 9.197410 11.158007 46 H 5.407576 4.834054 4.361638 5.890343 9.428260 47 H 9.673623 8.510776 8.750566 10.620946 13.245280 48 H 7.710635 7.101338 6.423477 7.945972 11.846213 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390222 7.451966 0.000000 44 H 5.497805 4.153381 9.283155 0.000000 45 H 11.556144 9.167814 2.260225 10.223806 0.000000 46 H 8.356579 8.027206 4.769052 7.688062 4.279919 47 H 13.081589 11.124409 4.703253 11.485167 2.451354 48 H 10.378818 10.227767 6.322892 9.316673 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463901523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065582271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000003466 -0.000002096 2 9 0.000000208 -0.000003803 -0.000001355 3 9 0.000000394 -0.000000414 -0.000001569 4 8 -0.000000078 0.000001464 0.000000536 5 7 -0.000000802 -0.000001918 0.000002882 6 7 0.000000334 0.000000226 -0.000001284 7 7 -0.000001033 -0.000000277 0.000003946 8 7 -0.000001363 -0.000002509 0.000004932 9 7 -0.000000219 0.000005682 0.000001765 10 6 0.000000033 -0.000000382 -0.000000197 11 6 0.000000516 -0.000000704 -0.000002129 12 6 -0.000000395 -0.000001993 0.000001248 13 6 0.000000140 -0.000000392 -0.000000591 14 6 0.000000925 0.000001060 -0.000003449 15 6 0.000000414 -0.000001105 -0.000001782 16 6 0.000000206 -0.000002102 -0.000001131 17 6 0.000000146 0.000001314 -0.000000361 18 6 0.000000232 -0.000000568 -0.000001058 19 6 0.000000307 -0.000002150 -0.000001478 20 6 0.000000226 0.000001338 -0.000000693 21 6 -0.000001006 -0.000003258 0.000003475 22 6 0.000000274 -0.000002560 -0.000001418 23 6 0.000000300 -0.000000399 -0.000001265 24 6 0.000000159 0.000000748 -0.000000462 25 6 -0.000001334 -0.000000704 0.000005149 26 6 0.000000137 0.000000085 -0.000000386 27 6 0.000000110 0.000002721 0.000000030 28 6 0.000000018 0.000001364 0.000000100 29 6 0.000000070 0.000003989 0.000000677 30 6 -0.000000021 0.000003317 0.000000684 31 6 -0.000000337 0.000004549 0.000001387 32 1 0.000000637 -0.000002027 -0.000002785 33 1 -0.000000509 -0.000001720 0.000001716 34 1 -0.000000283 -0.000003470 0.000000612 35 1 0.000000807 0.000002359 -0.000002805 36 1 0.000000997 0.000001361 -0.000003683 37 1 0.000001266 0.000000760 -0.000004827 38 1 -0.000000429 0.000001510 0.000001873 39 1 0.000000081 0.000002656 0.000000063 40 1 0.000000355 -0.000003507 -0.000001911 41 1 0.000000238 0.000002674 -0.000000530 42 1 -0.000000894 -0.000004681 0.000002809 43 1 0.000000221 -0.000003507 -0.000001369 44 1 -0.000001586 0.000000346 0.000006232 45 1 0.000000146 -0.000001430 -0.000000787 46 1 0.000000110 0.000003213 -0.000000003 47 1 -0.000000055 0.000000817 0.000000236 48 1 -0.000000071 0.000005492 0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000020 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -2.55D-11 DEPred=-1.66D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00235 0.00345 0.00373 0.00603 Eigenvalues --- 0.00762 0.00962 0.01397 0.01442 0.01589 Eigenvalues --- 0.01855 0.01927 0.01934 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02210 0.02222 0.02229 Eigenvalues --- 0.02239 0.02252 0.02255 0.02278 0.02283 Eigenvalues --- 0.02300 0.02316 0.02323 0.02332 0.02467 Eigenvalues --- 0.02514 0.02577 0.02680 0.03144 0.04094 Eigenvalues --- 0.04912 0.05219 0.05460 0.05572 0.05680 Eigenvalues --- 0.05789 0.06056 0.06327 0.06604 0.06899 Eigenvalues --- 0.07832 0.08208 0.08546 0.09231 0.12925 Eigenvalues --- 0.14811 0.15362 0.15711 0.15980 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16022 Eigenvalues --- 0.16037 0.16126 0.16215 0.16921 0.17336 Eigenvalues --- 0.18770 0.19217 0.20555 0.22099 0.22409 Eigenvalues --- 0.22486 0.22808 0.23566 0.23942 0.24221 Eigenvalues --- 0.24707 0.24911 0.24944 0.25060 0.25128 Eigenvalues --- 0.25408 0.25607 0.25911 0.26288 0.27842 Eigenvalues --- 0.28959 0.29484 0.30302 0.31950 0.32650 Eigenvalues --- 0.33024 0.33652 0.33913 0.34543 0.34969 Eigenvalues --- 0.35010 0.35041 0.35298 0.35661 0.35890 Eigenvalues --- 0.35938 0.35971 0.36044 0.36123 0.36142 Eigenvalues --- 0.36164 0.36266 0.36484 0.36586 0.36652 Eigenvalues --- 0.38631 0.40303 0.41827 0.42465 0.42931 Eigenvalues --- 0.43922 0.44437 0.45222 0.45962 0.46644 Eigenvalues --- 0.47241 0.47583 0.47995 0.48303 0.48329 Eigenvalues --- 0.48796 0.49139 0.50290 0.52700 0.52942 Eigenvalues --- 0.53805 0.54779 0.55908 0.56874 0.60920 Eigenvalues --- 0.65895 0.66415 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.77625274D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46965484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00003 0.00003 -3.03715 D90 0.10461 0.00000 0.00000 0.00003 0.00003 0.10464 D91 0.10997 0.00000 0.00000 0.00004 0.00004 0.11001 D92 -3.03142 0.00000 0.00000 0.00004 0.00004 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.709407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589748 2.604817 2 9 0 -3.553209 -0.922565 1.742790 3 9 0 -6.929475 -0.949137 -1.488799 4 8 0 -0.781924 0.296160 -1.225502 5 7 0 -2.162950 1.985912 0.796585 6 7 0 1.557646 -1.052121 0.242967 7 7 0 -1.952304 2.722394 -0.314907 8 7 0 -3.769991 3.465092 0.788653 9 7 0 8.637550 0.813733 -1.740333 10 6 0 -1.499927 -0.193396 -0.121945 11 6 0 -0.867511 -1.557397 0.270765 12 6 0 -1.361999 0.809635 1.042949 13 6 0 -2.968106 -0.399166 -0.485151 14 6 0 -0.773083 -2.484155 -0.937949 15 6 0 0.486260 -1.378419 0.890781 16 6 0 -3.928669 -0.756599 0.453172 17 6 0 -3.409646 -0.235988 -1.795241 18 6 0 2.649077 -0.943741 1.072462 19 6 0 -5.261914 -0.947321 0.151722 20 6 0 -4.738707 -0.418105 -2.151149 21 6 0 -3.256389 2.432421 1.429524 22 6 0 2.388543 -1.197909 2.391559 23 6 0 -5.642529 -0.770698 -1.166577 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940954 3.596730 -0.270643 26 6 0 5.117473 -0.564240 1.250490 27 6 0 4.009600 -0.218058 -0.859900 28 6 0 6.324766 -0.207242 0.682290 29 6 0 5.212676 0.139742 -1.438530 30 6 0 6.379291 0.147883 -0.669326 31 6 0 7.625290 0.515456 -1.260749 32 1 0 -1.527383 -1.994836 1.021252 33 1 0 -0.315916 1.101863 1.117514 34 1 0 -1.683415 0.381070 1.987334 35 1 0 -0.090134 -2.060895 -1.669896 36 1 0 -1.751068 -2.613716 -1.398582 37 1 0 -0.399902 -3.460456 -0.633880 38 1 0 -1.005497 1.237533 -1.313790 39 1 0 -2.679811 0.034299 -2.543600 40 1 0 -5.973247 -1.219405 0.915831 41 1 0 -5.075242 -0.290697 -3.168991 42 1 0 -3.627175 1.983689 2.335876 43 1 0 3.062511 -1.175407 3.230307 44 1 0 -3.059310 4.354088 -1.027057 45 1 0 5.093032 -0.845698 2.293863 46 1 0 3.100941 -0.226628 -1.443252 47 1 0 7.228198 -0.204272 1.274656 48 1 0 5.256819 0.414287 -2.482556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945556 3.359668 6.046259 2.975119 0.000000 6 N 2.557852 5.327954 8.662612 3.073736 4.835181 7 N 5.860540 4.481378 6.295267 2.843516 1.349886 8 N 7.010930 4.495432 5.886811 4.798697 2.184174 9 N 9.332348 12.796932 15.668543 9.447721 11.156198 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549332 2.879530 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953260 4.165817 6.368743 2.795160 4.992178 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204051 1.353377 3.579548 3.718635 3.279796 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238440 9.915076 4.311584 5.640441 19 C 6.511870 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125909 4.593795 21 C 5.787722 3.382627 5.783001 4.211384 1.339997 22 C 1.711771 5.983404 10.096758 5.036589 5.778992 23 C 7.455128 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608431 11.058020 5.102000 6.627943 25 C 6.977626 4.985258 6.169044 4.057946 2.083026 26 C 4.699344 8.692036 12.360454 6.455518 7.727475 27 C 4.960115 8.029097 10.981500 4.832886 6.760311 28 C 6.069808 9.960458 13.451354 7.375509 8.767229 29 C 6.275435 9.385629 12.190981 6.000423 7.924894 30 C 6.751811 10.277097 13.379022 7.184311 8.859861 31 C 8.175440 11.663961 14.630045 8.410147 10.109624 32 H 2.791834 2.402988 6.047846 3.294280 4.037423 33 H 3.250109 3.869023 7.398556 2.521120 2.072697 34 H 3.180977 2.292465 6.432270 3.337995 2.055081 35 H 4.379215 4.993506 6.931478 2.496351 5.172692 36 H 4.822950 3.996989 5.440116 3.071900 5.113216 37 H 3.908812 4.693911 7.047903 3.822058 5.900636 38 H 5.136297 4.527642 6.317094 0.971578 2.520605 39 H 6.388347 4.477896 4.487694 2.325495 3.902918 40 H 6.928406 2.574599 2.601858 5.816534 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421272 42 H 5.646098 2.967076 5.842499 4.860722 2.124471 43 H 2.444569 6.785601 11.052644 6.066253 6.574373 44 H 7.932434 5.979888 6.581457 4.657537 3.120478 45 H 4.431104 8.664125 12.603964 6.942974 7.931528 46 H 4.882443 7.410324 10.056507 3.923947 6.133576 47 H 6.770412 10.815443 14.444071 8.406145 9.655005 48 H 7.094786 9.861912 12.302529 6.169323 8.262913 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006190 2.252428 0.000000 9 N 7.585508 10.854484 12.937254 0.000000 10 C 3.196768 2.956977 4.400786 10.315131 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553920 12 C 3.553932 2.418860 3.593681 10.379675 1.543397 13 C 4.630220 3.287092 4.147058 11.736177 1.526371 14 C 2.979527 5.374654 6.881581 10.003994 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074231 4.237972 12.852519 2.558660 17 C 5.430870 3.614866 4.528173 12.092967 2.539440 18 C 1.375147 6.044671 7.792482 6.845608 4.382221 19 C 6.820975 4.963675 4.701160 14.137760 3.846536 20 C 6.765932 4.582418 4.965890 13.439139 3.828558 21 C 6.060106 2.197218 1.319437 12.415069 3.519536 22 C 2.308266 6.444896 7.889260 7.756889 4.737821 23 C 7.342243 5.152164 5.027051 14.379162 4.311112 24 C 2.445947 6.802147 8.711619 5.379324 5.490857 25 C 6.489453 1.320549 1.351569 11.998617 4.057551 26 C 3.731689 7.951993 9.769126 4.820246 6.768390 27 C 2.814969 6.669901 8.763866 4.822621 5.558784 28 C 4.861302 8.836688 10.742507 3.501494 7.865927 29 C 4.196095 7.698673 9.833951 3.503585 6.848607 30 C 5.051787 8.727496 10.776711 2.586531 7.905579 31 C 6.444746 9.873981 11.947921 1.159155 9.223282 32 H 3.318410 4.921193 5.907132 10.901389 2.133739 33 H 2.985751 2.712143 4.198051 9.402918 2.148450 34 H 3.949852 3.294604 3.911755 10.982031 2.193796 35 H 2.718796 5.308816 7.079714 9.189174 2.805569 36 H 4.010093 5.448753 6.768453 10.944751 2.747875 37 H 3.225048 6.382737 7.832262 10.058254 3.485085 38 H 3.773024 2.024604 4.126101 9.661775 1.926789 39 H 5.186646 3.566818 4.905379 11.372573 2.703401 40 H 7.562742 5.763721 5.178323 14.988804 4.705344 41 H 7.497762 5.193964 5.610043 13.831179 4.698599 42 H 6.362293 3.221417 2.146823 12.977201 3.912259 43 H 3.347241 7.273910 8.612722 7.729489 5.746110 44 H 7.221934 2.096436 2.142938 12.241708 4.891883 45 H 4.092400 8.317074 9.970042 5.620681 7.051861 46 H 2.430335 5.958622 8.112946 5.641334 4.786955 47 H 5.825666 9.765946 11.604335 3.480340 8.839162 48 H 4.823142 7.873849 10.074299 3.484221 7.182992 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857122 4.479929 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377662 5.854524 4.257441 2.213532 19 C 4.438145 4.369269 2.442874 4.868146 5.811502 20 C 4.706358 4.807469 2.431242 4.633206 6.121750 21 C 4.792505 2.524201 3.430302 5.995370 5.368442 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069753 2.784765 5.167177 6.493390 24 C 4.915481 5.510352 6.982245 5.285706 3.572123 25 C 5.581873 3.462156 4.001741 6.490156 6.151976 26 C 6.145427 6.626777 8.271414 6.570692 4.715974 27 C 5.182513 5.790601 6.990108 5.292952 4.101858 28 C 7.329470 7.762117 9.367882 7.628169 5.958462 29 C 6.539927 7.059238 8.253760 6.554748 5.483567 30 C 7.503859 7.955964 9.365202 7.626024 6.284214 31 C 8.875242 9.282506 10.661056 8.923818 7.692957 32 H 1.090878 2.809427 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714768 1.085744 2.893507 4.194699 3.000953 35 H 2.150346 4.149350 3.528128 1.086882 2.712023 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747831 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663727 6.461512 41 H 5.580452 5.721831 3.413911 5.319529 6.971026 42 H 4.941631 2.860260 3.751075 6.231004 5.505671 43 H 4.934560 5.319888 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784914 7.210849 7.007910 45 H 6.334629 6.780290 8.538399 6.894959 4.845077 46 H 4.522987 5.212760 6.146629 4.512185 3.689293 47 H 8.269175 8.652929 10.348889 8.608947 6.854174 48 H 6.998266 7.509609 8.502983 6.866330 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188437 6.811790 4.132500 4.810819 22 C 6.622632 7.216202 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874284 7.707616 1.466548 9.219145 9.076529 25 C 4.522274 4.151361 7.325862 5.119926 4.784047 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064136 7.477994 2.472177 9.355008 8.845350 28 C 10.270696 10.044788 3.769000 11.622408 11.422490 29 C 9.377961 8.637873 3.748474 10.650241 9.992450 30 C 10.408272 9.860950 4.259104 11.721401 11.230584 31 C 11.749451 11.073399 5.686460 13.046639 12.431121 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116699 4.454790 3.602458 5.440110 5.705746 34 H 2.947729 4.203393 4.621969 4.235534 5.205817 35 H 4.576347 3.790139 4.033836 5.595144 4.953746 36 H 3.408785 2.926057 5.315651 4.184059 3.783260 37 H 4.576540 4.561197 4.306011 5.529211 5.512100 38 H 3.955206 2.860594 4.879350 5.003838 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338361 4.694722 7.039701 4.004213 5.209367 43 H 7.534220 8.247876 2.209274 8.878386 9.507501 44 H 5.391288 4.667081 8.066018 5.860539 5.182449 45 H 9.207995 9.454525 2.733926 10.574687 10.798336 46 H 7.300185 6.520101 2.654665 8.544043 7.873872 47 H 11.200695 11.071991 4.642849 12.562483 12.449445 48 H 9.714044 8.717962 4.613319 10.928729 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763756 8.794371 0.000000 24 C 7.858197 2.533826 9.730167 0.000000 25 C 2.084631 7.647184 5.213025 8.084683 0.000000 26 C 8.895707 3.025002 11.030072 1.398391 9.195965 27 C 8.066046 3.762966 9.672800 1.398285 7.950474 28 C 9.966178 4.404188 12.122374 2.416914 10.061404 29 C 9.230774 4.943139 10.896713 2.417045 8.932884 30 C 10.122777 5.206366 12.067113 2.792794 9.945876 31 C 11.372039 6.610484 13.330344 4.220170 11.050795 32 H 4.770404 4.224608 4.818666 5.677302 5.910396 33 H 3.242548 3.771768 6.090678 4.619521 3.878423 34 H 2.644512 4.386047 5.191176 5.900060 4.125571 35 H 6.310425 4.835700 5.722502 4.811633 6.487974 36 H 5.977263 5.788441 4.312078 6.337266 6.423216 37 H 6.866088 4.695511 5.916393 5.335340 7.509511 38 H 3.744335 5.583949 5.055367 5.570193 3.224896 39 H 4.676445 7.180692 3.364805 7.310547 4.233844 40 H 4.580505 8.491040 2.155721 9.946750 5.813577 41 H 5.645347 9.351515 2.135856 9.737066 5.297895 42 H 1.077179 6.805478 4.890345 8.200898 3.141137 43 H 7.495848 1.076215 9.760845 2.939876 8.430393 44 H 3.125130 8.496511 5.740725 8.695964 1.076922 45 H 9.011436 2.729077 11.279741 2.155586 9.531883 46 H 7.465857 4.019536 8.764749 2.137951 7.245520 47 H 10.812155 5.065279 13.112440 3.397100 10.965729 48 H 9.583942 5.880746 11.042272 3.397311 9.067744 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684655 4.935833 6.782465 6.166390 6.994903 34 H 6.905696 6.393443 8.135122 7.703951 8.492317 35 H 6.155307 4.567271 7.079531 5.745967 6.908930 36 H 7.641649 6.262160 8.679875 7.488448 8.617481 37 H 6.510019 5.477950 7.585306 6.716392 7.679768 38 H 6.878421 5.241751 7.733334 6.315566 7.492514 39 H 8.692008 6.902662 9.568025 7.970172 9.251656 40 H 11.115094 10.188873 12.341804 11.511523 12.528663 41 H 11.112970 9.373982 12.033267 10.441314 11.732306 42 H 9.172725 8.566271 10.323548 9.787198 10.608053 43 H 2.918231 4.306192 4.251123 5.305739 5.287652 44 H 9.810044 8.420330 10.573007 9.292781 10.339600 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310401 3.326629 0.000000 34 H 9.860025 2.569551 1.773748 0.000000 35 H 8.144492 3.051610 4.221809 4.677293 0.000000 36 H 9.885686 2.507717 4.711255 4.520812 1.771418 37 H 8.978003 2.481677 4.887657 4.824468 1.768631 38 H 8.661102 4.021567 2.530843 3.477143 3.441560 39 H 10.395783 4.260710 4.486808 4.652141 3.443781 40 H 13.880469 4.514212 6.118361 4.702371 6.481134 41 H 12.868364 5.748872 6.554734 6.208338 5.498381 42 H 11.904175 4.686793 3.636820 2.543241 6.701905 43 H 6.621749 5.159313 4.589512 5.146981 5.893662 44 H 11.355632 6.844794 4.764700 5.173443 7.097976 45 H 4.571688 6.838856 5.868007 6.893414 6.637266 46 H 4.588434 5.533690 4.471836 5.918469 3.687664 47 H 2.665327 8.940388 7.657959 8.959206 8.104037 48 H 2.666965 8.006618 6.669980 8.255172 5.947844 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785408 0.000000 39 H 3.030778 4.588936 2.400736 0.000000 40 H 5.012724 6.203715 5.973801 4.938234 0.000000 41 H 4.425031 6.191362 4.726531 2.496964 4.284237 42 H 6.213057 6.990956 4.555217 5.339185 4.216681 43 H 6.831243 5.669365 6.558947 8.232597 9.327574 44 H 7.099283 8.264027 3.743431 4.593963 6.582528 45 H 7.975070 6.751368 7.385598 9.197420 11.158008 46 H 5.407603 4.834111 4.361577 5.890326 9.428242 47 H 9.673615 8.510767 8.750576 10.620952 13.245278 48 H 7.710660 7.101389 6.423421 7.945955 11.846195 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390224 7.451965 0.000000 44 H 5.497809 4.153381 9.283165 0.000000 45 H 11.556150 9.167835 2.260233 10.223843 0.000000 46 H 8.356569 8.027132 4.769047 7.687969 4.279918 47 H 13.081594 11.124409 4.703257 11.485179 2.451355 48 H 10.378809 10.227690 6.322888 9.316572 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471472751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073153436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3108. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2425 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3108. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000003469 -0.000002111 2 9 0.000000225 -0.000003805 -0.000001346 3 9 0.000000373 -0.000000412 -0.000001585 4 8 -0.000000050 0.000001500 0.000000500 5 7 -0.000000823 -0.000001986 0.000002789 6 7 0.000000326 0.000000229 -0.000001226 7 7 -0.000001071 -0.000000183 0.000003971 8 7 -0.000001294 -0.000002467 0.000004888 9 7 -0.000000261 0.000005650 0.000001795 10 6 0.000000037 -0.000000379 -0.000000183 11 6 0.000000525 -0.000000671 -0.000002106 12 6 -0.000000355 -0.000002030 0.000001274 13 6 0.000000131 -0.000000395 -0.000000601 14 6 0.000000920 0.000001038 -0.000003474 15 6 0.000000422 -0.000001101 -0.000001800 16 6 0.000000238 -0.000002081 -0.000001108 17 6 0.000000128 0.000001333 -0.000000389 18 6 0.000000289 -0.000000578 -0.000001035 19 6 0.000000251 -0.000002161 -0.000001495 20 6 0.000000234 0.000001334 -0.000000698 21 6 -0.000001027 -0.000003294 0.000003494 22 6 0.000000280 -0.000002536 -0.000001453 23 6 0.000000337 -0.000000399 -0.000001258 24 6 0.000000124 0.000000732 -0.000000442 25 6 -0.000001343 -0.000000746 0.000005153 26 6 0.000000120 0.000000102 -0.000000388 27 6 0.000000076 0.000002706 0.000000023 28 6 -0.000000054 0.000001333 0.000000255 29 6 -0.000000029 0.000003953 0.000000635 30 6 -0.000000042 0.000003309 0.000000683 31 6 -0.000000122 0.000004635 0.000001256 32 1 0.000000655 -0.000002038 -0.000002775 33 1 -0.000000487 -0.000001730 0.000001726 34 1 -0.000000322 -0.000003471 0.000000611 35 1 0.000000797 0.000002352 -0.000002796 36 1 0.000000991 0.000001355 -0.000003687 37 1 0.000001260 0.000000759 -0.000004828 38 1 -0.000000426 0.000001516 0.000001884 39 1 0.000000078 0.000002664 0.000000072 40 1 0.000000370 -0.000003516 -0.000001896 41 1 0.000000227 0.000002680 -0.000000527 42 1 -0.000000926 -0.000004683 0.000002846 43 1 0.000000223 -0.000003503 -0.000001367 44 1 -0.000001588 0.000000343 0.000006243 45 1 0.000000154 -0.000001404 -0.000000776 46 1 0.000000129 0.000003197 -0.000000012 47 1 -0.000000025 0.000000832 0.000000261 48 1 -0.000000065 0.000005485 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000024 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= -1.36D-12 DEPred=-5.71D-12 R= 2.39D-01 Trust test= 2.39D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00138 0.00241 0.00320 0.00380 0.00610 Eigenvalues --- 0.00762 0.00958 0.01407 0.01441 0.01591 Eigenvalues --- 0.01855 0.01928 0.01935 0.02104 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02223 0.02229 Eigenvalues --- 0.02239 0.02252 0.02255 0.02278 0.02285 Eigenvalues --- 0.02300 0.02316 0.02323 0.02332 0.02467 Eigenvalues --- 0.02515 0.02580 0.02683 0.03156 0.04112 Eigenvalues --- 0.04913 0.05209 0.05462 0.05573 0.05680 Eigenvalues --- 0.05790 0.06059 0.06318 0.06639 0.06893 Eigenvalues --- 0.07841 0.08254 0.08531 0.09217 0.12989 Eigenvalues --- 0.14808 0.15410 0.15720 0.15980 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16023 Eigenvalues --- 0.16037 0.16125 0.16221 0.16943 0.17327 Eigenvalues --- 0.18816 0.19174 0.20606 0.22106 0.22426 Eigenvalues --- 0.22534 0.22816 0.23568 0.23955 0.24234 Eigenvalues --- 0.24706 0.24905 0.24941 0.25063 0.25129 Eigenvalues --- 0.25407 0.25592 0.25912 0.26298 0.27792 Eigenvalues --- 0.29006 0.29503 0.30312 0.31961 0.32661 Eigenvalues --- 0.33008 0.33627 0.33956 0.34548 0.34968 Eigenvalues --- 0.35010 0.35040 0.35303 0.35669 0.35889 Eigenvalues --- 0.35938 0.35971 0.36045 0.36131 0.36146 Eigenvalues --- 0.36167 0.36259 0.36482 0.36594 0.36652 Eigenvalues --- 0.38647 0.40212 0.41841 0.42482 0.42937 Eigenvalues --- 0.43952 0.44579 0.45206 0.45970 0.46655 Eigenvalues --- 0.47238 0.47631 0.47977 0.48303 0.48337 Eigenvalues --- 0.48779 0.49140 0.50267 0.52645 0.52947 Eigenvalues --- 0.53802 0.54747 0.55921 0.56934 0.60911 Eigenvalues --- 0.65859 0.66405 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.23722013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38252770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00005 -0.00005 -3.03720 D90 0.10464 -0.00000 0.00000 -0.00005 -0.00005 0.10459 D91 0.11001 -0.00000 0.00000 -0.00005 -0.00005 0.10995 D92 -3.03138 -0.00000 0.00000 -0.00006 -0.00006 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.162512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589714 2.604816 2 9 0 -3.553215 -0.922598 1.742778 3 9 0 -6.929466 -0.949145 -1.488829 4 8 0 -0.781925 0.296190 -1.225484 5 7 0 -2.162978 1.985909 0.796613 6 7 0 1.557653 -1.052114 0.242961 7 7 0 -1.952328 2.722406 -0.314869 8 7 0 -3.770027 3.465079 0.788688 9 7 0 8.637575 0.813663 -1.740353 10 6 0 -1.499931 -0.193384 -0.121937 11 6 0 -0.867506 -1.557384 0.270761 12 6 0 -1.362019 0.809634 1.042969 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773073 -2.484132 -0.937961 15 6 0 0.486266 -1.378403 0.890777 16 6 0 -3.928670 -0.756616 0.453160 17 6 0 -3.409641 -0.235965 -1.795243 18 6 0 2.649083 -0.943726 1.072457 19 6 0 -5.261912 -0.947343 0.151701 20 6 0 -4.738699 -0.418086 -2.151159 21 6 0 -3.256424 2.432402 1.429550 22 6 0 2.388545 -1.197879 2.391557 23 6 0 -5.642523 -0.770702 -1.166597 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940984 3.596735 -0.270601 26 6 0 5.117471 -0.564175 1.250500 27 6 0 4.009625 -0.218136 -0.859927 28 6 0 6.324767 -0.207195 0.682297 29 6 0 5.212705 0.139645 -1.438560 30 6 0 6.379308 0.147849 -0.669340 31 6 0 7.625311 0.515402 -1.260767 32 1 0 -1.527373 -1.994834 1.021246 33 1 0 -0.315939 1.101870 1.117547 34 1 0 -1.683440 0.381056 1.987347 35 1 0 -0.090131 -2.060862 -1.669906 36 1 0 -1.751059 -2.613696 -1.398592 37 1 0 -0.399884 -3.460433 -0.633901 38 1 0 -1.005501 1.237564 -1.313761 39 1 0 -2.679805 0.034340 -2.543594 40 1 0 -5.973246 -1.219445 0.915803 41 1 0 -5.075231 -0.290665 -3.169001 42 1 0 -3.627213 1.983658 2.335894 43 1 0 3.062512 -1.175373 3.230306 44 1 0 -3.059339 4.354102 -1.027005 45 1 0 5.093018 -0.845565 2.293891 46 1 0 3.100975 -0.226752 -1.443292 47 1 0 7.228189 -0.204176 1.274677 48 1 0 5.256859 0.414128 -2.482602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531192 4.239820 6.277936 0.000000 5 N 4.945536 3.359673 6.046255 2.975118 0.000000 6 N 2.557851 5.327964 8.662615 3.073740 4.835205 7 N 5.860516 4.481384 6.295266 2.843517 1.349886 8 N 7.010911 4.495443 5.886809 4.798698 2.184174 9 N 9.332349 12.796959 15.668552 9.447742 11.156267 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549312 2.879532 6.363943 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824838 14 C 3.953269 4.165806 6.368737 2.795164 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195070 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238451 9.915080 4.311581 5.640459 19 C 6.511873 2.334905 2.339247 4.849052 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593788 21 C 5.787705 3.382636 5.782995 4.211384 1.339997 22 C 1.711771 5.983411 10.096761 5.036576 5.778989 23 C 7.455130 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608447 11.058025 5.102005 6.627976 25 C 6.977603 4.985267 6.169043 4.057947 2.083026 26 C 4.699343 8.692042 12.360454 6.455509 7.727475 27 C 4.960117 8.029127 10.981511 4.832919 6.760396 28 C 6.069808 9.960469 13.451356 7.375506 8.767245 29 C 6.275437 9.385661 12.190993 6.000457 7.924984 30 C 6.751812 10.277120 13.379029 7.184327 8.859917 31 C 8.175441 11.663986 14.630052 8.410167 10.109688 32 H 2.791836 2.402984 6.047854 3.294280 4.037421 33 H 3.250079 3.869023 7.398554 2.521122 2.072697 34 H 3.180965 2.292464 6.432265 3.337996 2.055081 35 H 4.379224 4.993497 6.931465 2.496354 5.172694 36 H 4.822957 3.996971 5.440107 3.071909 5.113215 37 H 3.908829 4.693901 7.047901 3.822060 5.900636 38 H 5.136274 4.527645 6.317096 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902910 40 H 6.928411 2.574598 2.601859 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421263 42 H 5.646087 2.967083 5.842491 4.860722 2.124471 43 H 2.444568 6.785608 11.052648 6.066238 6.574367 44 H 7.932409 5.979898 6.581459 4.657538 3.120478 45 H 4.431103 8.664122 12.603960 6.942950 7.931492 46 H 4.882447 7.410363 10.056523 3.924005 6.133697 47 H 6.770410 10.815449 14.444070 8.406134 9.655000 48 H 7.094788 9.861951 12.302545 6.169373 8.263033 6 7 8 9 10 6 N 0.000000 7 N 5.184413 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585509 10.854554 12.937335 0.000000 10 C 3.196778 2.956978 4.400787 10.315155 0.000000 11 C 2.477391 4.453808 5.823918 10.000650 1.553921 12 C 3.553956 2.418860 3.593681 10.379729 1.543397 13 C 4.630226 3.287093 4.147059 11.736196 1.526371 14 C 2.979520 5.374656 6.881581 10.003978 2.538059 15 C 1.293832 4.921072 6.448703 8.841483 2.524844 16 C 5.498295 4.074235 4.237978 12.852540 2.558660 17 C 5.430874 3.614862 4.528168 12.092979 2.539441 18 C 1.375147 6.044681 7.792500 6.845608 4.382226 19 C 6.820981 4.963678 4.701165 14.137777 3.846536 20 C 6.765934 4.582414 4.965884 13.439147 3.828558 21 C 6.060131 2.197218 1.319437 12.415144 3.519536 22 C 2.308266 6.444885 7.889257 7.756890 4.737816 23 C 7.342247 5.152163 5.027049 14.379173 4.311112 24 C 2.445947 6.802175 8.711654 5.379324 5.490868 25 C 6.489474 1.320549 1.351569 11.998695 4.057553 26 C 3.731691 7.951984 9.769123 4.820246 6.768388 27 C 2.814968 6.669989 8.763959 4.822622 5.558816 28 C 4.861304 8.836696 10.742522 3.501494 7.865931 29 C 4.196094 7.698768 9.834054 3.503586 6.848641 30 C 5.051788 8.727551 10.776774 2.586531 7.905599 31 C 6.444747 9.874044 11.947995 1.159155 9.223304 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985782 2.712143 4.198050 9.402982 2.148451 34 H 3.949879 3.294604 3.911755 10.982087 2.193795 35 H 2.718791 5.308819 7.079714 9.189162 2.805569 36 H 4.010089 5.448757 6.768451 10.944739 2.747876 37 H 3.225034 6.382739 7.832263 10.058220 3.485085 38 H 3.773032 2.024604 4.126102 9.661811 1.926789 39 H 5.186648 3.566810 4.905370 11.372582 2.703402 40 H 7.562748 5.763725 5.178330 14.988822 4.705343 41 H 7.497763 5.193957 5.610034 13.831183 4.698599 42 H 6.362320 3.221417 2.146823 12.977276 3.912259 43 H 3.347241 7.273896 8.612716 7.729491 5.746105 44 H 7.221953 2.096436 2.142938 12.241788 4.891885 45 H 4.092405 8.317027 9.969997 5.620680 7.051846 46 H 2.430332 5.958753 8.113077 5.641334 4.787006 47 H 5.825669 9.765932 11.604326 3.480340 8.839159 48 H 4.823140 7.873982 10.074438 3.484222 7.183037 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857113 4.479932 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658646 4.377679 5.854529 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811506 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430301 5.995369 5.368448 22 C 3.902421 4.462682 6.132464 4.768225 2.429732 23 C 5.048332 5.069750 2.784765 5.167171 6.493392 24 C 4.915482 5.510382 6.982253 5.285700 3.572124 25 C 5.581875 3.462156 4.001743 6.490158 6.151978 26 C 6.145429 6.626780 8.271413 6.570701 4.715976 27 C 5.182513 5.790672 6.990132 5.292923 4.101858 28 C 7.329472 7.762133 9.367885 7.628173 5.958463 29 C 6.539927 7.059311 8.253784 6.554720 5.483567 30 C 7.503860 7.956011 9.365217 7.626011 6.284215 31 C 8.875244 9.282557 10.661073 8.923803 7.692958 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421653 2.686498 3.747835 3.732109 39 H 3.706562 3.898856 2.123257 3.543499 4.880036 40 H 5.157409 5.039519 3.415613 5.663715 6.461516 41 H 5.580456 5.721826 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751073 6.231002 5.505681 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007911 45 H 6.334634 6.780265 8.538388 6.894983 4.845081 46 H 4.522985 5.212860 6.146665 4.512136 3.689292 47 H 8.269178 8.652929 10.348887 8.608959 6.854175 48 H 6.998265 7.509702 8.503016 6.866288 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188430 6.811811 4.132501 4.810811 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707619 1.466548 9.219154 9.076531 25 C 4.522280 4.151356 7.325874 5.119931 4.784043 26 C 9.083251 9.060679 2.503737 10.444414 10.427690 27 C 8.064160 7.478010 2.472178 9.355027 8.845362 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377986 8.637891 3.748475 10.650262 9.992462 30 C 10.408289 9.860958 4.259105 11.721415 11.230590 31 C 11.749470 11.073409 5.686461 13.046655 12.431128 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116698 4.454788 3.602478 5.440109 5.705744 34 H 2.947726 4.203388 4.621993 4.235529 5.205812 35 H 4.576336 3.790133 4.033837 5.595132 4.953737 36 H 3.408771 2.926061 5.315650 4.184045 3.783260 37 H 4.576533 4.561200 4.306004 5.529205 5.512102 38 H 3.955208 2.860594 4.879349 5.003841 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338362 4.694715 7.039725 4.004211 5.209358 43 H 7.534223 8.247872 2.209275 8.878392 9.507500 44 H 5.391295 4.667078 8.066028 5.860546 5.182447 45 H 9.207989 9.454514 2.733927 10.574683 10.798327 46 H 7.300218 6.520128 2.654666 8.544070 7.873892 47 H 11.200696 11.071985 4.642849 12.562484 12.449439 48 H 9.714076 8.717987 4.613319 10.928756 10.035617 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858233 2.533826 9.730172 0.000000 25 C 2.084631 7.647174 5.213025 8.084713 0.000000 26 C 8.895710 3.025000 11.030072 1.398391 9.195956 27 C 8.066134 3.762969 9.672814 1.398285 7.950566 28 C 9.966197 4.404187 12.122375 2.416914 10.061413 29 C 9.230868 4.943141 10.896728 2.417045 8.932985 30 C 10.122838 5.206367 12.067122 2.792795 9.945936 31 C 11.372108 6.610485 13.330355 4.220170 11.050865 32 H 4.770404 4.224608 4.818674 5.677301 5.910398 33 H 3.242547 3.771761 6.090676 4.619558 3.878423 34 H 2.644511 4.386055 5.191171 5.900094 4.125571 35 H 6.310425 4.835706 5.722490 4.811629 6.487975 36 H 5.977258 5.788444 4.312069 6.337262 6.423219 37 H 6.866087 4.695517 5.916391 5.335324 7.509513 38 H 3.744335 5.583933 5.055369 5.570203 3.224897 39 H 4.676437 7.180685 3.364805 7.310548 4.233836 40 H 4.580508 8.491047 2.155722 9.946760 5.813584 41 H 5.645337 9.351513 2.135856 9.737066 5.297887 42 H 1.077179 6.805484 4.890339 8.200937 3.141137 43 H 7.495846 1.076215 9.760848 2.939877 8.430380 44 H 3.125130 8.496499 5.740727 8.695991 1.076922 45 H 9.011400 2.729072 11.279735 2.155586 9.531832 46 H 7.465979 4.019541 8.764770 2.137951 7.245655 47 H 10.812153 5.065276 13.112437 3.397100 10.965714 48 H 9.584068 5.880749 11.042292 3.397311 9.067886 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485673 8.364495 33 H 5.684657 4.935921 6.782483 6.166479 6.994959 34 H 6.905707 6.393511 8.135144 7.704020 8.492366 35 H 6.155320 4.567242 7.079537 5.745939 6.908920 36 H 7.641658 6.262136 8.679880 7.488424 8.617471 37 H 6.510030 5.477896 7.585306 6.716338 7.679740 38 H 6.878407 5.241805 7.733331 6.315623 7.492541 39 H 8.692001 6.902677 9.568021 7.970188 9.251661 40 H 11.115098 10.188893 12.341811 11.511544 12.528678 41 H 11.112964 9.373990 12.033263 10.441322 11.732308 42 H 9.172733 8.566356 10.323571 9.787289 10.608114 43 H 2.918227 4.306196 4.251120 5.305744 5.287654 44 H 9.810031 8.420423 10.573012 9.292886 10.339659 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310462 3.326624 0.000000 34 H 9.860077 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221819 4.677296 0.000000 36 H 9.885675 2.507716 4.711258 4.520807 1.771418 37 H 8.977972 2.481677 4.887660 4.824469 1.768631 38 H 8.661134 4.021567 2.530843 3.477142 3.441563 39 H 10.395791 4.260719 4.486806 4.652137 3.443779 40 H 13.880486 4.514215 6.118360 4.702367 6.481120 41 H 12.868367 5.748883 6.554732 6.208332 5.498373 42 H 11.904244 4.686793 3.636819 2.543240 6.701904 43 H 6.621751 5.159313 4.589501 5.146987 5.893668 44 H 11.355704 6.844797 4.764699 5.173443 7.097977 45 H 4.571688 6.838862 5.867973 6.893399 6.637293 46 H 4.588434 5.533685 4.471961 5.918559 3.687609 47 H 2.665328 8.940390 7.657958 8.959215 8.104052 48 H 2.666965 8.006613 6.670093 8.255258 5.947801 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030791 4.588944 2.400735 0.000000 40 H 5.012706 6.203706 5.973804 4.938234 0.000000 41 H 4.425036 6.191367 4.726531 2.496964 4.284237 42 H 6.213050 6.990955 4.555217 5.339177 4.216681 43 H 6.831247 5.669372 6.558928 8.232589 9.327582 44 H 7.099288 8.264030 3.743433 4.593956 6.582537 45 H 7.975093 6.751405 7.385561 9.197405 11.158007 46 H 5.407563 4.834027 4.361668 5.890352 9.428269 47 H 9.673627 8.510781 8.750559 10.620943 13.245281 48 H 7.710623 7.101314 6.423503 7.945979 11.846222 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.390221 7.451971 0.000000 44 H 5.497802 4.153381 9.283149 0.000000 45 H 11.556141 9.167808 2.260221 10.223787 0.000000 46 H 8.356584 8.027245 4.769054 7.688107 4.279919 47 H 13.081587 11.124413 4.703252 11.485159 2.451354 48 H 10.378822 10.227808 6.322894 9.316722 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460418070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062098827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3013 1915. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2792 2593. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000003501 -0.000002052 2 9 0.000000173 -0.000003826 -0.000001412 3 9 0.000000407 -0.000000424 -0.000001544 4 8 -0.000000065 0.000001549 0.000000555 5 7 -0.000000434 -0.000001932 0.000002540 6 7 0.000000532 0.000000254 -0.000001173 7 7 -0.000001247 -0.000000443 0.000004212 8 7 -0.000001503 -0.000002306 0.000004682 9 7 -0.000000206 0.000005720 0.000001748 10 6 -0.000000010 -0.000000328 -0.000000266 11 6 0.000000518 -0.000000717 -0.000002126 12 6 -0.000000472 -0.000001782 0.000001289 13 6 0.000000078 -0.000000396 -0.000000668 14 6 0.000000909 0.000001018 -0.000003453 15 6 0.000000417 -0.000001098 -0.000001774 16 6 0.000000245 -0.000002113 -0.000001065 17 6 0.000000162 0.000001269 -0.000000319 18 6 0.000000180 -0.000000566 -0.000001109 19 6 0.000000424 -0.000002145 -0.000001363 20 6 0.000000276 0.000001336 -0.000000665 21 6 -0.000000879 -0.000003368 0.000003606 22 6 0.000000410 -0.000002505 -0.000001614 23 6 0.000000210 -0.000000364 -0.000001465 24 6 0.000000112 0.000000727 -0.000000425 25 6 -0.000001239 -0.000000696 0.000005203 26 6 -0.000000019 0.000000055 -0.000000474 27 6 0.000000057 0.000002705 0.000000153 28 6 -0.000000013 0.000001277 0.000000326 29 6 -0.000000205 0.000003989 0.000000626 30 6 -0.000000102 0.000003294 0.000000739 31 6 -0.000000019 0.000004607 0.000001264 32 1 0.000000582 -0.000002023 -0.000002772 33 1 -0.000000541 -0.000001735 0.000001711 34 1 -0.000000264 -0.000003514 0.000000624 35 1 0.000000832 0.000002392 -0.000002821 36 1 0.000001007 0.000001370 -0.000003668 37 1 0.000001271 0.000000767 -0.000004821 38 1 -0.000000434 0.000001417 0.000001878 39 1 0.000000071 0.000002642 0.000000099 40 1 0.000000304 -0.000003508 -0.000001900 41 1 0.000000225 0.000002665 -0.000000518 42 1 -0.000000957 -0.000004709 0.000002913 43 1 0.000000203 -0.000003509 -0.000001383 44 1 -0.000001595 0.000000331 0.000006249 45 1 0.000000159 -0.000001456 -0.000000809 46 1 0.000000153 0.000003233 0.000000023 47 1 0.000000006 0.000000816 0.000000219 48 1 -0.000000030 0.000005531 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000068 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= -1.82D-11 DEPred=-1.16D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00226 0.00372 0.00387 0.00605 Eigenvalues --- 0.00763 0.00967 0.01401 0.01446 0.01589 Eigenvalues --- 0.01857 0.01928 0.01933 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02221 0.02229 Eigenvalues --- 0.02240 0.02251 0.02255 0.02279 0.02282 Eigenvalues --- 0.02301 0.02316 0.02323 0.02332 0.02469 Eigenvalues --- 0.02514 0.02575 0.02697 0.03143 0.04093 Eigenvalues --- 0.04912 0.05210 0.05459 0.05579 0.05681 Eigenvalues --- 0.05789 0.06062 0.06329 0.06637 0.06908 Eigenvalues --- 0.07834 0.08214 0.08517 0.09221 0.12885 Eigenvalues --- 0.14691 0.15369 0.15716 0.15979 0.15993 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16023 Eigenvalues --- 0.16038 0.16127 0.16218 0.16923 0.17337 Eigenvalues --- 0.18793 0.19220 0.20576 0.22105 0.22410 Eigenvalues --- 0.22492 0.22765 0.23546 0.23941 0.24226 Eigenvalues --- 0.24697 0.24910 0.24943 0.25064 0.25129 Eigenvalues --- 0.25407 0.25607 0.25913 0.26278 0.27844 Eigenvalues --- 0.28915 0.29483 0.30324 0.31984 0.32647 Eigenvalues --- 0.33015 0.33654 0.33918 0.34535 0.34968 Eigenvalues --- 0.35010 0.35041 0.35288 0.35637 0.35889 Eigenvalues --- 0.35938 0.35969 0.36044 0.36132 0.36144 Eigenvalues --- 0.36166 0.36246 0.36476 0.36589 0.36663 Eigenvalues --- 0.38625 0.40336 0.41847 0.42475 0.42942 Eigenvalues --- 0.43972 0.44303 0.45197 0.45946 0.46666 Eigenvalues --- 0.47240 0.47557 0.47986 0.48294 0.48335 Eigenvalues --- 0.48786 0.49143 0.50295 0.52607 0.52963 Eigenvalues --- 0.53781 0.54776 0.55970 0.56845 0.60915 Eigenvalues --- 0.65900 0.66440 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.49922666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29137 0.70863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00001 -0.90842 D31 1.24178 -0.00000 0.00001 -0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96975 D34 -0.81955 0.00000 0.00001 -0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 -0.00000 0.00001 1.23092 D36 1.18634 0.00000 0.00001 -0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 -0.00000 0.00001 -2.94664 D38 -0.89618 0.00000 0.00001 -0.00000 0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00002 0.00000 0.00002 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27817 D65 -2.27090 0.00000 0.00002 0.00000 0.00002 -2.27088 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88053 D67 -0.17796 0.00000 0.00002 0.00000 0.00002 -0.17794 D68 2.97345 0.00000 0.00001 0.00000 0.00001 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00004 0.00000 0.00004 -3.03716 D90 0.10459 0.00000 0.00004 0.00000 0.00004 0.10463 D91 0.10995 0.00000 0.00004 0.00000 0.00004 0.11000 D92 -3.03144 0.00000 0.00004 0.00000 0.00004 -3.03140 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00001 0.00000 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.493979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589737 2.604817 2 9 0 -3.553211 -0.922575 1.742786 3 9 0 -6.929472 -0.949140 -1.488809 4 8 0 -0.781924 0.296169 -1.225496 5 7 0 -2.162958 1.985911 0.796593 6 7 0 1.557648 -1.052119 0.242966 7 7 0 -1.952312 2.722396 -0.314897 8 7 0 -3.770000 3.465090 0.788664 9 7 0 8.637557 0.813713 -1.740339 10 6 0 -1.499928 -0.193393 -0.121943 11 6 0 -0.867510 -1.557393 0.270764 12 6 0 -1.362005 0.809634 1.042955 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773080 -2.484149 -0.937952 15 6 0 0.486262 -1.378414 0.890780 16 6 0 -3.928669 -0.756604 0.453168 17 6 0 -3.409644 -0.235982 -1.795242 18 6 0 2.649078 -0.943737 1.072461 19 6 0 -5.261913 -0.947328 0.151715 20 6 0 -4.738704 -0.418100 -2.151153 21 6 0 -3.256398 2.432417 1.429533 22 6 0 2.388544 -1.197900 2.391558 23 6 0 -5.642527 -0.770699 -1.166584 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940963 3.596731 -0.270631 26 6 0 5.117473 -0.564222 1.250493 27 6 0 4.009606 -0.218080 -0.859907 28 6 0 6.324766 -0.207229 0.682292 29 6 0 5.212684 0.139715 -1.438539 30 6 0 6.379296 0.147873 -0.669330 31 6 0 7.625295 0.515440 -1.260755 32 1 0 -1.527380 -1.994836 1.021251 33 1 0 -0.315923 1.101864 1.117525 34 1 0 -1.683423 0.381066 1.987338 35 1 0 -0.090134 -2.060886 -1.669898 36 1 0 -1.751066 -2.613711 -1.398583 37 1 0 -0.399897 -3.460450 -0.633885 38 1 0 -1.005499 1.237542 -1.313781 39 1 0 -2.679808 0.034311 -2.543598 40 1 0 -5.973247 -1.219417 0.915822 41 1 0 -5.075238 -0.290689 -3.168995 42 1 0 -3.627184 1.983683 2.335883 43 1 0 3.062511 -1.175396 3.230307 44 1 0 -3.059318 4.354092 -1.027042 45 1 0 5.093029 -0.845662 2.293870 46 1 0 3.100950 -0.226662 -1.443263 47 1 0 7.228196 -0.204246 1.274661 48 1 0 5.256829 0.414243 -2.482569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531204 4.239820 6.277935 0.000000 5 N 4.945550 3.359669 6.046258 2.975118 0.000000 6 N 2.557851 5.327957 8.662612 3.073736 4.835188 7 N 5.860533 4.481379 6.295266 2.843516 1.349886 8 N 7.010924 4.495437 5.886814 4.798698 2.184174 9 N 9.332348 12.796940 15.668544 9.447726 11.156218 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549326 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165813 6.368740 2.795161 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640446 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787717 3.382631 5.783002 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036585 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608436 11.058021 5.102001 6.627953 25 C 6.977619 4.985261 6.169044 4.057946 2.083026 26 C 4.699343 8.692038 12.360453 6.455515 7.727476 27 C 4.960115 8.029106 10.981502 4.832894 6.760335 28 C 6.069808 9.960462 13.451354 7.375507 8.767234 29 C 6.275435 9.385638 12.190983 6.000432 7.924919 30 C 6.751811 10.277104 13.379024 7.184314 8.859877 31 C 8.175441 11.663968 14.630046 8.410152 10.109643 32 H 2.791835 2.402987 6.047849 3.294280 4.037422 33 H 3.250099 3.869023 7.398555 2.521121 2.072697 34 H 3.180974 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993503 6.931473 2.496352 5.172693 36 H 4.822952 3.996983 5.440113 3.071904 5.113216 37 H 3.908817 4.693908 7.047902 3.822059 5.900636 38 H 5.136290 4.527643 6.317093 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902916 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421270 42 H 5.646095 2.967081 5.842501 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066248 6.574371 44 H 7.932426 5.979891 6.581457 4.657537 3.120478 45 H 4.431104 8.664125 12.603963 6.942966 7.931519 46 H 4.882444 7.410335 10.056510 3.923962 6.133609 47 H 6.770411 10.815446 14.444071 8.406141 9.655005 48 H 7.094787 9.861923 12.302532 6.169336 8.262947 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006197 2.252428 0.000000 9 N 7.585508 10.854505 12.937276 0.000000 10 C 3.196770 2.956976 4.400787 10.315138 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553939 2.418860 3.593681 10.379691 1.543397 13 C 4.630221 3.287091 4.147060 11.736182 1.526371 14 C 2.979525 5.374654 6.881582 10.003990 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524844 16 C 5.498290 4.074231 4.237975 12.852525 2.558660 17 C 5.430871 3.614864 4.528174 12.092970 2.539440 18 C 1.375147 6.044674 7.792487 6.845608 4.382222 19 C 6.820977 4.963674 4.701164 14.137765 3.846536 20 C 6.765932 4.582416 4.965891 13.439140 3.828558 21 C 6.060113 2.197218 1.319437 12.415090 3.519537 22 C 2.308266 6.444893 7.889258 7.756889 4.737820 23 C 7.342244 5.152162 5.027054 14.379164 4.311112 24 C 2.445947 6.802155 8.711629 5.379324 5.490860 25 C 6.489459 1.320549 1.351569 11.998639 4.057552 26 C 3.731689 7.951991 9.769126 4.820246 6.768389 27 C 2.814969 6.669925 8.763892 4.822622 5.558792 28 C 4.861302 8.836691 10.742511 3.501494 7.865928 29 C 4.196094 7.698700 9.833980 3.503586 6.848616 30 C 5.051787 8.727513 10.776728 2.586532 7.905584 31 C 6.444747 9.873999 11.947941 1.159155 9.223288 32 H 3.318410 4.921193 5.907134 10.901389 2.133739 33 H 2.985761 2.712144 4.198051 9.402937 2.148450 34 H 3.949861 3.294604 3.911755 10.982049 2.193796 35 H 2.718795 5.308816 7.079715 9.189171 2.805569 36 H 4.010092 5.448754 6.768454 10.944748 2.747876 37 H 3.225044 6.382737 7.832263 10.058244 3.485085 38 H 3.773026 2.024603 4.126102 9.661785 1.926789 39 H 5.186646 3.566814 4.905379 11.372574 2.703401 40 H 7.562744 5.763721 5.178327 14.988809 4.705344 41 H 7.497761 5.193961 5.610044 13.831178 4.698599 42 H 6.362302 3.221417 2.146823 12.977222 3.912261 43 H 3.347241 7.273906 8.612719 7.729490 5.746108 44 H 7.221940 2.096436 2.142938 12.241730 4.891883 45 H 4.092401 8.317062 9.970030 5.620681 7.051857 46 H 2.430334 5.958658 8.112982 5.641334 4.786969 47 H 5.825667 9.765943 11.604332 3.480340 8.839161 48 H 4.823141 7.873887 10.074337 3.484222 7.183004 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377667 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811503 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430304 5.995371 5.368444 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510361 6.982247 5.285704 3.572123 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626778 8.271414 6.570694 4.715974 27 C 5.182513 5.790621 6.990114 5.292944 4.101858 28 C 7.329470 7.762123 9.367883 7.628170 5.958462 29 C 6.539927 7.059259 8.253766 6.554740 5.483567 30 C 7.503859 7.955978 9.365206 7.626020 6.284214 31 C 8.875243 9.282521 10.661060 8.923814 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663723 6.461514 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751078 6.231005 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334630 6.780284 8.538396 6.894965 4.845078 46 H 4.522986 5.212788 6.146639 4.512172 3.689293 47 H 8.269176 8.652930 10.348889 8.608950 6.854174 48 H 6.998265 7.509635 8.502991 6.866318 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188437 6.811796 4.132503 4.810819 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874288 7.707616 1.466548 9.219148 9.076529 25 C 4.522275 4.151360 7.325865 5.119927 4.784047 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064143 7.477998 2.472177 9.355013 8.845353 28 C 10.270699 10.044787 3.768999 11.622409 11.422489 29 C 9.377967 8.637877 3.748474 10.650246 9.992452 30 C 10.408277 9.860951 4.259104 11.721405 11.230585 31 C 11.749456 11.073400 5.686460 13.046644 12.431122 32 H 2.760819 3.816951 4.306999 3.974934 4.781511 33 H 4.116698 4.454789 3.602464 5.440109 5.705746 34 H 2.947728 4.203391 4.621977 4.235532 5.205815 35 H 4.576343 3.790136 4.033837 5.595140 4.953742 36 H 3.408781 2.926058 5.315650 4.184054 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512100 38 H 3.955206 2.860593 4.879350 5.003839 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338365 4.694723 7.039708 4.004217 5.209369 43 H 7.534221 8.247874 2.209275 8.878389 9.507501 44 H 5.391290 4.667080 8.066021 5.860541 5.182449 45 H 9.207994 9.454522 2.733926 10.574686 10.798333 46 H 7.300194 6.520108 2.654665 8.544050 7.873876 47 H 11.200696 11.071989 4.642849 12.562484 12.449443 48 H 9.714052 8.717968 4.613319 10.928736 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858207 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213025 8.084692 0.000000 26 C 8.895708 3.025001 11.030072 1.398391 9.195963 27 C 8.066070 3.762967 9.672803 1.398285 7.950499 28 C 9.966184 4.404188 12.122374 2.416914 10.061407 29 C 9.230800 4.943139 10.896716 2.417045 8.932912 30 C 10.122794 5.206366 12.067115 2.792794 9.945893 31 C 11.372058 6.610484 13.330347 4.220170 11.050815 32 H 4.770405 4.224608 4.818668 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619532 3.878423 34 H 2.644511 4.386051 5.191174 5.900071 4.125571 35 H 6.310426 4.835702 5.722498 4.811632 6.487974 36 H 5.977263 5.788442 4.312075 6.337265 6.423217 37 H 6.866089 4.695513 5.916393 5.335335 7.509512 38 H 3.744335 5.583945 5.055367 5.570196 3.224896 39 H 4.676445 7.180689 3.364805 7.310546 4.233842 40 H 4.580508 8.491042 2.155722 9.946753 5.813579 41 H 5.645347 9.351514 2.135856 9.737065 5.297894 42 H 1.077179 6.805479 4.890348 8.200909 3.141137 43 H 7.495847 1.076215 9.760846 2.939877 8.430389 44 H 3.125130 8.496507 5.740725 8.695972 1.076922 45 H 9.011426 2.729076 11.279739 2.155586 9.531869 46 H 7.465891 4.019537 8.764754 2.137951 7.245558 47 H 10.812155 5.065278 13.112439 3.397100 10.965726 48 H 9.583977 5.880747 11.042277 3.397311 9.067783 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485675 8.364496 33 H 5.684657 4.935858 6.782471 6.166416 6.994920 34 H 6.905701 6.393463 8.135130 7.703971 8.492332 35 H 6.155311 4.567263 7.079533 5.745959 6.908927 36 H 7.641651 6.262153 8.679877 7.488442 8.617478 37 H 6.510021 5.477935 7.585305 6.716376 7.679759 38 H 6.878418 5.241766 7.733334 6.315582 7.492522 39 H 8.692005 6.902665 9.568023 7.970175 9.251656 40 H 11.115096 10.188879 12.341806 11.511529 12.528667 41 H 11.112967 9.373983 12.033265 10.441315 11.732306 42 H 9.172727 8.566295 10.323555 9.787223 10.608070 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810041 8.420355 10.573009 9.292810 10.339616 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310419 3.326627 0.000000 34 H 9.860041 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221812 4.677294 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977994 2.481677 4.887658 4.824468 1.768631 38 H 8.661111 4.021567 2.530844 3.477143 3.441561 39 H 10.395784 4.260713 4.486808 4.652140 3.443779 40 H 13.880474 4.514213 6.118361 4.702369 6.481129 41 H 12.868363 5.748876 6.554734 6.208336 5.498377 42 H 11.904194 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589508 5.146983 5.893664 44 H 11.355652 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838858 5.867998 6.893412 6.637274 46 H 4.588434 5.533688 4.471872 5.918495 3.687649 47 H 2.665328 8.940388 7.657960 8.959211 8.104041 48 H 2.666965 8.006617 6.670013 8.255197 5.947832 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030782 4.588938 2.400735 0.000000 40 H 5.012718 6.203713 5.973801 4.938234 0.000000 41 H 4.425032 6.191364 4.726530 2.496964 4.284237 42 H 6.213058 6.990958 4.555218 5.339186 4.216685 43 H 6.831244 5.669367 6.558941 8.232594 9.327578 44 H 7.099285 8.264028 3.743431 4.593961 6.582530 45 H 7.975076 6.751377 7.385589 9.197415 11.158009 46 H 5.407592 4.834087 4.361602 5.890331 9.428249 47 H 9.673618 8.510770 8.750572 10.620949 13.245279 48 H 7.710650 7.101368 6.423444 7.945960 11.846202 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497807 4.153381 9.283160 0.000000 45 H 11.556147 9.167828 2.260230 10.223828 0.000000 46 H 8.356572 8.027163 4.769049 7.688007 4.279918 47 H 13.081591 11.124410 4.703255 11.485174 2.451355 48 H 10.378811 10.227723 6.322890 9.316613 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468010878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069691603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003452 -0.000002081 2 9 0.000000216 -0.000003805 -0.000001347 3 9 0.000000426 -0.000000408 -0.000001573 4 8 -0.000000082 0.000001405 0.000000542 5 7 -0.000001018 -0.000001929 0.000003091 6 7 0.000000231 0.000000195 -0.000001328 7 7 -0.000000866 -0.000000258 0.000003816 8 7 -0.000001294 -0.000002729 0.000005078 9 7 -0.000000325 0.000005632 0.000001817 10 6 0.000000060 -0.000000411 -0.000000189 11 6 0.000000501 -0.000000718 -0.000002137 12 6 -0.000000362 -0.000002066 0.000001227 13 6 0.000000153 -0.000000397 -0.000000500 14 6 0.000000926 0.000001069 -0.000003435 15 6 0.000000467 -0.000001078 -0.000001816 16 6 0.000000138 -0.000002102 -0.000001198 17 6 0.000000142 0.000001328 -0.000000382 18 6 0.000000209 -0.000000562 -0.000001079 19 6 0.000000320 -0.000002146 -0.000001525 20 6 0.000000187 0.000001336 -0.000000696 21 6 -0.000001067 -0.000003159 0.000003434 22 6 0.000000214 -0.000002588 -0.000001302 23 6 0.000000292 -0.000000424 -0.000001157 24 6 0.000000211 0.000000763 -0.000000471 25 6 -0.000001421 -0.000000609 0.000005142 26 6 0.000000126 0.000000093 -0.000000337 27 6 0.000000080 0.000002706 0.000000001 28 6 -0.000000007 0.000001347 0.000000228 29 6 -0.000000019 0.000003964 0.000000607 30 6 -0.000000102 0.000003291 0.000000697 31 6 -0.000000008 0.000004664 0.000001227 32 1 0.000000648 -0.000002020 -0.000002793 33 1 -0.000000489 -0.000001704 0.000001717 34 1 -0.000000283 -0.000003452 0.000000590 35 1 0.000000804 0.000002356 -0.000002803 36 1 0.000000996 0.000001358 -0.000003687 37 1 0.000001264 0.000000764 -0.000004831 38 1 -0.000000428 0.000001569 0.000001869 39 1 0.000000101 0.000002672 0.000000041 40 1 0.000000386 -0.000003505 -0.000001934 41 1 0.000000234 0.000002683 -0.000000549 42 1 -0.000000839 -0.000004639 0.000002691 43 1 0.000000235 -0.000003507 -0.000001358 44 1 -0.000001578 0.000000365 0.000006207 45 1 0.000000145 -0.000001401 -0.000000781 46 1 0.000000107 0.000003191 -0.000000011 47 1 -0.000000016 0.000000843 0.000000256 48 1 -0.000000054 0.000005473 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000038 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 4.00D-11 DEPred=-3.49D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00130 0.00239 0.00313 0.00384 0.00618 Eigenvalues --- 0.00760 0.00955 0.01411 0.01444 0.01592 Eigenvalues --- 0.01854 0.01929 0.01938 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02223 0.02229 Eigenvalues --- 0.02240 0.02253 0.02255 0.02277 0.02289 Eigenvalues --- 0.02300 0.02316 0.02323 0.02332 0.02468 Eigenvalues --- 0.02516 0.02582 0.02691 0.03166 0.04116 Eigenvalues --- 0.04911 0.05199 0.05465 0.05572 0.05680 Eigenvalues --- 0.05792 0.06055 0.06305 0.06658 0.06899 Eigenvalues --- 0.07848 0.08272 0.08545 0.09219 0.13016 Eigenvalues --- 0.14843 0.15394 0.15728 0.15983 0.15996 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16023 Eigenvalues --- 0.16037 0.16124 0.16220 0.16956 0.17317 Eigenvalues --- 0.18839 0.19135 0.20637 0.22112 0.22416 Eigenvalues --- 0.22550 0.22837 0.23582 0.23941 0.24261 Eigenvalues --- 0.24709 0.24896 0.24938 0.25064 0.25131 Eigenvalues --- 0.25405 0.25586 0.25916 0.26293 0.27755 Eigenvalues --- 0.29084 0.29522 0.30320 0.31967 0.32684 Eigenvalues --- 0.32999 0.33600 0.34043 0.34549 0.34969 Eigenvalues --- 0.35010 0.35044 0.35304 0.35693 0.35892 Eigenvalues --- 0.35939 0.35976 0.36045 0.36135 0.36158 Eigenvalues --- 0.36169 0.36275 0.36495 0.36587 0.36660 Eigenvalues --- 0.38634 0.40158 0.41813 0.42446 0.42937 Eigenvalues --- 0.43902 0.44681 0.45246 0.45951 0.46698 Eigenvalues --- 0.47235 0.47579 0.47971 0.48299 0.48336 Eigenvalues --- 0.48770 0.49144 0.50299 0.52834 0.52956 Eigenvalues --- 0.53859 0.54737 0.55867 0.56985 0.60908 Eigenvalues --- 0.65836 0.66425 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.13417796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67699 0.32301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 -0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 -0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 -0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00000 0.00000 -0.00000 1.85360 D64 -1.27817 -0.00000 -0.00000 0.00000 -0.00000 -1.27818 D65 -2.27088 -0.00000 -0.00000 0.00000 -0.00000 -2.27089 D66 0.88053 -0.00000 -0.00000 0.00000 -0.00000 0.88052 D67 -0.17794 -0.00000 -0.00001 0.00000 -0.00000 -0.17795 D68 2.97346 -0.00000 -0.00000 0.00000 -0.00000 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00001 -0.00000 -0.00001 -3.03717 D90 0.10463 -0.00000 -0.00001 -0.00000 -0.00001 0.10462 D91 0.11000 -0.00000 -0.00001 -0.00000 -0.00001 0.10998 D92 -3.03140 -0.00000 -0.00001 -0.00000 -0.00001 -3.03141 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.467513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589730 2.604816 2 9 0 -3.553212 -0.922582 1.742784 3 9 0 -6.929470 -0.949142 -1.488815 4 8 0 -0.781924 0.296175 -1.225493 5 7 0 -2.162964 1.985911 0.796599 6 7 0 1.557650 -1.052117 0.242964 7 7 0 -1.952317 2.722399 -0.314888 8 7 0 -3.770008 3.465087 0.788673 9 7 0 8.637563 0.813698 -1.740343 10 6 0 -1.499929 -0.193390 -0.121941 11 6 0 -0.867509 -1.557390 0.270763 12 6 0 -1.362009 0.809635 1.042959 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484144 -0.937955 15 6 0 0.486263 -1.378410 0.890779 16 6 0 -3.928669 -0.756608 0.453165 17 6 0 -3.409643 -0.235977 -1.795242 18 6 0 2.649079 -0.943733 1.072460 19 6 0 -5.261913 -0.947332 0.151711 20 6 0 -4.738703 -0.418096 -2.151155 21 6 0 -3.256405 2.432413 1.429539 22 6 0 2.388544 -1.197894 2.391558 23 6 0 -5.642526 -0.770700 -1.166587 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940969 3.596732 -0.270621 26 6 0 5.117472 -0.564207 1.250495 27 6 0 4.009612 -0.218098 -0.859913 28 6 0 6.324766 -0.207218 0.682294 29 6 0 5.212691 0.139693 -1.438545 30 6 0 6.379300 0.147866 -0.669333 31 6 0 7.625301 0.515428 -1.260758 32 1 0 -1.527378 -1.994835 1.021249 33 1 0 -0.315928 1.101866 1.117531 34 1 0 -1.683428 0.381063 1.987341 35 1 0 -0.090133 -2.060878 -1.669901 36 1 0 -1.751064 -2.613706 -1.398587 37 1 0 -0.399893 -3.460444 -0.633891 38 1 0 -1.005500 1.237549 -1.313776 39 1 0 -2.679808 0.034319 -2.543597 40 1 0 -5.973246 -1.219426 0.915816 41 1 0 -5.075236 -0.290682 -3.168997 42 1 0 -3.627192 1.983675 2.335887 43 1 0 3.062511 -1.175390 3.230307 44 1 0 -3.059326 4.354095 -1.027030 45 1 0 5.093025 -0.845630 2.293877 46 1 0 3.100958 -0.226691 -1.443272 47 1 0 7.228193 -0.204223 1.274667 48 1 0 5.256839 0.414206 -2.482579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531201 4.239820 6.277935 0.000000 5 N 4.945546 3.359670 6.046257 2.975119 0.000000 6 N 2.557852 5.327959 8.662613 3.073738 4.835193 7 N 5.860528 4.481380 6.295266 2.843516 1.349886 8 N 7.010920 4.495438 5.886813 4.798698 2.184174 9 N 9.332349 12.796946 15.668547 9.447732 11.156233 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549321 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953264 4.165811 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353377 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238445 9.915078 4.311583 5.640450 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787713 3.382633 5.783001 4.211385 1.339997 22 C 1.711771 5.983408 10.096759 5.036583 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058022 5.102003 6.627960 25 C 6.977614 4.985262 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455513 7.727475 27 C 4.960116 8.029112 10.981506 4.832903 6.760354 28 C 6.069808 9.960464 13.451355 7.375507 8.767237 29 C 6.275436 9.385645 12.190987 6.000440 7.924940 30 C 6.751811 10.277108 13.379026 7.184319 8.859889 31 C 8.175441 11.663974 14.630049 8.410157 10.109657 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250093 3.869023 7.398555 2.521121 2.072697 34 H 3.180971 2.292464 6.432267 3.337995 2.055081 35 H 4.379219 4.993501 6.931471 2.496352 5.172693 36 H 4.822953 3.996980 5.440111 3.071905 5.113216 37 H 3.908821 4.693906 7.047902 3.822059 5.900636 38 H 5.136286 4.527644 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646091 2.967082 5.842500 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066246 6.574370 44 H 7.932421 5.979892 6.581458 4.657538 3.120478 45 H 4.431103 8.664124 12.603962 6.942961 7.931509 46 H 4.882445 7.410344 10.056515 3.923976 6.133637 47 H 6.770411 10.815446 14.444070 8.406140 9.655002 48 H 7.094787 9.861932 12.302537 6.169348 8.262974 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006202 2.252428 0.000000 9 N 7.585508 10.854521 12.937294 0.000000 10 C 3.196773 2.956977 4.400787 10.315144 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553944 2.418860 3.593681 10.379702 1.543397 13 C 4.630223 3.287091 4.147060 11.736187 1.526371 14 C 2.979524 5.374654 6.881582 10.003986 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074232 4.237976 12.852530 2.558660 17 C 5.430872 3.614863 4.528173 12.092973 2.539440 18 C 1.375147 6.044677 7.792491 6.845608 4.382223 19 C 6.820978 4.963675 4.701164 14.137769 3.846536 20 C 6.765933 4.582415 4.965890 13.439143 3.828558 21 C 6.060118 2.197218 1.319437 12.415106 3.519537 22 C 2.308266 6.444891 7.889258 7.756890 4.737819 23 C 7.342245 5.152163 5.027053 14.379167 4.311112 24 C 2.445947 6.802162 8.711636 5.379324 5.490863 25 C 6.489464 1.320549 1.351569 11.998657 4.057552 26 C 3.731690 7.951989 9.769124 4.820246 6.768389 27 C 2.814968 6.669946 8.763913 4.822622 5.558800 28 C 4.861303 8.836693 10.742514 3.501495 7.865929 29 C 4.196094 7.698722 9.834003 3.503586 6.848624 30 C 5.051787 8.727525 10.776742 2.586532 7.905589 31 C 6.444747 9.874014 11.947958 1.159155 9.223294 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985767 2.712144 4.198050 9.402950 2.148450 34 H 3.949865 3.294604 3.911755 10.982060 2.193796 35 H 2.718793 5.308817 7.079714 9.189168 2.805569 36 H 4.010091 5.448755 6.768454 10.944745 2.747876 37 H 3.225041 6.382738 7.832263 10.058237 3.485085 38 H 3.773028 2.024604 4.126102 9.661794 1.926789 39 H 5.186647 3.566813 4.905377 11.372577 2.703402 40 H 7.562745 5.763722 5.178328 14.988813 4.705344 41 H 7.497762 5.193960 5.610042 13.831181 4.698599 42 H 6.362306 3.221417 2.146823 12.977238 3.912261 43 H 3.347241 7.273903 8.612718 7.729490 5.746107 44 H 7.221944 2.096436 2.142938 12.241749 4.891884 45 H 4.092403 8.317051 9.970018 5.620681 7.051853 46 H 2.430333 5.958689 8.113013 5.641334 4.786981 47 H 5.825668 9.765940 11.604329 3.480340 8.839160 48 H 4.823141 7.873917 10.074370 3.484222 7.183015 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377671 5.854526 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429731 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915482 5.510367 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570696 4.715975 27 C 5.182513 5.790637 6.990120 5.292937 4.101858 28 C 7.329471 7.762125 9.367884 7.628171 5.958463 29 C 6.539927 7.059275 8.253772 6.554734 5.483567 30 C 7.503860 7.955988 9.365210 7.626017 6.284214 31 C 8.875243 9.282532 10.661065 8.923811 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231004 5.505676 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780277 8.538393 6.894971 4.845079 46 H 4.522986 5.212810 6.146647 4.512160 3.689293 47 H 8.269176 8.652929 10.348888 8.608953 6.854175 48 H 6.998265 7.509656 8.503000 6.866308 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188436 6.811800 4.132503 4.810818 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522277 4.151359 7.325868 5.119928 4.784046 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064148 7.478002 2.472177 9.355017 8.845356 28 C 10.270700 10.044787 3.769000 11.622410 11.422489 29 C 9.377973 8.637882 3.748474 10.650251 9.992456 30 C 10.408280 9.860954 4.259105 11.721408 11.230587 31 C 11.749461 11.073404 5.686461 13.046647 12.431125 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602468 5.440109 5.705745 34 H 2.947728 4.203391 4.621981 4.235532 5.205815 35 H 4.576341 3.790136 4.033836 5.595138 4.953741 36 H 3.408778 2.926059 5.315650 4.184052 3.783260 37 H 4.576537 4.561198 4.306007 5.529208 5.512101 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694722 7.039712 4.004216 5.209367 43 H 7.534222 8.247874 2.209275 8.878389 9.507500 44 H 5.391291 4.667080 8.066023 5.860542 5.182448 45 H 9.207992 9.454520 2.733927 10.574684 10.798332 46 H 7.300202 6.520115 2.654666 8.544056 7.873882 47 H 11.200696 11.071988 4.642849 12.562484 12.449442 48 H 9.714060 8.717975 4.613319 10.928742 10.035608 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858215 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213025 8.084699 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195961 27 C 8.066090 3.762968 9.672807 1.398285 7.950521 28 C 9.966187 4.404188 12.122375 2.416914 10.061409 29 C 9.230821 4.943140 10.896720 2.417045 8.932936 30 C 10.122807 5.206366 12.067117 2.792795 9.945907 31 C 11.372073 6.610484 13.330350 4.220170 11.050831 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619540 3.878423 34 H 2.644511 4.386051 5.191174 5.900077 4.125571 35 H 6.310426 4.835703 5.722496 4.811631 6.487974 36 H 5.977262 5.788443 4.312073 6.337264 6.423218 37 H 6.866088 4.695514 5.916392 5.335332 7.509513 38 H 3.744336 5.583942 5.055368 5.570199 3.224897 39 H 4.676444 7.180688 3.364805 7.310547 4.233841 40 H 4.580508 8.491043 2.155722 9.946755 5.813580 41 H 5.645345 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805480 4.890346 8.200917 3.141137 43 H 7.495846 1.076215 9.760847 2.939877 8.430387 44 H 3.125130 8.496505 5.740726 8.695978 1.076922 45 H 9.011417 2.729075 11.279738 2.155586 9.531857 46 H 7.465919 4.019538 8.764760 2.137951 7.245589 47 H 10.812153 5.065277 13.112439 3.397100 10.965722 48 H 9.584005 5.880748 11.042282 3.397311 9.067817 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684656 4.935878 6.782474 6.166435 6.994932 34 H 6.905701 6.393477 8.135133 7.703986 8.492341 35 H 6.155314 4.567256 7.079534 5.745952 6.908925 36 H 7.641653 6.262148 8.679878 7.488436 8.617476 37 H 6.510024 5.477922 7.585306 6.716364 7.679753 38 H 6.878415 5.241779 7.733333 6.315596 7.492528 39 H 8.692004 6.902669 9.568023 7.970180 9.251658 40 H 11.115096 10.188883 12.341808 11.511534 12.528670 41 H 11.112967 9.373986 12.033265 10.441318 11.732307 42 H 9.172727 8.566313 10.323558 9.787243 10.608083 43 H 2.918229 4.306194 4.251121 5.305741 5.287653 44 H 9.810038 8.420378 10.573010 9.292835 10.339631 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310432 3.326626 0.000000 34 H 9.860052 2.569548 1.773748 0.000000 35 H 8.144487 3.051610 4.221814 4.677294 0.000000 36 H 9.885681 2.507716 4.711257 4.520810 1.771418 37 H 8.977987 2.481677 4.887658 4.824468 1.768631 38 H 8.661119 4.021567 2.530844 3.477143 3.441561 39 H 10.395787 4.260714 4.486807 4.652139 3.443779 40 H 13.880478 4.514213 6.118361 4.702369 6.481127 41 H 12.868365 5.748878 6.554733 6.208335 5.498376 42 H 11.904209 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589506 5.146984 5.893665 44 H 11.355669 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838859 5.867990 6.893406 6.637280 46 H 4.588434 5.533687 4.471899 5.918514 3.687636 47 H 2.665328 8.940389 7.657958 8.959210 8.104045 48 H 2.666965 8.006616 6.670037 8.255215 5.947822 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030784 4.588939 2.400735 0.000000 40 H 5.012715 6.203711 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339185 4.216685 43 H 6.831245 5.669368 6.558938 8.232593 9.327579 44 H 7.099286 8.264029 3.743432 4.593960 6.582532 45 H 7.975081 6.751386 7.385580 9.197412 11.158008 46 H 5.407582 4.834068 4.361624 5.890339 9.428256 47 H 9.673621 8.510774 8.750568 10.620947 13.245279 48 H 7.710641 7.101350 6.423463 7.945967 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497806 4.153381 9.283157 0.000000 45 H 11.556145 9.167819 2.260227 10.223815 0.000000 46 H 8.356576 8.027189 4.769051 7.688040 4.279919 47 H 13.081590 11.124409 4.703254 11.485170 2.451354 48 H 10.378816 10.227749 6.322891 9.316649 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465391647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067072390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3332 2923. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000003476 -0.000002106 2 9 0.000000208 -0.000003808 -0.000001351 3 9 0.000000386 -0.000000413 -0.000001571 4 8 -0.000000086 0.000001484 0.000000532 5 7 -0.000000725 -0.000001963 0.000002821 6 7 0.000000357 0.000000229 -0.000001262 7 7 -0.000001061 -0.000000254 0.000003980 8 7 -0.000001343 -0.000002451 0.000004857 9 7 -0.000000212 0.000005682 0.000001764 10 6 0.000000042 -0.000000369 -0.000000207 11 6 0.000000533 -0.000000702 -0.000002120 12 6 -0.000000401 -0.000001987 0.000001248 13 6 0.000000140 -0.000000388 -0.000000602 14 6 0.000000925 0.000001054 -0.000003452 15 6 0.000000378 -0.000001109 -0.000001777 16 6 0.000000230 -0.000002093 -0.000001107 17 6 0.000000132 0.000001316 -0.000000375 18 6 0.000000279 -0.000000576 -0.000001031 19 6 0.000000288 -0.000002155 -0.000001473 20 6 0.000000242 0.000001341 -0.000000692 21 6 -0.000001030 -0.000003237 0.000003472 22 6 0.000000289 -0.000002533 -0.000001469 23 6 0.000000302 -0.000000399 -0.000001293 24 6 0.000000130 0.000000736 -0.000000453 25 6 -0.000001362 -0.000000730 0.000005186 26 6 0.000000112 0.000000090 -0.000000404 27 6 0.000000104 0.000002709 0.000000061 28 6 0.000000011 0.000001356 0.000000131 29 6 0.000000036 0.000003987 0.000000662 30 6 -0.000000033 0.000003309 0.000000708 31 6 -0.000000295 0.000004565 0.000001359 32 1 0.000000633 -0.000002031 -0.000002781 33 1 -0.000000505 -0.000001724 0.000001717 34 1 -0.000000288 -0.000003475 0.000000618 35 1 0.000000806 0.000002360 -0.000002804 36 1 0.000000993 0.000001360 -0.000003686 37 1 0.000001266 0.000000759 -0.000004827 38 1 -0.000000427 0.000001500 0.000001878 39 1 0.000000080 0.000002657 0.000000069 40 1 0.000000351 -0.000003511 -0.000001903 41 1 0.000000238 0.000002674 -0.000000523 42 1 -0.000000911 -0.000004705 0.000002849 43 1 0.000000216 -0.000003505 -0.000001374 44 1 -0.000001583 0.000000330 0.000006249 45 1 0.000000149 -0.000001429 -0.000000787 46 1 0.000000115 0.000003215 -0.000000007 47 1 -0.000000050 0.000000819 0.000000235 48 1 -0.000000065 0.000005494 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000018 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= -6.37D-12 DEPred=-6.47D-12 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00235 0.00343 0.00372 0.00602 Eigenvalues --- 0.00762 0.00964 0.01400 0.01443 0.01589 Eigenvalues --- 0.01856 0.01928 0.01935 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02222 0.02229 Eigenvalues --- 0.02239 0.02252 0.02255 0.02279 0.02284 Eigenvalues --- 0.02300 0.02316 0.02323 0.02332 0.02468 Eigenvalues --- 0.02515 0.02580 0.02688 0.03142 0.04091 Eigenvalues --- 0.04911 0.05219 0.05464 0.05576 0.05681 Eigenvalues --- 0.05790 0.06061 0.06330 0.06591 0.06898 Eigenvalues --- 0.07840 0.08191 0.08550 0.09237 0.12907 Eigenvalues --- 0.14805 0.15351 0.15717 0.15982 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16023 Eigenvalues --- 0.16039 0.16127 0.16215 0.16925 0.17332 Eigenvalues --- 0.18784 0.19212 0.20641 0.22096 0.22382 Eigenvalues --- 0.22480 0.22802 0.23569 0.23939 0.24222 Eigenvalues --- 0.24711 0.24919 0.24953 0.25071 0.25128 Eigenvalues --- 0.25407 0.25615 0.25916 0.26276 0.27878 Eigenvalues --- 0.28952 0.29500 0.30326 0.31965 0.32655 Eigenvalues --- 0.33032 0.33664 0.33941 0.34538 0.34969 Eigenvalues --- 0.35011 0.35043 0.35301 0.35663 0.35889 Eigenvalues --- 0.35938 0.35969 0.36043 0.36126 0.36142 Eigenvalues --- 0.36169 0.36262 0.36484 0.36588 0.36657 Eigenvalues --- 0.38641 0.40296 0.41800 0.42442 0.42933 Eigenvalues --- 0.43945 0.44363 0.45210 0.45974 0.46682 Eigenvalues --- 0.47240 0.47596 0.48005 0.48293 0.48332 Eigenvalues --- 0.48800 0.49146 0.50310 0.52704 0.52961 Eigenvalues --- 0.53797 0.54766 0.55951 0.56849 0.60883 Eigenvalues --- 0.65937 0.66439 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.57642130D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46540184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00003 0.00003 -3.03714 D90 0.10462 0.00000 0.00000 0.00003 0.00003 0.10465 D91 0.10998 0.00000 0.00000 0.00003 0.00003 0.11001 D92 -3.03141 0.00000 0.00000 0.00003 0.00003 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.861062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589747 2.604818 2 9 0 -3.553209 -0.922566 1.742791 3 9 0 -6.929474 -0.949137 -1.488800 4 8 0 -0.781924 0.296160 -1.225501 5 7 0 -2.162950 1.985913 0.796584 6 7 0 1.557646 -1.052121 0.242967 7 7 0 -1.952303 2.722394 -0.314908 8 7 0 -3.769990 3.465093 0.788650 9 7 0 8.637549 0.813734 -1.740334 10 6 0 -1.499927 -0.193396 -0.121945 11 6 0 -0.867511 -1.557397 0.270766 12 6 0 -1.362000 0.809635 1.042949 13 6 0 -2.968106 -0.399166 -0.485150 14 6 0 -0.773083 -2.484156 -0.937948 15 6 0 0.486261 -1.378418 0.890782 16 6 0 -3.928669 -0.756600 0.453172 17 6 0 -3.409646 -0.235988 -1.795241 18 6 0 2.649077 -0.943741 1.072462 19 6 0 -5.261914 -0.947322 0.151722 20 6 0 -4.738707 -0.418105 -2.151149 21 6 0 -3.256390 2.432421 1.429522 22 6 0 2.388543 -1.197908 2.391559 23 6 0 -5.642529 -0.770698 -1.166577 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940953 3.596730 -0.270645 26 6 0 5.117474 -0.564243 1.250489 27 6 0 4.009599 -0.218055 -0.859899 28 6 0 6.324766 -0.207245 0.682289 29 6 0 5.212675 0.139746 -1.438529 30 6 0 6.379291 0.147884 -0.669326 31 6 0 7.625289 0.515456 -1.260750 32 1 0 -1.527383 -1.994836 1.021254 33 1 0 -0.315917 1.101862 1.117515 34 1 0 -1.683417 0.381070 1.987335 35 1 0 -0.090134 -2.060896 -1.669894 36 1 0 -1.751068 -2.613716 -1.398580 37 1 0 -0.399902 -3.460457 -0.633878 38 1 0 -1.005496 1.237533 -1.313789 39 1 0 -2.679810 0.034299 -2.543599 40 1 0 -5.973247 -1.219406 0.915831 41 1 0 -5.075241 -0.290697 -3.168992 42 1 0 -3.627177 1.983690 2.335874 43 1 0 3.062511 -1.175406 3.230308 44 1 0 -3.059308 4.354088 -1.027059 45 1 0 5.093034 -0.845704 2.293861 46 1 0 3.100939 -0.226622 -1.443250 47 1 0 7.228199 -0.204278 1.274654 48 1 0 5.256816 0.414293 -2.482554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531209 4.239820 6.277935 0.000000 5 N 4.945557 3.359669 6.046259 2.975118 0.000000 6 N 2.557852 5.327954 8.662612 3.073735 4.835181 7 N 5.860540 4.481379 6.295268 2.843516 1.349886 8 N 7.010931 4.495434 5.886811 4.798696 2.184174 9 N 9.332348 12.796932 15.668542 9.447720 11.156197 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549332 2.879531 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953260 4.165816 6.368742 2.795160 4.992178 15 C 1.744968 4.153436 7.799988 2.981805 4.283213 16 C 5.204052 1.353378 3.579548 3.718635 3.279797 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238440 9.915076 4.311584 5.640442 19 C 6.511871 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125909 4.593795 21 C 5.787723 3.382629 5.783000 4.211383 1.339997 22 C 1.711771 5.983405 10.096758 5.036589 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608431 11.058020 5.102000 6.627943 25 C 6.977626 4.985260 6.169045 4.057945 2.083026 26 C 4.699344 8.692037 12.360454 6.455518 7.727477 27 C 4.960115 8.029096 10.981499 4.832884 6.760308 28 C 6.069808 9.960459 13.451354 7.375509 8.767231 29 C 6.275435 9.385628 12.190980 6.000422 7.924892 30 C 6.751811 10.277097 13.379022 7.184310 8.859860 31 C 8.175440 11.663961 14.630044 8.410147 10.109624 32 H 2.791834 2.402988 6.047846 3.294280 4.037423 33 H 3.250108 3.869023 7.398555 2.521120 2.072697 34 H 3.180978 2.292464 6.432269 3.337995 2.055081 35 H 4.379215 4.993506 6.931477 2.496351 5.172692 36 H 4.822950 3.996988 5.440115 3.071901 5.113216 37 H 3.908812 4.693910 7.047903 3.822058 5.900636 38 H 5.136297 4.527643 6.317094 0.971578 2.520604 39 H 6.388347 4.477896 4.487694 2.325495 3.902917 40 H 6.928407 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421271 42 H 5.646100 2.967077 5.842497 4.860722 2.124471 43 H 2.444569 6.785601 11.052644 6.066252 6.574374 44 H 7.932433 5.979890 6.581459 4.657536 3.120478 45 H 4.431104 8.664127 12.603965 6.942974 7.931532 46 H 4.882443 7.410322 10.056505 3.923944 6.133571 47 H 6.770412 10.815445 14.444072 8.406145 9.655007 48 H 7.094786 9.861911 12.302527 6.169321 8.262910 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006190 2.252428 0.000000 9 N 7.585508 10.854482 12.937252 0.000000 10 C 3.196768 2.956977 4.400786 10.315131 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553932 2.418860 3.593681 10.379675 1.543397 13 C 4.630220 3.287093 4.147058 11.736177 1.526371 14 C 2.979527 5.374654 6.881581 10.003994 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524844 16 C 5.498288 4.074232 4.237973 12.852519 2.558660 17 C 5.430870 3.614867 4.528172 12.092966 2.539440 18 C 1.375147 6.044670 7.792483 6.845608 4.382221 19 C 6.820975 4.963676 4.701161 14.137760 3.846536 20 C 6.765931 4.582419 4.965889 13.439138 3.828558 21 C 6.060106 2.197218 1.319437 12.415069 3.519536 22 C 2.308266 6.444896 7.889261 7.756889 4.737821 23 C 7.342243 5.152165 5.027051 14.379161 4.311112 24 C 2.445947 6.802146 8.711619 5.379324 5.490857 25 C 6.489453 1.320549 1.351569 11.998615 4.057551 26 C 3.731689 7.951993 9.769129 4.820246 6.768390 27 C 2.814969 6.669897 8.763863 4.822622 5.558782 28 C 4.861302 8.836688 10.742509 3.501494 7.865927 29 C 4.196095 7.698669 9.833948 3.503585 6.848606 30 C 5.051786 8.727495 10.776710 2.586532 7.905579 31 C 6.444746 9.873979 11.947920 1.159155 9.223282 32 H 3.318410 4.921194 5.907133 10.901389 2.133739 33 H 2.985752 2.712143 4.198051 9.402918 2.148450 34 H 3.949853 3.294604 3.911755 10.982033 2.193796 35 H 2.718796 5.308816 7.079713 9.189174 2.805569 36 H 4.010094 5.448754 6.768452 10.944751 2.747875 37 H 3.225048 6.382737 7.832262 10.058254 3.485085 38 H 3.773023 2.024603 4.126100 9.661773 1.926789 39 H 5.186646 3.566817 4.905377 11.372571 2.703401 40 H 7.562743 5.763723 5.178325 14.988803 4.705344 41 H 7.497761 5.193964 5.610042 13.831177 4.698599 42 H 6.362294 3.221417 2.146823 12.977202 3.912259 43 H 3.347241 7.273909 8.612723 7.729489 5.746110 44 H 7.221933 2.096436 2.142938 12.241704 4.891883 45 H 4.092400 8.317077 9.970046 5.620681 7.051862 46 H 2.430335 5.958616 8.112941 5.641334 4.786953 47 H 5.825666 9.765947 11.604338 3.480340 8.839163 48 H 4.823142 7.873844 10.074294 3.484221 7.182990 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857122 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377663 5.854525 4.257441 2.213532 19 C 4.438145 4.369269 2.442874 4.868146 5.811502 20 C 4.706359 4.807469 2.431242 4.633206 6.121750 21 C 4.792505 2.524201 3.430301 5.995370 5.368442 22 C 3.902421 4.462684 6.132466 4.768221 2.429732 23 C 5.048331 5.069753 2.784765 5.167177 6.493390 24 C 4.915481 5.510352 6.982245 5.285706 3.572123 25 C 5.581873 3.462156 4.001742 6.490156 6.151976 26 C 6.145426 6.626779 8.271414 6.570691 4.715974 27 C 5.182513 5.790600 6.990107 5.292953 4.101858 28 C 7.329469 7.762119 9.367882 7.628168 5.958462 29 C 6.539927 7.059237 8.253758 6.554749 5.483567 30 C 7.503859 7.955965 9.365202 7.626023 6.284214 31 C 8.875242 9.282507 10.661056 8.923818 7.692957 32 H 1.090878 2.809427 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714768 1.085744 2.893506 4.194699 3.000954 35 H 2.150346 4.149351 3.528127 1.086882 2.712023 36 H 2.164070 4.222768 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747832 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580452 5.721830 3.413911 5.319529 6.971026 42 H 4.941631 2.860260 3.751074 6.231004 5.505673 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784915 7.210849 7.007910 45 H 6.334629 6.780294 8.538400 6.894957 4.845077 46 H 4.522987 5.212757 6.146627 4.512187 3.689293 47 H 8.269175 8.652931 10.348890 8.608946 6.854174 48 H 6.998266 7.509607 8.502981 6.866331 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188436 6.811791 4.132500 4.810818 22 C 6.622633 7.216202 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707616 1.466548 9.219145 9.076528 25 C 4.522275 4.151360 7.325861 5.119927 4.784047 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064135 7.477993 2.472177 9.355007 8.845349 28 C 10.270697 10.044788 3.768999 11.622408 11.422490 29 C 9.377960 8.637872 3.748474 10.650240 9.992448 30 C 10.408272 9.860949 4.259104 11.721401 11.230583 31 C 11.749451 11.073398 5.686460 13.046639 12.431120 32 H 2.760819 3.816949 4.306999 3.974933 4.781508 33 H 4.116699 4.454790 3.602459 5.440110 5.705746 34 H 2.947729 4.203392 4.621971 4.235533 5.205816 35 H 4.576346 3.790139 4.033836 5.595144 4.953745 36 H 3.408785 2.926057 5.315651 4.184058 3.783260 37 H 4.576540 4.561197 4.306011 5.529211 5.512100 38 H 3.955206 2.860594 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338361 4.694720 7.039703 4.004212 5.209365 43 H 7.534220 8.247876 2.209274 8.878387 9.507501 44 H 5.391290 4.667081 8.066017 5.860541 5.182450 45 H 9.207996 9.454526 2.733926 10.574688 10.798337 46 H 7.300183 6.520099 2.654665 8.544042 7.873870 47 H 11.200696 11.071991 4.642849 12.562484 12.449445 48 H 9.714042 8.717960 4.613318 10.928728 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763755 8.794371 0.000000 24 C 7.858198 2.533826 9.730167 0.000000 25 C 2.084630 7.647183 5.213026 8.084682 0.000000 26 C 8.895710 3.025002 11.030073 1.398391 9.195966 27 C 8.066044 3.762966 9.672799 1.398285 7.950470 28 C 9.966181 4.404188 12.122374 2.416914 10.061404 29 C 9.230772 4.943138 10.896711 2.417045 8.932879 30 C 10.122777 5.206366 12.067112 2.792794 9.945875 31 C 11.372039 6.610484 13.330344 4.220170 11.050793 32 H 4.770404 4.224608 4.818666 5.677302 5.910397 33 H 3.242548 3.771768 6.090678 4.619522 3.878423 34 H 2.644512 4.386049 5.191175 5.900061 4.125571 35 H 6.310425 4.835700 5.722502 4.811633 6.487973 36 H 5.977262 5.788441 4.312077 6.337266 6.423216 37 H 6.866088 4.695511 5.916393 5.335340 7.509511 38 H 3.744334 5.583949 5.055368 5.570192 3.224895 39 H 4.676444 7.180692 3.364805 7.310547 4.233843 40 H 4.580506 8.491040 2.155722 9.946750 5.813579 41 H 5.645346 9.351515 2.135856 9.737065 5.297895 42 H 1.077179 6.805480 4.890344 8.200900 3.141137 43 H 7.495849 1.076215 9.760846 2.939876 8.430393 44 H 3.125130 8.496511 5.740726 8.695962 1.076922 45 H 9.011441 2.729077 11.279741 2.155586 9.531886 46 H 7.465853 4.019536 8.764748 2.137951 7.245514 47 H 10.812159 5.065279 13.112440 3.397100 10.965731 48 H 9.583938 5.880746 11.042270 3.397311 9.067738 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684657 4.935832 6.782467 6.166389 6.994904 34 H 6.905699 6.393443 8.135125 7.703951 8.492318 35 H 6.155306 4.567272 7.079530 5.745967 6.908929 36 H 7.641648 6.262161 8.679875 7.488449 8.617481 37 H 6.510018 5.477952 7.585305 6.716393 7.679768 38 H 6.878422 5.241749 7.733334 6.315564 7.492512 39 H 8.692008 6.902661 9.568025 7.970171 9.251654 40 H 11.115094 10.188873 12.341805 11.511522 12.528662 41 H 11.112969 9.373980 12.033267 10.441312 11.732305 42 H 9.172728 8.566270 10.323551 9.787197 10.608054 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810044 8.420325 10.573007 9.292776 10.339597 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310401 3.326629 0.000000 34 H 9.860026 2.569550 1.773748 0.000000 35 H 8.144492 3.051610 4.221809 4.677293 0.000000 36 H 9.885686 2.507717 4.711255 4.520812 1.771418 37 H 8.978003 2.481677 4.887657 4.824469 1.768631 38 H 8.661100 4.021567 2.530843 3.477143 3.441560 39 H 10.395782 4.260711 4.486808 4.652140 3.443781 40 H 13.880469 4.514212 6.118361 4.702370 6.481133 41 H 12.868362 5.748873 6.554734 6.208337 5.498380 42 H 11.904176 4.686793 3.636820 2.543241 6.701905 43 H 6.621749 5.159313 4.589511 5.146982 5.893662 44 H 11.355629 6.844795 4.764700 5.173443 7.097975 45 H 4.571688 6.838856 5.868011 6.893418 6.637265 46 H 4.588435 5.533690 4.471833 5.918467 3.687666 47 H 2.665328 8.940387 7.657962 8.959210 8.104036 48 H 2.666965 8.006618 6.669978 8.255171 5.947845 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785408 0.000000 39 H 3.030779 4.588936 2.400736 0.000000 40 H 5.012723 6.203715 5.973801 4.938234 0.000000 41 H 4.425031 6.191363 4.726531 2.496964 4.284237 42 H 6.213057 6.990956 4.555216 5.339184 4.216680 43 H 6.831243 5.669365 6.558946 8.232596 9.327575 44 H 7.099283 8.264027 3.743430 4.593962 6.582530 45 H 7.975069 6.751365 7.385599 9.197420 11.158010 46 H 5.407605 4.834114 4.361573 5.890323 9.428241 47 H 9.673614 8.510765 8.750576 10.620952 13.245279 48 H 7.710661 7.101391 6.423418 7.945953 11.846194 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390224 7.451968 0.000000 44 H 5.497809 4.153381 9.283164 0.000000 45 H 11.556150 9.167841 2.260234 10.223845 0.000000 46 H 8.356567 8.027129 4.769047 7.687962 4.279918 47 H 13.081594 11.124413 4.703257 11.485181 2.451355 48 H 10.378807 10.227687 6.322888 9.316564 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471368385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073049073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2379 894. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000003447 -0.000002127 2 9 0.000000218 -0.000003795 -0.000001402 3 9 0.000000400 -0.000000410 -0.000001586 4 8 -0.000000024 0.000001437 0.000000504 5 7 -0.000001063 -0.000002006 0.000003114 6 7 0.000000211 0.000000209 -0.000001302 7 7 -0.000000861 -0.000000247 0.000003806 8 7 -0.000001176 -0.000002720 0.000005025 9 7 -0.000000277 0.000005643 0.000001799 10 6 0.000000032 -0.000000416 -0.000000180 11 6 0.000000510 -0.000000688 -0.000002096 12 6 -0.000000336 -0.000002061 0.000001247 13 6 0.000000113 -0.000000404 -0.000000498 14 6 0.000000919 0.000001039 -0.000003454 15 6 0.000000488 -0.000001089 -0.000001795 16 6 0.000000145 -0.000002104 -0.000001137 17 6 0.000000156 0.000001336 -0.000000378 18 6 0.000000191 -0.000000581 -0.000001072 19 6 0.000000345 -0.000002142 -0.000001515 20 6 0.000000166 0.000001327 -0.000000712 21 6 -0.000001046 -0.000003198 0.000003414 22 6 0.000000219 -0.000002587 -0.000001292 23 6 0.000000323 -0.000000418 -0.000001156 24 6 0.000000185 0.000000761 -0.000000484 25 6 -0.000001548 -0.000000544 0.000005172 26 6 0.000000266 0.000000121 -0.000000324 27 6 0.000000131 0.000002745 -0.000000126 28 6 -0.000000019 0.000001400 0.000000067 29 6 0.000000148 0.000003944 0.000000728 30 6 -0.000000005 0.000003322 0.000000631 31 6 -0.000000345 0.000004570 0.000001374 32 1 0.000000663 -0.000002021 -0.000002794 33 1 -0.000000469 -0.000001713 0.000001723 34 1 -0.000000311 -0.000003456 0.000000585 35 1 0.000000802 0.000002354 -0.000002804 36 1 0.000000995 0.000001356 -0.000003686 37 1 0.000001259 0.000000769 -0.000004833 38 1 -0.000000441 0.000001565 0.000001872 39 1 0.000000104 0.000002680 0.000000040 40 1 0.000000391 -0.000003509 -0.000001930 41 1 0.000000227 0.000002687 -0.000000552 42 1 -0.000000854 -0.000004628 0.000002706 43 1 0.000000252 -0.000003501 -0.000001344 44 1 -0.000001564 0.000000353 0.000006210 45 1 0.000000130 -0.000001396 -0.000000750 46 1 0.000000101 0.000003173 -0.000000006 47 1 -0.000000070 0.000000843 0.000000265 48 1 -0.000000086 0.000005447 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000057 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 3.59D-11 DEPred=-3.86D-12 R=-9.30D+00 Trust test=-9.30D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00129 0.00240 0.00328 0.00384 0.00610 Eigenvalues --- 0.00761 0.00955 0.01406 0.01444 0.01591 Eigenvalues --- 0.01854 0.01929 0.01935 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02209 0.02222 0.02229 Eigenvalues --- 0.02240 0.02252 0.02255 0.02278 0.02290 Eigenvalues --- 0.02300 0.02316 0.02324 0.02332 0.02469 Eigenvalues --- 0.02516 0.02584 0.02695 0.03159 0.04116 Eigenvalues --- 0.04912 0.05210 0.05472 0.05572 0.05680 Eigenvalues --- 0.05791 0.06060 0.06316 0.06642 0.06891 Eigenvalues --- 0.07849 0.08251 0.08562 0.09216 0.13007 Eigenvalues --- 0.14774 0.15417 0.15725 0.15982 0.15995 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16023 Eigenvalues --- 0.16038 0.16125 0.16218 0.16945 0.17318 Eigenvalues --- 0.18820 0.19145 0.20754 0.22107 0.22428 Eigenvalues --- 0.22536 0.22822 0.23569 0.23950 0.24242 Eigenvalues --- 0.24723 0.24915 0.24942 0.25069 0.25131 Eigenvalues --- 0.25411 0.25585 0.25917 0.26297 0.27797 Eigenvalues --- 0.29013 0.29522 0.30335 0.31959 0.32677 Eigenvalues --- 0.32990 0.33614 0.34001 0.34544 0.34969 Eigenvalues --- 0.35011 0.35041 0.35308 0.35681 0.35888 Eigenvalues --- 0.35938 0.35970 0.36045 0.36136 0.36150 Eigenvalues --- 0.36174 0.36275 0.36502 0.36595 0.36648 Eigenvalues --- 0.38656 0.40160 0.41815 0.42524 0.42928 Eigenvalues --- 0.43907 0.44676 0.45205 0.45984 0.46638 Eigenvalues --- 0.47238 0.47644 0.47991 0.48317 0.48351 Eigenvalues --- 0.48781 0.49152 0.50292 0.52807 0.52964 Eigenvalues --- 0.53892 0.54731 0.55915 0.56955 0.60899 Eigenvalues --- 0.65865 0.66397 1.28833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.79681199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22037 0.77963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83405 -0.00000 0.00000 -0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 -0.00000 -0.00001 1.85360 D64 -1.27817 -0.00000 -0.00001 0.00000 -0.00001 -1.27818 D65 -2.27088 -0.00000 -0.00001 0.00000 -0.00001 -2.27088 D66 0.88053 -0.00000 -0.00001 0.00000 -0.00001 0.88052 D67 -0.17794 -0.00000 -0.00001 -0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00002 -0.00000 -0.00002 -3.03717 D90 0.10465 -0.00000 -0.00002 -0.00000 -0.00002 0.10462 D91 0.11001 -0.00000 -0.00002 -0.00000 -0.00002 0.10999 D92 -3.03138 -0.00000 -0.00002 -0.00000 -0.00002 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.954768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589734 2.604817 2 9 0 -3.553211 -0.922578 1.742785 3 9 0 -6.929471 -0.949140 -1.488812 4 8 0 -0.781924 0.296172 -1.225495 5 7 0 -2.162961 1.985911 0.796596 6 7 0 1.557649 -1.052118 0.242965 7 7 0 -1.952314 2.722398 -0.314893 8 7 0 -3.770003 3.465089 0.788669 9 7 0 8.637559 0.813706 -1.740341 10 6 0 -1.499929 -0.193392 -0.121942 11 6 0 -0.867509 -1.557392 0.270763 12 6 0 -1.362007 0.809634 1.042957 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484147 -0.937953 15 6 0 0.486263 -1.378412 0.890780 16 6 0 -3.928669 -0.756606 0.453167 17 6 0 -3.409644 -0.235979 -1.795242 18 6 0 2.649079 -0.943735 1.072460 19 6 0 -5.261913 -0.947330 0.151713 20 6 0 -4.738704 -0.418098 -2.151154 21 6 0 -3.256402 2.432415 1.429536 22 6 0 2.388544 -1.197897 2.391558 23 6 0 -5.642527 -0.770700 -1.166585 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940966 3.596732 -0.270626 26 6 0 5.117472 -0.564215 1.250494 27 6 0 4.009609 -0.218089 -0.859910 28 6 0 6.324766 -0.207223 0.682293 29 6 0 5.212687 0.139704 -1.438542 30 6 0 6.379298 0.147870 -0.669331 31 6 0 7.625298 0.515435 -1.260756 32 1 0 -1.527380 -1.994835 1.021250 33 1 0 -0.315925 1.101865 1.117527 34 1 0 -1.683425 0.381064 1.987339 35 1 0 -0.090133 -2.060882 -1.669900 36 1 0 -1.751065 -2.613709 -1.398585 37 1 0 -0.399895 -3.460447 -0.633888 38 1 0 -1.005499 1.237545 -1.313779 39 1 0 -2.679808 0.034315 -2.543598 40 1 0 -5.973247 -1.219421 0.915819 41 1 0 -5.075237 -0.290685 -3.168996 42 1 0 -3.627188 1.983679 2.335885 43 1 0 3.062511 -1.175393 3.230307 44 1 0 -3.059322 4.354093 -1.027036 45 1 0 5.093027 -0.845646 2.293874 46 1 0 3.100954 -0.226677 -1.443268 47 1 0 7.228194 -0.204234 1.274664 48 1 0 5.256834 0.414224 -2.482574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945548 3.359670 6.046258 2.975119 0.000000 6 N 2.557851 5.327958 8.662613 3.073737 4.835190 7 N 5.860531 4.481379 6.295265 2.843516 1.349886 8 N 7.010922 4.495437 5.886813 4.798698 2.184174 9 N 9.332348 12.796943 15.668546 9.447729 11.156225 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165812 6.368740 2.795162 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283215 16 C 5.204051 1.353377 3.579548 3.718635 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640448 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787715 3.382632 5.783001 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036584 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608437 11.058022 5.102002 6.627956 25 C 6.977617 4.985261 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455514 7.727475 27 C 4.960116 8.029109 10.981504 4.832899 6.760344 28 C 6.069808 9.960463 13.451355 7.375507 8.767235 29 C 6.275436 9.385641 12.190985 6.000436 7.924929 30 C 6.751811 10.277106 13.379025 7.184317 8.859883 31 C 8.175441 11.663971 14.630047 8.410154 10.109649 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250096 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993502 6.931472 2.496352 5.172693 36 H 4.822953 3.996981 5.440112 3.071905 5.113216 37 H 3.908819 4.693907 7.047902 3.822059 5.900636 38 H 5.136288 4.527643 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421269 42 H 5.646093 2.967081 5.842500 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066247 6.574371 44 H 7.932424 5.979891 6.581457 4.657537 3.120478 45 H 4.431104 8.664124 12.603962 6.942964 7.931514 46 H 4.882445 7.410339 10.056513 3.923969 6.133623 47 H 6.770411 10.815446 14.444071 8.406141 9.655003 48 H 7.094787 9.861927 12.302535 6.169342 8.262960 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006199 2.252428 0.000000 9 N 7.585508 10.854512 12.937285 0.000000 10 C 3.196772 2.956977 4.400787 10.315140 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553941 2.418860 3.593681 10.379696 1.543397 13 C 4.630222 3.287091 4.147060 11.736184 1.526371 14 C 2.979524 5.374654 6.881582 10.003988 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074231 4.237976 12.852527 2.558660 17 C 5.430871 3.614864 4.528174 12.092971 2.539440 18 C 1.375147 6.044675 7.792489 6.845608 4.382223 19 C 6.820977 4.963675 4.701164 14.137767 3.846536 20 C 6.765932 4.582415 4.965891 13.439141 3.828558 21 C 6.060116 2.197218 1.319437 12.415097 3.519537 22 C 2.308266 6.444892 7.889258 7.756889 4.737819 23 C 7.342245 5.152162 5.027053 14.379165 4.311112 24 C 2.445947 6.802159 8.711632 5.379324 5.490861 25 C 6.489462 1.320549 1.351569 11.998647 4.057552 26 C 3.731690 7.951990 9.769125 4.820246 6.768389 27 C 2.814969 6.669936 8.763902 4.822622 5.558796 28 C 4.861303 8.836692 10.742512 3.501494 7.865929 29 C 4.196094 7.698711 9.833991 3.503585 6.848620 30 C 5.051787 8.727519 10.776735 2.586531 7.905587 31 C 6.444747 9.874006 11.947949 1.159155 9.223291 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985763 2.712144 4.198051 9.402943 2.148450 34 H 3.949863 3.294604 3.911755 10.982053 2.193796 35 H 2.718794 5.308817 7.079715 9.189170 2.805569 36 H 4.010092 5.448754 6.768454 10.944747 2.747876 37 H 3.225042 6.382738 7.832263 10.058241 3.485085 38 H 3.773027 2.024604 4.126102 9.661789 1.926789 39 H 5.186647 3.566814 4.905378 11.372576 2.703401 40 H 7.562745 5.763721 5.178328 14.988811 4.705344 41 H 7.497762 5.193960 5.610043 13.831179 4.698599 42 H 6.362304 3.221417 2.146823 12.977229 3.912261 43 H 3.347241 7.273905 8.612718 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241739 4.891883 45 H 4.092402 8.317057 9.970024 5.620680 7.051855 46 H 2.430334 5.958674 8.112997 5.641334 4.786975 47 H 5.825667 9.765941 11.604330 3.480340 8.839161 48 H 4.823141 7.873902 10.074353 3.484221 7.183009 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510364 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626778 8.271414 6.570695 4.715975 27 C 5.182513 5.790629 6.990117 5.292940 4.101858 28 C 7.329471 7.762123 9.367883 7.628170 5.958462 29 C 6.539927 7.059267 8.253769 6.554737 5.483567 30 C 7.503859 7.955983 9.365208 7.626019 6.284214 31 C 8.875243 9.282526 10.661062 8.923812 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732113 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334631 6.780281 8.538395 6.894968 4.845079 46 H 4.522986 5.212799 6.146643 4.512166 3.689293 47 H 8.269176 8.652929 10.348888 8.608952 6.854174 48 H 6.998265 7.509645 8.502995 6.866313 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188437 6.811798 4.132503 4.810819 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076529 25 C 4.522276 4.151360 7.325867 5.119928 4.784046 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064145 7.478000 2.472177 9.355015 8.845354 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377970 8.637880 3.748474 10.650249 9.992454 30 C 10.408278 9.860953 4.259104 11.721406 11.230586 31 C 11.749458 11.073402 5.686460 13.046645 12.431123 32 H 2.760819 3.816952 4.306999 3.974934 4.781511 33 H 4.116699 4.454789 3.602466 5.440109 5.705745 34 H 2.947728 4.203391 4.621979 4.235532 5.205815 35 H 4.576342 3.790136 4.033837 5.595139 4.953742 36 H 3.408780 2.926058 5.315650 4.184053 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512100 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694723 7.039710 4.004216 5.209368 43 H 7.534221 8.247874 2.209275 8.878389 9.507500 44 H 5.391290 4.667080 8.066022 5.860541 5.182448 45 H 9.207993 9.454521 2.733926 10.574685 10.798333 46 H 7.300198 6.520111 2.654666 8.544053 7.873879 47 H 11.200695 11.071989 4.642849 12.562484 12.449442 48 H 9.714056 8.717972 4.613319 10.928739 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858211 2.533826 9.730169 0.000000 25 C 2.084631 7.647180 5.213025 8.084695 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195962 27 C 8.066080 3.762967 9.672805 1.398286 7.950510 28 C 9.966185 4.404188 12.122374 2.416914 10.061407 29 C 9.230810 4.943139 10.896718 2.417045 8.932924 30 C 10.122800 5.206366 12.067116 2.792794 9.945900 31 C 11.372065 6.610484 13.330348 4.220170 11.050822 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090678 4.619536 3.878423 34 H 2.644511 4.386051 5.191174 5.900074 4.125571 35 H 6.310426 4.835703 5.722497 4.811632 6.487974 36 H 5.977263 5.788442 4.312074 6.337265 6.423218 37 H 6.866089 4.695513 5.916392 5.335334 7.509512 38 H 3.744336 5.583943 5.055367 5.570197 3.224897 39 H 4.676444 7.180689 3.364805 7.310547 4.233842 40 H 4.580508 8.491043 2.155722 9.946754 5.813579 41 H 5.645346 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805479 4.890347 8.200913 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430388 44 H 3.125130 8.496507 5.740725 8.695975 1.076922 45 H 9.011421 2.729075 11.279739 2.155586 9.531863 46 H 7.465905 4.019538 8.764757 2.137951 7.245573 47 H 10.812153 5.065278 13.112439 3.397100 10.965723 48 H 9.583991 5.880747 11.042280 3.397311 9.067800 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485675 8.364496 33 H 5.684656 4.935868 6.782472 6.166425 6.994925 34 H 6.905701 6.393470 8.135131 7.703978 8.492336 35 H 6.155312 4.567260 7.079534 5.745956 6.908926 36 H 7.641652 6.262151 8.679877 7.488439 8.617477 37 H 6.510023 5.477929 7.585306 6.716371 7.679756 38 H 6.878417 5.241773 7.733334 6.315589 7.492525 39 H 8.692005 6.902667 9.568023 7.970178 9.251657 40 H 11.115096 10.188881 12.341807 11.511531 12.528668 41 H 11.112967 9.373984 12.033265 10.441317 11.732307 42 H 9.172727 8.566304 10.323556 9.787233 10.608076 43 H 2.918230 4.306193 4.251122 5.305741 5.287653 44 H 9.810039 8.420367 10.573009 9.292823 10.339623 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310425 3.326627 0.000000 34 H 9.860046 2.569548 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977991 2.481677 4.887658 4.824468 1.768631 38 H 8.661115 4.021567 2.530844 3.477143 3.441561 39 H 10.395786 4.260714 4.486807 4.652139 3.443779 40 H 13.880476 4.514213 6.118361 4.702369 6.481128 41 H 12.868364 5.748877 6.554733 6.208335 5.498377 42 H 11.904201 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589507 5.146983 5.893665 44 H 11.355661 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838858 5.867994 6.893408 6.637277 46 H 4.588434 5.533688 4.471885 5.918504 3.687643 47 H 2.665328 8.940388 7.657959 8.959210 8.104043 48 H 2.666965 8.006616 6.670025 8.255206 5.947827 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588939 2.400735 0.000000 40 H 5.012716 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555218 5.339185 4.216685 43 H 6.831245 5.669368 6.558940 8.232593 9.327578 44 H 7.099285 8.264029 3.743432 4.593961 6.582530 45 H 7.975079 6.751382 7.385585 9.197414 11.158008 46 H 5.407587 4.834078 4.361613 5.890335 9.428252 47 H 9.673620 8.510772 8.750570 10.620948 13.245279 48 H 7.710646 7.101359 6.423454 7.945964 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497806 4.153381 9.283158 0.000000 45 H 11.556146 9.167823 2.260229 10.223821 0.000000 46 H 8.356574 8.027176 4.769050 7.688023 4.279919 47 H 13.081591 11.124409 4.703255 11.485172 2.451354 48 H 10.378813 10.227736 6.322891 9.316631 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466789412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068470146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1508 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2505 2058. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000003462 -0.000002081 2 9 0.000000208 -0.000003810 -0.000001338 3 9 0.000000381 -0.000000416 -0.000001572 4 8 -0.000000093 0.000001487 0.000000543 5 7 -0.000000711 -0.000001917 0.000002750 6 7 0.000000371 0.000000239 -0.000001270 7 7 -0.000001112 -0.000000258 0.000004014 8 7 -0.000001405 -0.000002429 0.000004860 9 7 -0.000000206 0.000005685 0.000001761 10 6 0.000000040 -0.000000366 -0.000000210 11 6 0.000000524 -0.000000707 -0.000002127 12 6 -0.000000396 -0.000001979 0.000001256 13 6 0.000000136 -0.000000396 -0.000000617 14 6 0.000000919 0.000001058 -0.000003451 15 6 0.000000391 -0.000001114 -0.000001783 16 6 0.000000246 -0.000002091 -0.000001134 17 6 0.000000131 0.000001315 -0.000000366 18 6 0.000000282 -0.000000559 -0.000001029 19 6 0.000000270 -0.000002159 -0.000001476 20 6 0.000000254 0.000001343 -0.000000685 21 6 -0.000001006 -0.000003297 0.000003528 22 6 0.000000287 -0.000002550 -0.000001486 23 6 0.000000311 -0.000000390 -0.000001291 24 6 0.000000127 0.000000737 -0.000000448 25 6 -0.000001256 -0.000000759 0.000005151 26 6 0.000000080 0.000000077 -0.000000398 27 6 0.000000080 0.000002704 0.000000080 28 6 -0.000000001 0.000001342 0.000000178 29 6 -0.000000005 0.000003986 0.000000638 30 6 -0.000000010 0.000003315 0.000000695 31 6 -0.000000254 0.000004578 0.000001340 32 1 0.000000637 -0.000002028 -0.000002784 33 1 -0.000000515 -0.000001724 0.000001719 34 1 -0.000000288 -0.000003477 0.000000625 35 1 0.000000807 0.000002361 -0.000002806 36 1 0.000000997 0.000001361 -0.000003685 37 1 0.000001266 0.000000759 -0.000004826 38 1 -0.000000418 0.000001493 0.000001880 39 1 0.000000071 0.000002651 0.000000076 40 1 0.000000351 -0.000003512 -0.000001899 41 1 0.000000235 0.000002673 -0.000000522 42 1 -0.000000917 -0.000004703 0.000002855 43 1 0.000000211 -0.000003510 -0.000001377 44 1 -0.000001594 0.000000347 0.000006241 45 1 0.000000151 -0.000001427 -0.000000795 46 1 0.000000123 0.000003216 -0.000000005 47 1 -0.000000038 0.000000817 0.000000244 48 1 -0.000000067 0.000005498 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= -1.73D-11 DEPred=-1.95D-11 R= 8.84D-01 Trust test= 8.84D-01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00234 0.00345 0.00370 0.00601 Eigenvalues --- 0.00764 0.00968 0.01402 0.01444 0.01587 Eigenvalues --- 0.01856 0.01928 0.01936 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02208 0.02221 0.02229 Eigenvalues --- 0.02240 0.02252 0.02255 0.02279 0.02284 Eigenvalues --- 0.02301 0.02316 0.02323 0.02332 0.02469 Eigenvalues --- 0.02515 0.02581 0.02693 0.03137 0.04082 Eigenvalues --- 0.04909 0.05222 0.05464 0.05578 0.05680 Eigenvalues --- 0.05791 0.06067 0.06332 0.06558 0.06897 Eigenvalues --- 0.07831 0.08162 0.08540 0.09230 0.12862 Eigenvalues --- 0.14776 0.15305 0.15717 0.15982 0.15994 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16023 Eigenvalues --- 0.16039 0.16129 0.16213 0.16927 0.17333 Eigenvalues --- 0.18785 0.19225 0.20676 0.22087 0.22332 Eigenvalues --- 0.22475 0.22794 0.23563 0.23944 0.24235 Eigenvalues --- 0.24709 0.24924 0.24950 0.25066 0.25129 Eigenvalues --- 0.25405 0.25611 0.25917 0.26255 0.27914 Eigenvalues --- 0.28919 0.29502 0.30340 0.31972 0.32647 Eigenvalues --- 0.33018 0.33669 0.33938 0.34535 0.34969 Eigenvalues --- 0.35011 0.35041 0.35301 0.35649 0.35881 Eigenvalues --- 0.35938 0.35965 0.36043 0.36124 0.36142 Eigenvalues --- 0.36170 0.36260 0.36486 0.36586 0.36668 Eigenvalues --- 0.38645 0.40286 0.41830 0.42537 0.42938 Eigenvalues --- 0.43972 0.44300 0.45187 0.45976 0.46631 Eigenvalues --- 0.47241 0.47606 0.47993 0.48295 0.48333 Eigenvalues --- 0.48808 0.49154 0.50314 0.52657 0.52975 Eigenvalues --- 0.53784 0.54765 0.55875 0.56785 0.60860 Eigenvalues --- 0.65933 0.66409 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.37175712D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76278 0.23722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 -0.00000 0.00000 1.85360 D64 -1.27818 0.00000 0.00000 -0.00000 0.00000 -1.27817 D65 -2.27088 0.00000 0.00000 -0.00000 0.00000 -2.27088 D66 0.88052 0.00000 0.00000 -0.00000 0.00000 0.88053 D67 -0.17795 0.00000 0.00000 -0.00000 0.00000 -0.17795 D68 2.97346 0.00000 0.00000 -0.00000 0.00000 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00001 0.00000 0.00001 -3.03716 D90 0.10462 0.00000 0.00001 0.00000 0.00001 0.10463 D91 0.10999 0.00000 0.00001 0.00000 0.00001 0.10999 D92 -3.03141 0.00000 0.00001 0.00000 0.00001 -3.03140 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.592607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589737 2.604817 2 9 0 -3.553211 -0.922576 1.742786 3 9 0 -6.929471 -0.949140 -1.488810 4 8 0 -0.781924 0.296169 -1.225496 5 7 0 -2.162959 1.985911 0.796593 6 7 0 1.557648 -1.052118 0.242966 7 7 0 -1.952312 2.722397 -0.314896 8 7 0 -3.770001 3.465090 0.788664 9 7 0 8.637557 0.813712 -1.740340 10 6 0 -1.499928 -0.193393 -0.121943 11 6 0 -0.867510 -1.557393 0.270764 12 6 0 -1.362006 0.809634 1.042956 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773080 -2.484149 -0.937951 15 6 0 0.486262 -1.378414 0.890781 16 6 0 -3.928669 -0.756604 0.453168 17 6 0 -3.409644 -0.235981 -1.795242 18 6 0 2.649078 -0.943736 1.072461 19 6 0 -5.261913 -0.947328 0.151715 20 6 0 -4.738704 -0.418099 -2.151153 21 6 0 -3.256399 2.432416 1.429533 22 6 0 2.388544 -1.197899 2.391559 23 6 0 -5.642527 -0.770699 -1.166584 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940963 3.596731 -0.270630 26 6 0 5.117473 -0.564222 1.250493 27 6 0 4.009607 -0.218080 -0.859907 28 6 0 6.324766 -0.207229 0.682291 29 6 0 5.212684 0.139714 -1.438539 30 6 0 6.379296 0.147873 -0.669331 31 6 0 7.625295 0.515439 -1.260755 32 1 0 -1.527380 -1.994835 1.021251 33 1 0 -0.315924 1.101864 1.117526 34 1 0 -1.683424 0.381065 1.987338 35 1 0 -0.090134 -2.060886 -1.669898 36 1 0 -1.751066 -2.613711 -1.398583 37 1 0 -0.399896 -3.460450 -0.633885 38 1 0 -1.005498 1.237542 -1.313781 39 1 0 -2.679808 0.034312 -2.543598 40 1 0 -5.973247 -1.219418 0.915821 41 1 0 -5.075237 -0.290688 -3.168996 42 1 0 -3.627186 1.983682 2.335883 43 1 0 3.062511 -1.175395 3.230307 44 1 0 -3.059318 4.354092 -1.027041 45 1 0 5.093029 -0.845660 2.293870 46 1 0 3.100950 -0.226664 -1.443263 47 1 0 7.228196 -0.204245 1.274661 48 1 0 5.256830 0.414241 -2.482570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531204 4.239820 6.277935 0.000000 5 N 4.945550 3.359669 6.046258 2.975118 0.000000 6 N 2.557851 5.327957 8.662612 3.073736 4.835188 7 N 5.860533 4.481379 6.295266 2.843516 1.349886 8 N 7.010924 4.495437 5.886813 4.798698 2.184174 9 N 9.332348 12.796940 15.668544 9.447726 11.156219 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549325 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165812 6.368740 2.795161 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279797 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640447 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787717 3.382632 5.783001 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036585 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608436 11.058021 5.102001 6.627953 25 C 6.977619 4.985261 6.169044 4.057946 2.083026 26 C 4.699344 8.692039 12.360454 6.455515 7.727476 27 C 4.960115 8.029106 10.981503 4.832895 6.760336 28 C 6.069808 9.960462 13.451354 7.375507 8.767235 29 C 6.275436 9.385638 12.190983 6.000432 7.924921 30 C 6.751811 10.277104 13.379023 7.184315 8.859878 31 C 8.175441 11.663969 14.630046 8.410152 10.109644 32 H 2.791835 2.402987 6.047849 3.294280 4.037422 33 H 3.250099 3.869023 7.398555 2.521121 2.072697 34 H 3.180974 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993503 6.931473 2.496352 5.172693 36 H 4.822952 3.996982 5.440113 3.071904 5.113216 37 H 3.908817 4.693907 7.047902 3.822059 5.900636 38 H 5.136290 4.527643 6.317094 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902915 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421269 42 H 5.646095 2.967081 5.842500 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066248 6.574372 44 H 7.932426 5.979891 6.581458 4.657537 3.120478 45 H 4.431104 8.664126 12.603963 6.942966 7.931519 46 H 4.882444 7.410335 10.056510 3.923963 6.133611 47 H 6.770411 10.815446 14.444071 8.406141 9.655005 48 H 7.094787 9.861923 12.302532 6.169337 8.262948 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006197 2.252428 0.000000 9 N 7.585508 10.854505 12.937277 0.000000 10 C 3.196771 2.956977 4.400787 10.315138 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553940 2.418860 3.593681 10.379692 1.543397 13 C 4.630221 3.287092 4.147060 11.736182 1.526371 14 C 2.979525 5.374654 6.881582 10.003989 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524844 16 C 5.498290 4.074231 4.237975 12.852525 2.558660 17 C 5.430871 3.614864 4.528174 12.092969 2.539440 18 C 1.375147 6.044674 7.792488 6.845608 4.382222 19 C 6.820977 4.963675 4.701164 14.137765 3.846536 20 C 6.765932 4.582416 4.965890 13.439140 3.828558 21 C 6.060114 2.197218 1.319437 12.415091 3.519537 22 C 2.308266 6.444893 7.889259 7.756889 4.737820 23 C 7.342244 5.152163 5.027053 14.379164 4.311112 24 C 2.445947 6.802156 8.711629 5.379324 5.490860 25 C 6.489460 1.320549 1.351569 11.998640 4.057552 26 C 3.731689 7.951991 9.769126 4.820246 6.768389 27 C 2.814969 6.669926 8.763893 4.822621 5.558793 28 C 4.861302 8.836691 10.742512 3.501494 7.865928 29 C 4.196094 7.698701 9.833981 3.503585 6.848617 30 C 5.051787 8.727513 10.776729 2.586531 7.905585 31 C 6.444746 9.874000 11.947943 1.159155 9.223288 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985761 2.712144 4.198051 9.402938 2.148450 34 H 3.949861 3.294604 3.911755 10.982050 2.193796 35 H 2.718795 5.308816 7.079714 9.189170 2.805569 36 H 4.010092 5.448754 6.768454 10.944747 2.747876 37 H 3.225044 6.382738 7.832263 10.058243 3.485085 38 H 3.773026 2.024603 4.126102 9.661785 1.926789 39 H 5.186646 3.566814 4.905378 11.372574 2.703401 40 H 7.562744 5.763722 5.178327 14.988809 4.705344 41 H 7.497761 5.193961 5.610043 13.831178 4.698599 42 H 6.362302 3.221417 2.146823 12.977223 3.912260 43 H 3.347241 7.273906 8.612720 7.729490 5.746109 44 H 7.221940 2.096436 2.142938 12.241731 4.891883 45 H 4.092402 8.317062 9.970030 5.620680 7.051857 46 H 2.430334 5.958660 8.112984 5.641334 4.786969 47 H 5.825667 9.765943 11.604333 3.480340 8.839161 48 H 4.823141 7.873888 10.074339 3.484221 7.183005 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377668 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811503 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368444 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510361 6.982247 5.285704 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626779 8.271414 6.570694 4.715975 27 C 5.182513 5.790622 6.990115 5.292943 4.101858 28 C 7.329470 7.762123 9.367883 7.628170 5.958462 29 C 6.539927 7.059260 8.253766 6.554740 5.483567 30 C 7.503859 7.955979 9.365206 7.626020 6.284214 31 C 8.875242 9.282522 10.661060 8.923813 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505675 43 H 4.934560 5.319887 7.125694 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334630 6.780284 8.538396 6.894965 4.845078 46 H 4.522986 5.212789 6.146639 4.512171 3.689293 47 H 8.269176 8.652930 10.348889 8.608950 6.854174 48 H 6.998265 7.509637 8.502991 6.866317 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188437 6.811797 4.132502 4.810819 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874288 7.707616 1.466548 9.219148 9.076529 25 C 4.522276 4.151360 7.325865 5.119928 4.784047 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064143 7.477998 2.472177 9.355013 8.845353 28 C 10.270699 10.044787 3.768999 11.622409 11.422489 29 C 9.377968 8.637877 3.748474 10.650247 9.992452 30 C 10.408277 9.860951 4.259104 11.721405 11.230585 31 C 11.749456 11.073400 5.686460 13.046644 12.431122 32 H 2.760819 3.816951 4.306999 3.974934 4.781511 33 H 4.116699 4.454789 3.602465 5.440109 5.705746 34 H 2.947728 4.203391 4.621978 4.235532 5.205815 35 H 4.576343 3.790136 4.033837 5.595140 4.953742 36 H 3.408780 2.926058 5.315650 4.184054 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512100 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694722 7.039709 4.004216 5.209368 43 H 7.534222 8.247875 2.209275 8.878389 9.507501 44 H 5.391290 4.667080 8.066021 5.860542 5.182449 45 H 9.207994 9.454522 2.733926 10.574686 10.798334 46 H 7.300194 6.520108 2.654665 8.544050 7.873876 47 H 11.200696 11.071989 4.642849 12.562484 12.449443 48 H 9.714053 8.717968 4.613319 10.928736 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858208 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213025 8.084692 0.000000 26 C 8.895709 3.025002 11.030072 1.398391 9.195963 27 C 8.066072 3.762967 9.672803 1.398286 7.950500 28 C 9.966185 4.404188 12.122374 2.416914 10.061407 29 C 9.230801 4.943139 10.896716 2.417045 8.932913 30 C 10.122796 5.206366 12.067115 2.792794 9.945894 31 C 11.372059 6.610484 13.330346 4.220170 11.050816 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619533 3.878423 34 H 2.644511 4.386051 5.191174 5.900072 4.125571 35 H 6.310426 4.835702 5.722497 4.811632 6.487974 36 H 5.977263 5.788442 4.312075 6.337265 6.423218 37 H 6.866088 4.695513 5.916393 5.335335 7.509512 38 H 3.744335 5.583944 5.055367 5.570196 3.224896 39 H 4.676444 7.180689 3.364805 7.310546 4.233842 40 H 4.580508 8.491043 2.155722 9.946753 5.813579 41 H 5.645346 9.351514 2.135856 9.737065 5.297894 42 H 1.077179 6.805480 4.890347 8.200910 3.141137 43 H 7.495847 1.076215 9.760847 2.939877 8.430389 44 H 3.125130 8.496507 5.740726 8.695972 1.076922 45 H 9.011427 2.729076 11.279739 2.155586 9.531869 46 H 7.465893 4.019537 8.764754 2.137951 7.245559 47 H 10.812155 5.065278 13.112439 3.397099 10.965726 48 H 9.583978 5.880747 11.042277 3.397311 9.067785 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111779 8.060188 7.485675 8.364496 33 H 5.684657 4.935860 6.782472 6.166418 6.994921 34 H 6.905701 6.393464 8.135131 7.703973 8.492333 35 H 6.155311 4.567263 7.079533 5.745959 6.908927 36 H 7.641651 6.262153 8.679876 7.488441 8.617478 37 H 6.510021 5.477934 7.585305 6.716376 7.679759 38 H 6.878418 5.241767 7.733334 6.315583 7.492522 39 H 8.692005 6.902665 9.568023 7.970175 9.251656 40 H 11.115096 10.188879 12.341807 11.511529 12.528667 41 H 11.112967 9.373983 12.033265 10.441315 11.732305 42 H 9.172728 8.566296 10.323556 9.787225 10.608071 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810040 8.420356 10.573009 9.292811 10.339617 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310420 3.326627 0.000000 34 H 9.860042 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221812 4.677294 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977993 2.481677 4.887658 4.824468 1.768631 38 H 8.661111 4.021567 2.530844 3.477143 3.441561 39 H 10.395784 4.260713 4.486807 4.652140 3.443779 40 H 13.880474 4.514213 6.118361 4.702369 6.481129 41 H 12.868363 5.748876 6.554733 6.208336 5.498377 42 H 11.904196 4.686794 3.636819 2.543240 6.701906 43 H 6.621749 5.159313 4.589508 5.146984 5.893664 44 H 11.355653 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838858 5.867999 6.893412 6.637274 46 H 4.588434 5.533688 4.471873 5.918496 3.687648 47 H 2.665328 8.940388 7.657960 8.959211 8.104041 48 H 2.666965 8.006617 6.670014 8.255198 5.947832 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030783 4.588938 2.400735 0.000000 40 H 5.012717 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555218 5.339185 4.216684 43 H 6.831244 5.669367 6.558941 8.232594 9.327578 44 H 7.099285 8.264028 3.743432 4.593961 6.582531 45 H 7.975076 6.751378 7.385588 9.197415 11.158009 46 H 5.407591 4.834086 4.361603 5.890332 9.428249 47 H 9.673618 8.510770 8.750571 10.620948 13.245279 48 H 7.710649 7.101366 6.423445 7.945960 11.846202 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390223 7.451967 0.000000 44 H 5.497807 4.153381 9.283160 0.000000 45 H 11.556147 9.167829 2.260230 10.223827 0.000000 46 H 8.356572 8.027165 4.769049 7.688008 4.279918 47 H 13.081591 11.124411 4.703255 11.485174 2.451355 48 H 10.378811 10.227725 6.322890 9.316615 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467891270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069571993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003471 -0.000002070 2 9 0.000000214 -0.000003828 -0.000001287 3 9 0.000000366 -0.000000422 -0.000001571 4 8 -0.000000129 0.000001542 0.000000552 5 7 -0.000000552 -0.000001831 0.000002454 6 7 0.000000434 0.000000229 -0.000001259 7 7 -0.000001274 -0.000000232 0.000004196 8 7 -0.000001557 -0.000002230 0.000004815 9 7 -0.000000112 0.000005690 0.000001721 10 6 0.000000039 -0.000000340 -0.000000220 11 6 0.000000519 -0.000000702 -0.000002142 12 6 -0.000000418 -0.000001937 0.000001279 13 6 0.000000145 -0.000000391 -0.000000703 14 6 0.000000919 0.000001051 -0.000003462 15 6 0.000000338 -0.000001119 -0.000001775 16 6 0.000000321 -0.000002074 -0.000001151 17 6 0.000000114 0.000001320 -0.000000350 18 6 0.000000333 -0.000000560 -0.000000977 19 6 0.000000210 -0.000002184 -0.000001455 20 6 0.000000312 0.000001355 -0.000000666 21 6 -0.000000958 -0.000003434 0.000003616 22 6 0.000000309 -0.000002512 -0.000001564 23 6 0.000000319 -0.000000377 -0.000001376 24 6 0.000000110 0.000000731 -0.000000430 25 6 -0.000001025 -0.000000937 0.000005078 26 6 0.000000065 0.000000120 -0.000000430 27 6 0.000000103 0.000002673 0.000000101 28 6 -0.000000006 0.000001397 0.000000081 29 6 0.000000097 0.000003952 0.000000682 30 6 0.000000098 0.000003335 0.000000665 31 6 -0.000000563 0.000004505 0.000001478 32 1 0.000000633 -0.000002036 -0.000002776 33 1 -0.000000541 -0.000001737 0.000001722 34 1 -0.000000291 -0.000003492 0.000000643 35 1 0.000000806 0.000002363 -0.000002802 36 1 0.000001001 0.000001362 -0.000003681 37 1 0.000001269 0.000000757 -0.000004825 38 1 -0.000000402 0.000001451 0.000001887 39 1 0.000000044 0.000002648 0.000000106 40 1 0.000000336 -0.000003525 -0.000001878 41 1 0.000000234 0.000002674 -0.000000502 42 1 -0.000000969 -0.000004731 0.000002936 43 1 0.000000191 -0.000003508 -0.000001393 44 1 -0.000001622 0.000000359 0.000006261 45 1 0.000000147 -0.000001393 -0.000000794 46 1 0.000000134 0.000003191 -0.000000015 47 1 -0.000000075 0.000000841 0.000000245 48 1 -0.000000074 0.000005459 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000056 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= -1.55D-11 DEPred=-1.59D-12 R= 9.71D+00 Trust test= 9.71D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00123 0.00238 0.00329 0.00386 0.00611 Eigenvalues --- 0.00762 0.00958 0.01405 0.01444 0.01591 Eigenvalues --- 0.01854 0.01929 0.01936 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02222 0.02229 Eigenvalues --- 0.02240 0.02252 0.02255 0.02278 0.02290 Eigenvalues --- 0.02300 0.02316 0.02324 0.02332 0.02469 Eigenvalues --- 0.02515 0.02584 0.02700 0.03163 0.04115 Eigenvalues --- 0.04910 0.05201 0.05472 0.05577 0.05680 Eigenvalues --- 0.05792 0.06059 0.06316 0.06644 0.06895 Eigenvalues --- 0.07844 0.08261 0.08562 0.09223 0.12993 Eigenvalues --- 0.14797 0.15426 0.15725 0.15982 0.15994 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16025 Eigenvalues --- 0.16039 0.16124 0.16222 0.16955 0.17310 Eigenvalues --- 0.18838 0.19143 0.20725 0.22108 0.22429 Eigenvalues --- 0.22546 0.22810 0.23574 0.23964 0.24252 Eigenvalues --- 0.24709 0.24902 0.24955 0.25073 0.25130 Eigenvalues --- 0.25393 0.25572 0.25919 0.26275 0.27781 Eigenvalues --- 0.29031 0.29525 0.30345 0.31978 0.32688 Eigenvalues --- 0.33006 0.33628 0.33999 0.34525 0.34969 Eigenvalues --- 0.35010 0.35041 0.35309 0.35660 0.35883 Eigenvalues --- 0.35938 0.35968 0.36045 0.36142 0.36168 Eigenvalues --- 0.36173 0.36241 0.36479 0.36594 0.36671 Eigenvalues --- 0.38640 0.40205 0.41866 0.42589 0.42935 Eigenvalues --- 0.43995 0.44533 0.45140 0.46014 0.46597 Eigenvalues --- 0.47247 0.47773 0.47961 0.48253 0.48342 Eigenvalues --- 0.48772 0.49142 0.50309 0.52673 0.53012 Eigenvalues --- 0.53771 0.54763 0.55927 0.56935 0.60920 Eigenvalues --- 0.65880 0.66462 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.39288425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27126 0.72874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 -0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 -0.00000 0.00000 -0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 -0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00000 -0.00000 0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 -0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00000 -0.00000 -0.00000 1.85360 D64 -1.27817 -0.00000 -0.00000 -0.00000 -0.00000 -1.27818 D65 -2.27088 -0.00000 -0.00000 -0.00000 -0.00000 -2.27088 D66 0.88053 -0.00000 -0.00000 -0.00000 -0.00000 0.88052 D67 -0.17795 -0.00000 -0.00000 -0.00000 -0.00000 -0.17795 D68 2.97346 -0.00000 -0.00000 -0.00000 -0.00000 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00000 0.00000 -0.00000 -3.03717 D90 0.10463 -0.00000 -0.00000 0.00000 -0.00000 0.10463 D91 0.10999 -0.00000 -0.00000 0.00000 -0.00000 0.10999 D92 -3.03140 -0.00000 -0.00000 0.00000 -0.00000 -3.03140 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 -0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.538887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589734 2.604817 2 9 0 -3.553212 -0.922579 1.742785 3 9 0 -6.929471 -0.949141 -1.488812 4 8 0 -0.781924 0.296172 -1.225494 5 7 0 -2.162961 1.985911 0.796595 6 7 0 1.557649 -1.052118 0.242965 7 7 0 -1.952313 2.722398 -0.314893 8 7 0 -3.770003 3.465089 0.788666 9 7 0 8.637558 0.813707 -1.740342 10 6 0 -1.499929 -0.193392 -0.121942 11 6 0 -0.867509 -1.557392 0.270764 12 6 0 -1.362008 0.809634 1.042958 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484147 -0.937952 15 6 0 0.486263 -1.378412 0.890780 16 6 0 -3.928669 -0.756606 0.453167 17 6 0 -3.409643 -0.235979 -1.795242 18 6 0 2.649079 -0.943735 1.072461 19 6 0 -5.261913 -0.947331 0.151713 20 6 0 -4.738703 -0.418098 -2.151154 21 6 0 -3.256402 2.432415 1.429534 22 6 0 2.388544 -1.197897 2.391558 23 6 0 -5.642527 -0.770700 -1.166586 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940964 3.596732 -0.270628 26 6 0 5.117473 -0.564217 1.250493 27 6 0 4.009608 -0.218086 -0.859909 28 6 0 6.324766 -0.207226 0.682292 29 6 0 5.212686 0.139707 -1.438541 30 6 0 6.379297 0.147870 -0.669332 31 6 0 7.625297 0.515435 -1.260757 32 1 0 -1.527379 -1.994835 1.021251 33 1 0 -0.315926 1.101865 1.117529 34 1 0 -1.683427 0.381064 1.987340 35 1 0 -0.090133 -2.060883 -1.669899 36 1 0 -1.751065 -2.613709 -1.398584 37 1 0 -0.399895 -3.460447 -0.633887 38 1 0 -1.005499 1.237545 -1.313778 39 1 0 -2.679808 0.034315 -2.543597 40 1 0 -5.973247 -1.219422 0.915819 41 1 0 -5.075236 -0.290685 -3.168996 42 1 0 -3.627189 1.983680 2.335883 43 1 0 3.062511 -1.175393 3.230307 44 1 0 -3.059319 4.354093 -1.027038 45 1 0 5.093028 -0.845651 2.293872 46 1 0 3.100952 -0.226672 -1.443266 47 1 0 7.228195 -0.204239 1.274662 48 1 0 5.256832 0.414229 -2.482573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945549 3.359671 6.046258 2.975118 0.000000 6 N 2.557851 5.327958 8.662613 3.073737 4.835190 7 N 5.860531 4.481381 6.295267 2.843515 1.349886 8 N 7.010923 4.495439 5.886813 4.798697 2.184174 9 N 9.332348 12.796943 15.668545 9.447727 11.156224 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165811 6.368740 2.795162 4.992178 15 C 1.744968 4.153438 7.799989 2.981802 4.283215 16 C 5.204052 1.353378 3.579548 3.718636 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238445 9.915077 4.311582 5.640448 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787716 3.382634 5.783001 4.211384 1.339997 22 C 1.711771 5.983408 10.096760 5.036583 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608438 11.058022 5.102001 6.627956 25 C 6.977617 4.985263 6.169045 4.057945 2.083026 26 C 4.699343 8.692039 12.360453 6.455514 7.727476 27 C 4.960115 8.029108 10.981503 4.832897 6.760342 28 C 6.069808 9.960463 13.451354 7.375507 8.767236 29 C 6.275436 9.385641 12.190984 6.000435 7.924927 30 C 6.751811 10.277106 13.379024 7.184316 8.859882 31 C 8.175441 11.663971 14.630046 8.410153 10.109648 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250096 3.869023 7.398555 2.521121 2.072697 34 H 3.180974 2.292464 6.432267 3.337995 2.055081 35 H 4.379218 4.993502 6.931472 2.496352 5.172692 36 H 4.822953 3.996981 5.440112 3.071905 5.113216 37 H 3.908819 4.693906 7.047902 3.822059 5.900636 38 H 5.136288 4.527644 6.317094 0.971578 2.520604 39 H 6.388344 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574599 2.601858 5.816535 4.980628 41 H 8.294219 5.180873 2.587425 4.749119 5.421269 42 H 5.646095 2.967083 5.842499 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066246 6.574371 44 H 7.932424 5.979893 6.581459 4.657536 3.120478 45 H 4.431104 8.664126 12.603963 6.942964 7.931516 46 H 4.882444 7.410338 10.056511 3.923967 6.133619 47 H 6.770411 10.815447 14.444071 8.406140 9.655005 48 H 7.094787 9.861926 12.302533 6.169340 8.262957 6 7 8 9 10 6 N 0.000000 7 N 5.184400 0.000000 8 N 7.006199 2.252428 0.000000 9 N 7.585508 10.854510 12.937283 0.000000 10 C 3.196771 2.956977 4.400787 10.315140 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553942 2.418860 3.593681 10.379696 1.543397 13 C 4.630222 3.287092 4.147060 11.736183 1.526371 14 C 2.979524 5.374654 6.881582 10.003987 2.538059 15 C 1.293832 4.921071 6.448700 8.841482 2.524844 16 C 5.498291 4.074232 4.237977 12.852527 2.558660 17 C 5.430871 3.614864 4.528173 12.092970 2.539440 18 C 1.375147 6.044674 7.792489 6.845608 4.382223 19 C 6.820977 4.963676 4.701165 14.137766 3.846536 20 C 6.765932 4.582416 4.965890 13.439140 3.828558 21 C 6.060116 2.197218 1.319437 12.415097 3.519537 22 C 2.308266 6.444892 7.889259 7.756889 4.737819 23 C 7.342245 5.152164 5.027053 14.379164 4.311112 24 C 2.445947 6.802157 8.711632 5.379324 5.490861 25 C 6.489461 1.320549 1.351569 11.998645 4.057552 26 C 3.731690 7.951990 9.769126 4.820246 6.768389 27 C 2.814968 6.669932 8.763900 4.822621 5.558795 28 C 4.861302 8.836691 10.742513 3.501494 7.865929 29 C 4.196094 7.698707 9.833988 3.503585 6.848619 30 C 5.051787 8.727517 10.776734 2.586531 7.905586 31 C 6.444746 9.874004 11.947948 1.159155 9.223290 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985764 2.712144 4.198051 9.402943 2.148450 34 H 3.949864 3.294604 3.911755 10.982054 2.193796 35 H 2.718794 5.308816 7.079714 9.189169 2.805569 36 H 4.010092 5.448754 6.768453 10.944746 2.747876 37 H 3.225042 6.382737 7.832263 10.058240 3.485085 38 H 3.773027 2.024603 4.126101 9.661788 1.926789 39 H 5.186647 3.566813 4.905376 11.372574 2.703401 40 H 7.562745 5.763723 5.178329 14.988810 4.705344 41 H 7.497761 5.193960 5.610041 13.831178 4.698599 42 H 6.362305 3.221417 2.146823 12.977229 3.912261 43 H 3.347241 7.273904 8.612719 7.729490 5.746108 44 H 7.221940 2.096436 2.142938 12.241736 4.891883 45 H 4.092402 8.317058 9.970027 5.620680 7.051856 46 H 2.430334 5.958669 8.112993 5.641334 4.786973 47 H 5.825667 9.765942 11.604332 3.480340 8.839161 48 H 4.823141 7.873897 10.074349 3.484221 7.183008 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430303 5.995370 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915481 5.510364 6.982248 5.285703 3.572123 25 C 5.581874 3.462156 4.001742 6.490156 6.151976 26 C 6.145427 6.626779 8.271414 6.570694 4.715975 27 C 5.182513 5.790628 6.990116 5.292941 4.101858 28 C 7.329470 7.762125 9.367883 7.628170 5.958462 29 C 6.539927 7.059266 8.253768 6.554737 5.483567 30 C 7.503859 7.955983 9.365207 7.626018 6.284214 31 C 8.875242 9.282526 10.661062 8.923811 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123256 3.543495 4.880035 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751077 6.231005 5.505676 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007910 45 H 6.334631 6.780283 8.538395 6.894967 4.845079 46 H 4.522986 5.212797 6.146641 4.512167 3.689293 47 H 8.269176 8.652931 10.348888 8.608951 6.854174 48 H 6.998265 7.509644 8.502994 6.866314 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188436 6.811799 4.132503 4.810817 22 C 6.622634 7.216201 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707616 1.466548 9.219149 9.076529 25 C 4.522277 4.151359 7.325866 5.119929 4.784046 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064145 7.477999 2.472177 9.355014 8.845353 28 C 10.270699 10.044786 3.768999 11.622410 11.422488 29 C 9.377970 8.637878 3.748474 10.650248 9.992453 30 C 10.408278 9.860952 4.259104 11.721406 11.230585 31 C 11.749458 11.073401 5.686460 13.046645 12.431122 32 H 2.760819 3.816952 4.306999 3.974935 4.781512 33 H 4.116698 4.454789 3.602466 5.440109 5.705745 34 H 2.947727 4.203390 4.621980 4.235531 5.205814 35 H 4.576342 3.790136 4.033836 5.595139 4.953741 36 H 3.408779 2.926059 5.315650 4.184052 3.783260 37 H 4.576537 4.561198 4.306008 5.529209 5.512100 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338365 4.694721 7.039712 4.004216 5.209366 43 H 7.534222 8.247874 2.209274 8.878389 9.507501 44 H 5.391292 4.667080 8.066021 5.860543 5.182449 45 H 9.207993 9.454521 2.733926 10.574686 10.798333 46 H 7.300196 6.520110 2.654665 8.544052 7.873878 47 H 11.200696 11.071988 4.642849 12.562484 12.449442 48 H 9.714055 8.717970 4.613318 10.928738 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858211 2.533826 9.730168 0.000000 25 C 2.084631 7.647179 5.213026 8.084694 0.000000 26 C 8.895709 3.025001 11.030072 1.398391 9.195962 27 C 8.066078 3.762967 9.672804 1.398285 7.950506 28 C 9.966186 4.404188 12.122374 2.416914 10.061407 29 C 9.230808 4.943139 10.896717 2.417045 8.932920 30 C 10.122800 5.206366 12.067115 2.792794 9.945898 31 C 11.372065 6.610484 13.330347 4.220170 11.050820 32 H 4.770405 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090678 4.619536 3.878423 34 H 2.644511 4.386052 5.191173 5.900075 4.125571 35 H 6.310425 4.835703 5.722497 4.811631 6.487973 36 H 5.977262 5.788442 4.312074 6.337264 6.423217 37 H 6.866089 4.695513 5.916392 5.335333 7.509512 38 H 3.744335 5.583943 5.055368 5.570196 3.224896 39 H 4.676443 7.180689 3.364805 7.310546 4.233840 40 H 4.580509 8.491043 2.155722 9.946754 5.813581 41 H 5.645344 9.351514 2.135856 9.737065 5.297893 42 H 1.077179 6.805481 4.890346 8.200914 3.141137 43 H 7.495847 1.076215 9.760847 2.939877 8.430388 44 H 3.125130 8.496506 5.740727 8.695973 1.076922 45 H 9.011425 2.729075 11.279739 2.155586 9.531865 46 H 7.465901 4.019537 8.764756 2.137951 7.245568 47 H 10.812156 5.065278 13.112439 3.397099 10.965724 48 H 9.583988 5.880747 11.042278 3.397311 9.067794 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111779 8.060188 7.485675 8.364496 33 H 5.684657 4.935867 6.782473 6.166425 6.994926 34 H 6.905703 6.393470 8.135133 7.703979 8.492338 35 H 6.155311 4.567260 7.079533 5.745956 6.908925 36 H 7.641651 6.262151 8.679876 7.488439 8.617477 37 H 6.510022 5.477929 7.585304 6.716371 7.679756 38 H 6.878416 5.241770 7.733333 6.315587 7.492523 39 H 8.692004 6.902666 9.568022 7.970176 9.251656 40 H 11.115096 10.188880 12.341807 11.511531 12.528668 41 H 11.112967 9.373983 12.033264 10.441315 11.732305 42 H 9.172730 8.566303 10.323558 9.787232 10.608076 43 H 2.918230 4.306193 4.251122 5.305741 5.287653 44 H 9.810039 8.420362 10.573008 9.292818 10.339620 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310425 3.326626 0.000000 34 H 9.860047 2.569548 1.773748 0.000000 35 H 8.144487 3.051610 4.221813 4.677294 0.000000 36 H 9.885681 2.507716 4.711256 4.520810 1.771418 37 H 8.977990 2.481677 4.887658 4.824469 1.768631 38 H 8.661113 4.021567 2.530844 3.477143 3.441561 39 H 10.395784 4.260714 4.486807 4.652139 3.443779 40 H 13.880476 4.514213 6.118361 4.702369 6.481128 41 H 12.868362 5.748877 6.554733 6.208335 5.498377 42 H 11.904201 4.686795 3.636819 2.543240 6.701906 43 H 6.621749 5.159313 4.589507 5.146985 5.893664 44 H 11.355657 6.844795 4.764700 5.173443 7.097975 45 H 4.571688 6.838858 5.867996 6.893412 6.637276 46 H 4.588434 5.533688 4.471883 5.918503 3.687644 47 H 2.665327 8.940388 7.657961 8.959213 8.104042 48 H 2.666965 8.006616 6.670023 8.255205 5.947828 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030784 4.588939 2.400735 0.000000 40 H 5.012716 6.203711 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213057 6.990958 4.555217 5.339184 4.216685 43 H 6.831245 5.669367 6.558939 8.232593 9.327579 44 H 7.099285 8.264028 3.743431 4.593959 6.582533 45 H 7.975078 6.751380 7.385585 9.197414 11.158009 46 H 5.407588 4.834080 4.361610 5.890333 9.428251 47 H 9.673619 8.510770 8.750570 10.620948 13.245280 48 H 7.710646 7.101360 6.423451 7.945962 11.846204 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390223 7.451968 0.000000 44 H 5.497806 4.153381 9.283158 0.000000 45 H 11.556146 9.167827 2.260229 10.223822 0.000000 46 H 8.356573 8.027174 4.769050 7.688017 4.279918 47 H 13.081590 11.124412 4.703255 11.485172 2.451354 48 H 10.378811 10.227734 6.322890 9.316624 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467125679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068806408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000003471 -0.000002082 2 9 0.000000207 -0.000003803 -0.000001350 3 9 0.000000398 -0.000000410 -0.000001569 4 8 -0.000000084 0.000001449 0.000000536 5 7 -0.000000789 -0.000001943 0.000002863 6 7 0.000000337 0.000000227 -0.000001275 7 7 -0.000001043 -0.000000259 0.000003958 8 7 -0.000001326 -0.000002524 0.000004911 9 7 -0.000000292 0.000005658 0.000001801 10 6 0.000000052 -0.000000382 -0.000000204 11 6 0.000000523 -0.000000707 -0.000002129 12 6 -0.000000391 -0.000002014 0.000001253 13 6 0.000000143 -0.000000393 -0.000000568 14 6 0.000000924 0.000001059 -0.000003448 15 6 0.000000412 -0.000001101 -0.000001792 16 6 0.000000200 -0.000002099 -0.000001138 17 6 0.000000128 0.000001317 -0.000000382 18 6 0.000000260 -0.000000567 -0.000001053 19 6 0.000000297 -0.000002149 -0.000001483 20 6 0.000000226 0.000001335 -0.000000690 21 6 -0.000001049 -0.000003232 0.000003498 22 6 0.000000279 -0.000002550 -0.000001446 23 6 0.000000301 -0.000000403 -0.000001257 24 6 0.000000140 0.000000738 -0.000000446 25 6 -0.000001359 -0.000000694 0.000005160 26 6 0.000000045 0.000000067 -0.000000383 27 6 0.000000048 0.000002696 0.000000092 28 6 -0.000000022 0.000001293 0.000000348 29 6 -0.000000156 0.000003980 0.000000557 30 6 -0.000000114 0.000003287 0.000000734 31 6 0.000000111 0.000004687 0.000001170 32 1 0.000000636 -0.000002027 -0.000002784 33 1 -0.000000496 -0.000001717 0.000001718 34 1 -0.000000287 -0.000003467 0.000000606 35 1 0.000000807 0.000002359 -0.000002805 36 1 0.000000993 0.000001359 -0.000003686 37 1 0.000001266 0.000000760 -0.000004826 38 1 -0.000000427 0.000001523 0.000001875 39 1 0.000000091 0.000002661 0.000000057 40 1 0.000000365 -0.000003507 -0.000001912 41 1 0.000000233 0.000002675 -0.000000535 42 1 -0.000000884 -0.000004677 0.000002793 43 1 0.000000217 -0.000003508 -0.000001366 44 1 -0.000001586 0.000000343 0.000006236 45 1 0.000000160 -0.000001420 -0.000000796 46 1 0.000000131 0.000003215 -0.000000009 47 1 0.000000009 0.000000828 0.000000252 48 1 -0.000000044 0.000005507 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000025 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -1.46D-11 DEPred=-3.54D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 9.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00233 0.00348 0.00369 0.00600 Eigenvalues --- 0.00763 0.00969 0.01400 0.01444 0.01587 Eigenvalues --- 0.01857 0.01927 0.01935 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02208 0.02220 0.02229 Eigenvalues --- 0.02240 0.02251 0.02255 0.02279 0.02284 Eigenvalues --- 0.02302 0.02316 0.02323 0.02332 0.02467 Eigenvalues --- 0.02516 0.02584 0.02696 0.03135 0.04084 Eigenvalues --- 0.04909 0.05230 0.05465 0.05578 0.05680 Eigenvalues --- 0.05791 0.06067 0.06333 0.06556 0.06893 Eigenvalues --- 0.07832 0.08167 0.08544 0.09232 0.12867 Eigenvalues --- 0.14758 0.15305 0.15713 0.15982 0.15994 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16023 Eigenvalues --- 0.16039 0.16125 0.16210 0.16932 0.17327 Eigenvalues --- 0.18786 0.19229 0.20642 0.22085 0.22338 Eigenvalues --- 0.22475 0.22791 0.23563 0.23934 0.24232 Eigenvalues --- 0.24702 0.24911 0.24958 0.25072 0.25129 Eigenvalues --- 0.25395 0.25598 0.25919 0.26237 0.27884 Eigenvalues --- 0.28922 0.29511 0.30350 0.31979 0.32660 Eigenvalues --- 0.33001 0.33651 0.33955 0.34531 0.34969 Eigenvalues --- 0.35010 0.35042 0.35301 0.35650 0.35883 Eigenvalues --- 0.35938 0.35969 0.36044 0.36142 0.36147 Eigenvalues --- 0.36181 0.36243 0.36477 0.36578 0.36660 Eigenvalues --- 0.38624 0.40312 0.41926 0.42562 0.42945 Eigenvalues --- 0.43939 0.44318 0.45185 0.45967 0.46658 Eigenvalues --- 0.47245 0.47589 0.47991 0.48238 0.48332 Eigenvalues --- 0.48781 0.49137 0.50339 0.52823 0.52993 Eigenvalues --- 0.53860 0.54797 0.55841 0.56750 0.60843 Eigenvalues --- 0.65905 0.66388 1.28920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.11463557D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46826538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27816 D65 -2.27088 0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88054 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00002 0.00002 -3.03714 D90 0.10463 0.00000 0.00000 0.00002 0.00002 0.10465 D91 0.10999 0.00000 0.00000 0.00003 0.00003 0.11002 D92 -3.03140 0.00000 0.00000 0.00003 0.00003 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.507794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589754 2.604817 2 9 0 -3.553208 -0.922562 1.742792 3 9 0 -6.929476 -0.949134 -1.488795 4 8 0 -0.781924 0.296155 -1.225504 5 7 0 -2.162945 1.985913 0.796580 6 7 0 1.557645 -1.052122 0.242968 7 7 0 -1.952299 2.722392 -0.314913 8 7 0 -3.769983 3.465095 0.788646 9 7 0 8.637545 0.813746 -1.740330 10 6 0 -1.499927 -0.193399 -0.121946 11 6 0 -0.867512 -1.557400 0.270766 12 6 0 -1.361996 0.809634 1.042946 13 6 0 -2.968106 -0.399167 -0.485150 14 6 0 -0.773084 -2.484160 -0.937947 15 6 0 0.486260 -1.378422 0.890782 16 6 0 -3.928668 -0.756597 0.453174 17 6 0 -3.409647 -0.235991 -1.795240 18 6 0 2.649076 -0.943744 1.072463 19 6 0 -5.261914 -0.947318 0.151725 20 6 0 -4.738708 -0.418106 -2.151147 21 6 0 -3.256384 2.432424 1.429519 22 6 0 2.388542 -1.197914 2.391559 23 6 0 -5.642530 -0.770696 -1.166574 24 6 0 3.943387 -0.573157 0.490925 25 6 0 -2.940947 3.596729 -0.270651 26 6 0 5.117473 -0.564249 1.250488 27 6 0 4.009596 -0.218047 -0.859896 28 6 0 6.324765 -0.207248 0.682289 29 6 0 5.212671 0.139756 -1.438525 30 6 0 6.379288 0.147890 -0.669324 31 6 0 7.625286 0.515466 -1.260747 32 1 0 -1.527385 -1.994837 1.021254 33 1 0 -0.315913 1.101860 1.117511 34 1 0 -1.683413 0.381071 1.987333 35 1 0 -0.090135 -2.060902 -1.669894 36 1 0 -1.751070 -2.613719 -1.398580 37 1 0 -0.399905 -3.460461 -0.633877 38 1 0 -1.005495 1.237528 -1.313793 39 1 0 -2.679812 0.034294 -2.543600 40 1 0 -5.973247 -1.219400 0.915835 41 1 0 -5.075244 -0.290701 -3.168990 42 1 0 -3.627170 1.983695 2.335872 43 1 0 3.062510 -1.175413 3.230308 44 1 0 -3.059302 4.354086 -1.027065 45 1 0 5.093034 -0.845716 2.293859 46 1 0 3.100935 -0.226610 -1.443246 47 1 0 7.228198 -0.204285 1.274653 48 1 0 5.256811 0.414311 -2.482549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945560 3.359668 6.046260 2.975118 0.000000 6 N 2.557852 5.327952 8.662611 3.073734 4.835177 7 N 5.860544 4.481378 6.295268 2.843515 1.349886 8 N 7.010934 4.495434 5.886812 4.798697 2.184174 9 N 9.332348 12.796928 15.668541 9.447717 11.156186 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549335 2.879530 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165818 6.368744 2.795159 4.992178 15 C 1.744967 4.153436 7.799988 2.981805 4.283212 16 C 5.204052 1.353378 3.579548 3.718635 3.279797 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238438 9.915076 4.311584 5.640438 19 C 6.511871 2.334906 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125909 4.593795 21 C 5.787726 3.382628 5.783001 4.211383 1.339997 22 C 1.711771 5.983403 10.096757 5.036591 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608428 11.058020 5.101999 6.627937 25 C 6.977629 4.985259 6.169045 4.057945 2.083026 26 C 4.699344 8.692035 12.360453 6.455519 7.727474 27 C 4.960114 8.029092 10.981498 4.832880 6.760297 28 C 6.069808 9.960456 13.451354 7.375508 8.767226 29 C 6.275435 9.385624 12.190978 6.000417 7.924879 30 C 6.751811 10.277093 13.379021 7.184307 8.859851 31 C 8.175441 11.663957 14.630043 8.410144 10.109613 32 H 2.791834 2.402988 6.047845 3.294280 4.037423 33 H 3.250112 3.869023 7.398556 2.521120 2.072697 34 H 3.180980 2.292464 6.432269 3.337995 2.055081 35 H 4.379214 4.993507 6.931479 2.496351 5.172692 36 H 4.822949 3.996991 5.440117 3.071899 5.113217 37 H 3.908810 4.693912 7.047904 3.822057 5.900636 38 H 5.136300 4.527642 6.317094 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902918 40 H 6.928406 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421272 42 H 5.646102 2.967076 5.842499 4.860722 2.124471 43 H 2.444569 6.785600 11.052644 6.066255 6.574374 44 H 7.932437 5.979889 6.581458 4.657536 3.120478 45 H 4.431104 8.664126 12.603965 6.942976 7.931532 46 H 4.882443 7.410317 10.056504 3.923938 6.133556 47 H 6.770412 10.815443 14.444071 8.406146 9.655004 48 H 7.094786 9.861905 12.302526 6.169315 8.262894 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006186 2.252428 0.000000 9 N 7.585508 10.854471 12.937239 0.000000 10 C 3.196766 2.956977 4.400786 10.315127 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553928 2.418860 3.593681 10.379667 1.543397 13 C 4.630219 3.287092 4.147058 11.736174 1.526371 14 C 2.979529 5.374653 6.881582 10.003997 2.538059 15 C 1.293832 4.921071 6.448697 8.841482 2.524844 16 C 5.498287 4.074231 4.237973 12.852516 2.558660 17 C 5.430870 3.614867 4.528173 12.092965 2.539440 18 C 1.375147 6.044668 7.792479 6.845608 4.382220 19 C 6.820974 4.963676 4.701161 14.137758 3.846536 20 C 6.765931 4.582419 4.965890 13.439137 3.828558 21 C 6.060102 2.197218 1.319437 12.415056 3.519536 22 C 2.308266 6.444897 7.889260 7.756889 4.737822 23 C 7.342243 5.152165 5.027052 14.379159 4.311112 24 C 2.445946 6.802141 8.711613 5.379324 5.490855 25 C 6.489449 1.320549 1.351569 11.998602 4.057551 26 C 3.731688 7.951992 9.769125 4.820246 6.768389 27 C 2.814969 6.669885 8.763851 4.822622 5.558778 28 C 4.861301 8.836684 10.742503 3.501495 7.865926 29 C 4.196095 7.698656 9.833934 3.503586 6.848602 30 C 5.051786 8.727486 10.776699 2.586532 7.905575 31 C 6.444746 9.873968 11.947907 1.159155 9.223278 32 H 3.318411 4.921194 5.907133 10.901389 2.133739 33 H 2.985747 2.712143 4.198051 9.402908 2.148450 34 H 3.949849 3.294604 3.911756 10.982024 2.193796 35 H 2.718797 5.308815 7.079714 9.189177 2.805569 36 H 4.010094 5.448753 6.768453 10.944754 2.747875 37 H 3.225051 6.382737 7.832262 10.058260 3.485085 38 H 3.773021 2.024603 4.126100 9.661768 1.926789 39 H 5.186646 3.566818 4.905379 11.372570 2.703401 40 H 7.562742 5.763722 5.178324 14.988801 4.705344 41 H 7.497762 5.193964 5.610044 13.831177 4.698599 42 H 6.362290 3.221417 2.146823 12.977189 3.912259 43 H 3.347241 7.273911 8.612723 7.729489 5.746111 44 H 7.221930 2.096436 2.142938 12.241691 4.891882 45 H 4.092400 8.317079 9.970047 5.620681 7.051863 46 H 2.430335 5.958600 8.112925 5.641335 4.786947 47 H 5.825666 9.765945 11.604334 3.480340 8.839162 48 H 4.823142 7.873827 10.074276 3.484222 7.182985 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479928 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377660 5.854524 4.257441 2.213532 19 C 4.438146 4.369269 2.442874 4.868147 5.811502 20 C 4.706358 4.807469 2.431242 4.633207 6.121750 21 C 4.792505 2.524201 3.430302 5.995370 5.368441 22 C 3.902421 4.462684 6.132466 4.768220 2.429731 23 C 5.048331 5.069753 2.784765 5.167178 6.493390 24 C 4.915481 5.510347 6.982243 5.285708 3.572123 25 C 5.581873 3.462156 4.001741 6.490156 6.151975 26 C 6.145426 6.626776 8.271414 6.570691 4.715974 27 C 5.182513 5.790590 6.990104 5.292956 4.101858 28 C 7.329469 7.762115 9.367881 7.628169 5.958462 29 C 6.539927 7.059227 8.253755 6.554753 5.483567 30 C 7.503859 7.955957 9.365199 7.626026 6.284213 31 C 8.875242 9.282499 10.661053 8.923821 7.692957 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893506 4.194700 3.000953 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747831 3.732115 39 H 3.706558 3.898859 2.123256 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663728 6.461512 41 H 5.580452 5.721831 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751075 6.231005 5.505671 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784915 7.210849 7.007910 45 H 6.334628 6.780294 8.538400 6.894955 4.845077 46 H 4.522987 5.212745 6.146623 4.512193 3.689293 47 H 8.269174 8.652928 10.348889 8.608946 6.854174 48 H 6.998266 7.509595 8.502977 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188437 6.811788 4.132501 4.810819 22 C 6.622632 7.216203 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707615 1.466548 9.219144 9.076528 25 C 4.522274 4.151361 7.325858 5.119927 4.784048 26 C 9.083248 9.060684 2.503737 10.444410 10.427694 27 C 8.064132 7.477991 2.472177 9.355004 8.845348 28 C 10.270695 10.044787 3.768999 11.622407 11.422490 29 C 9.377956 8.637870 3.748474 10.650238 9.992447 30 C 10.408269 9.860948 4.259104 11.721398 11.230583 31 C 11.749448 11.073396 5.686460 13.046637 12.431119 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116699 4.454790 3.602455 5.440110 5.705746 34 H 2.947729 4.203392 4.621967 4.235533 5.205817 35 H 4.576348 3.790141 4.033837 5.595146 4.953747 36 H 3.408787 2.926057 5.315651 4.184061 3.783260 37 H 4.576541 4.561197 4.306012 5.529212 5.512100 38 H 3.955206 2.860594 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338361 4.694722 7.039699 4.004213 5.209367 43 H 7.534219 8.247876 2.209274 8.878386 9.507501 44 H 5.391289 4.667081 8.066015 5.860540 5.182450 45 H 9.207995 9.454527 2.733926 10.574687 10.798337 46 H 7.300179 6.520097 2.654665 8.544039 7.873868 47 H 11.200694 11.071992 4.642849 12.562483 12.449445 48 H 9.714038 8.717957 4.613318 10.928724 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763756 8.794371 0.000000 24 C 7.858191 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213026 8.084677 0.000000 26 C 8.895706 3.025002 11.030072 1.398391 9.195964 27 C 8.066032 3.762966 9.672797 1.398285 7.950457 28 C 9.966174 4.404188 12.122373 2.416914 10.061399 29 C 9.230758 4.943138 10.896710 2.417045 8.932865 30 C 10.122767 5.206366 12.067111 2.792794 9.945864 31 C 11.372027 6.610484 13.330342 4.220170 11.050781 32 H 4.770405 4.224607 4.818665 5.677302 5.910397 33 H 3.242548 3.771769 6.090678 4.619516 3.878423 34 H 2.644512 4.386048 5.191176 5.900056 4.125571 35 H 6.310425 4.835700 5.722504 4.811634 6.487973 36 H 5.977263 5.788441 4.312079 6.337267 6.423216 37 H 6.866088 4.695510 5.916394 5.335343 7.509511 38 H 3.744334 5.583951 5.055367 5.570190 3.224895 39 H 4.676445 7.180693 3.364805 7.310547 4.233844 40 H 4.580506 8.491039 2.155722 9.946748 5.813578 41 H 5.645347 9.351516 2.135856 9.737066 5.297896 42 H 1.077179 6.805478 4.890345 8.200893 3.141137 43 H 7.495849 1.076215 9.760845 2.939876 8.430394 44 H 3.125130 8.496512 5.740726 8.695957 1.076922 45 H 9.011441 2.729078 11.279741 2.155585 9.531888 46 H 7.465839 4.019535 8.764746 2.137951 7.245498 47 H 10.812154 5.065279 13.112440 3.397100 10.965728 48 H 9.583922 5.880746 11.042268 3.397311 9.067719 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364497 33 H 5.684654 4.935820 6.782462 6.166377 6.994895 34 H 6.905695 6.393434 8.135120 7.703941 8.492311 35 H 6.155306 4.567275 7.079530 5.745971 6.908932 36 H 7.641648 6.262164 8.679875 7.488452 8.617483 37 H 6.510018 5.477958 7.585307 6.716400 7.679772 38 H 6.878422 5.241742 7.733333 6.315556 7.492508 39 H 8.692009 6.902659 9.568025 7.970169 9.251654 40 H 11.115093 10.188870 12.341803 11.511519 12.528660 41 H 11.112970 9.373980 12.033267 10.441312 11.732305 42 H 9.172724 8.566258 10.323545 9.787184 10.608043 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810042 8.420313 10.573002 9.292762 10.339587 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310392 3.326629 0.000000 34 H 9.860018 2.569551 1.773748 0.000000 35 H 8.144495 3.051610 4.221808 4.677293 0.000000 36 H 9.885689 2.507717 4.711254 4.520813 1.771418 37 H 8.978009 2.481677 4.887656 4.824469 1.768631 38 H 8.661095 4.021567 2.530843 3.477143 3.441559 39 H 10.395781 4.260709 4.486808 4.652141 3.443781 40 H 13.880467 4.514212 6.118361 4.702370 6.481136 41 H 12.868362 5.748872 6.554734 6.208337 5.498382 42 H 11.904164 4.686794 3.636820 2.543241 6.701905 43 H 6.621749 5.159313 4.589513 5.146981 5.893661 44 H 11.355617 6.844795 4.764700 5.173443 7.097975 45 H 4.571689 6.838856 5.868011 6.893417 6.637263 46 H 4.588435 5.533690 4.471818 5.918457 3.687672 47 H 2.665328 8.940387 7.657958 8.959206 8.104036 48 H 2.666965 8.006619 6.669964 8.255160 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400736 0.000000 40 H 5.012726 6.203717 5.973801 4.938234 0.000000 41 H 4.425031 6.191363 4.726531 2.496964 4.284237 42 H 6.213059 6.990957 4.555217 5.339185 4.216681 43 H 6.831243 5.669364 6.558948 8.232598 9.327573 44 H 7.099283 8.264027 3.743430 4.593963 6.582529 45 H 7.975067 6.751363 7.385602 9.197421 11.158009 46 H 5.407609 4.834123 4.361563 5.890321 9.428238 47 H 9.673614 8.510766 8.750576 10.620953 13.245277 48 H 7.710665 7.101400 6.423407 7.945950 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390224 7.451966 0.000000 44 H 5.497809 4.153381 9.283166 0.000000 45 H 11.556151 9.167840 2.260235 10.223848 0.000000 46 H 8.356566 8.027115 4.769046 7.687946 4.279918 47 H 13.081595 11.124408 4.703258 11.485178 2.451355 48 H 10.378806 10.227672 6.322888 9.316545 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473044614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074725295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000003468 -0.000002096 2 9 0.000000216 -0.000003792 -0.000001415 3 9 0.000000379 -0.000000410 -0.000001597 4 8 -0.000000030 0.000001475 0.000000490 5 7 -0.000001147 -0.000001983 0.000003128 6 7 0.000000223 0.000000197 -0.000001237 7 7 -0.000000837 -0.000000285 0.000003845 8 7 -0.000001211 -0.000002743 0.000005091 9 7 -0.000000344 0.000005624 0.000001832 10 6 0.000000016 -0.000000402 -0.000000168 11 6 0.000000497 -0.000000690 -0.000002100 12 6 -0.000000359 -0.000002034 0.000001254 13 6 0.000000080 -0.000000420 -0.000000485 14 6 0.000000918 0.000001037 -0.000003467 15 6 0.000000542 -0.000001057 -0.000001841 16 6 0.000000170 -0.000002087 -0.000001158 17 6 0.000000185 0.000001332 -0.000000349 18 6 0.000000157 -0.000000584 -0.000001123 19 6 0.000000357 -0.000002141 -0.000001506 20 6 0.000000172 0.000001330 -0.000000732 21 6 -0.000000961 -0.000003242 0.000003386 22 6 0.000000241 -0.000002569 -0.000001305 23 6 0.000000323 -0.000000425 -0.000001130 24 6 0.000000193 0.000000756 -0.000000483 25 6 -0.000001511 -0.000000533 0.000005112 26 6 0.000000222 0.000000117 -0.000000351 27 6 0.000000122 0.000002737 -0.000000086 28 6 -0.000000041 0.000001360 0.000000173 29 6 0.000000041 0.000003946 0.000000696 30 6 -0.000000121 0.000003296 0.000000676 31 6 -0.000000086 0.000004644 0.000001250 32 1 0.000000663 -0.000002033 -0.000002783 33 1 -0.000000469 -0.000001723 0.000001721 34 1 -0.000000306 -0.000003448 0.000000568 35 1 0.000000796 0.000002351 -0.000002793 36 1 0.000000995 0.000001355 -0.000003687 37 1 0.000001258 0.000000763 -0.000004833 38 1 -0.000000430 0.000001551 0.000001867 39 1 0.000000104 0.000002680 0.000000038 40 1 0.000000391 -0.000003507 -0.000001929 41 1 0.000000221 0.000002687 -0.000000561 42 1 -0.000000858 -0.000004611 0.000002691 43 1 0.000000255 -0.000003503 -0.000001340 44 1 -0.000001574 0.000000366 0.000006201 45 1 0.000000144 -0.000001411 -0.000000752 46 1 0.000000116 0.000003190 -0.000000000 47 1 -0.000000033 0.000000834 0.000000259 48 1 -0.000000065 0.000005473 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000045 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= -3.96D-11 DEPred=-3.51D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00137 0.00241 0.00317 0.00378 0.00612 Eigenvalues --- 0.00761 0.00956 0.01405 0.01444 0.01591 Eigenvalues --- 0.01855 0.01929 0.01933 0.02104 0.02121 Eigenvalues --- 0.02180 0.02188 0.02208 0.02222 0.02229 Eigenvalues --- 0.02240 0.02252 0.02255 0.02279 0.02286 Eigenvalues --- 0.02301 0.02316 0.02324 0.02332 0.02468 Eigenvalues --- 0.02516 0.02585 0.02700 0.03159 0.04115 Eigenvalues --- 0.04910 0.05209 0.05468 0.05577 0.05680 Eigenvalues --- 0.05793 0.06065 0.06318 0.06638 0.06892 Eigenvalues --- 0.07842 0.08255 0.08537 0.09205 0.12996 Eigenvalues --- 0.14707 0.15424 0.15722 0.15983 0.15995 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16024 Eigenvalues --- 0.16039 0.16122 0.16218 0.16948 0.17304 Eigenvalues --- 0.18852 0.19130 0.20592 0.22107 0.22419 Eigenvalues --- 0.22542 0.22810 0.23563 0.23947 0.24241 Eigenvalues --- 0.24706 0.24904 0.24941 0.25076 0.25131 Eigenvalues --- 0.25404 0.25559 0.25919 0.26254 0.27781 Eigenvalues --- 0.29003 0.29537 0.30351 0.31978 0.32692 Eigenvalues --- 0.32955 0.33645 0.34025 0.34550 0.34968 Eigenvalues --- 0.35010 0.35041 0.35306 0.35683 0.35887 Eigenvalues --- 0.35939 0.35970 0.36045 0.36142 0.36168 Eigenvalues --- 0.36178 0.36262 0.36498 0.36585 0.36654 Eigenvalues --- 0.38641 0.40135 0.41880 0.42518 0.42934 Eigenvalues --- 0.43905 0.44615 0.45242 0.45918 0.46689 Eigenvalues --- 0.47230 0.47504 0.47969 0.48273 0.48342 Eigenvalues --- 0.48774 0.49145 0.50332 0.52896 0.53031 Eigenvalues --- 0.53909 0.54730 0.55933 0.56968 0.60906 Eigenvalues --- 0.65842 0.66410 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.55986211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37185033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00003 -0.00003 1.85358 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00003 -0.00003 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 -0.00006 -0.00006 -3.03721 D90 0.10465 -0.00000 0.00000 -0.00007 -0.00007 0.10458 D91 0.11002 -0.00000 0.00000 -0.00007 -0.00007 0.10995 D92 -3.03138 -0.00000 0.00000 -0.00007 -0.00007 -3.03145 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.982544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589708 2.604815 2 9 0 -3.553216 -0.922604 1.742776 3 9 0 -6.929465 -0.949148 -1.488831 4 8 0 -0.781925 0.296195 -1.225482 5 7 0 -2.162982 1.985908 0.796616 6 7 0 1.557654 -1.052112 0.242960 7 7 0 -1.952331 2.722409 -0.314862 8 7 0 -3.770033 3.465076 0.788693 9 7 0 8.637580 0.813651 -1.740355 10 6 0 -1.499931 -0.193382 -0.121936 11 6 0 -0.867505 -1.557382 0.270760 12 6 0 -1.362022 0.809635 1.042972 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773072 -2.484128 -0.937963 15 6 0 0.486267 -1.378400 0.890776 16 6 0 -3.928670 -0.756619 0.453158 17 6 0 -3.409641 -0.235961 -1.795242 18 6 0 2.649084 -0.943723 1.072456 19 6 0 -5.261912 -0.947347 0.151699 20 6 0 -4.738699 -0.418083 -2.151160 21 6 0 -3.256430 2.432399 1.429553 22 6 0 2.388546 -1.197874 2.391556 23 6 0 -5.642523 -0.770703 -1.166599 24 6 0 3.943399 -0.573155 0.490916 25 6 0 -2.940989 3.596736 -0.270594 26 6 0 5.117471 -0.564165 1.250502 27 6 0 4.009629 -0.218148 -0.859931 28 6 0 6.324768 -0.207188 0.682299 29 6 0 5.212710 0.139630 -1.438565 30 6 0 6.379311 0.147843 -0.669341 31 6 0 7.625315 0.515392 -1.260769 32 1 0 -1.527372 -1.994834 1.021244 33 1 0 -0.315943 1.101872 1.117551 34 1 0 -1.683443 0.381055 1.987349 35 1 0 -0.090130 -2.060856 -1.669908 36 1 0 -1.751058 -2.613693 -1.398594 37 1 0 -0.399881 -3.460429 -0.633905 38 1 0 -1.005502 1.237569 -1.313757 39 1 0 -2.679805 0.034347 -2.543593 40 1 0 -5.973246 -1.219452 0.915799 41 1 0 -5.075230 -0.290659 -3.169002 42 1 0 -3.627221 1.983651 2.335894 43 1 0 3.062512 -1.175369 3.230305 44 1 0 -3.059344 4.354106 -1.026997 45 1 0 5.093016 -0.845545 2.293896 46 1 0 3.100981 -0.226771 -1.443299 47 1 0 7.228188 -0.204161 1.274681 48 1 0 5.256866 0.414103 -2.482609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531190 4.239820 6.277936 0.000000 5 N 4.945533 3.359674 6.046254 2.975118 0.000000 6 N 2.557852 5.327965 8.662615 3.073741 4.835208 7 N 5.860513 4.481386 6.295267 2.843518 1.349886 8 N 7.010908 4.495444 5.886807 4.798698 2.184174 9 N 9.332349 12.796963 15.668555 9.447747 11.156279 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549309 2.879532 6.363943 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824838 14 C 3.953270 4.165804 6.368736 2.795164 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283218 16 C 5.204050 1.353378 3.579548 3.718635 3.279798 17 C 6.195069 3.606891 3.604398 2.740932 3.634363 18 C 2.534874 6.238452 9.915080 4.311582 5.640462 19 C 6.511873 2.334905 2.339247 4.849052 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593787 21 C 5.787703 3.382636 5.782993 4.211383 1.339997 22 C 1.711771 5.983412 10.096762 5.036575 5.778989 23 C 7.455130 3.585072 1.338618 4.976660 4.853898 24 C 3.973641 7.608449 11.058026 5.102007 6.627982 25 C 6.977600 4.985269 6.169044 4.057947 2.083026 26 C 4.699343 8.692043 12.360454 6.455508 7.727476 27 C 4.960117 8.029132 10.981514 4.832926 6.760410 28 C 6.069807 9.960471 13.451357 7.375507 8.767248 29 C 6.275437 9.385666 12.190996 6.000464 7.924999 30 C 6.751812 10.277123 13.379032 7.184331 8.859927 31 C 8.175442 11.663990 14.630055 8.410172 10.109699 32 H 2.791836 2.402983 6.047855 3.294280 4.037421 33 H 3.250076 3.869023 7.398553 2.521122 2.072697 34 H 3.180963 2.292464 6.432264 3.337996 2.055081 35 H 4.379225 4.993495 6.931464 2.496354 5.172694 36 H 4.822958 3.996969 5.440106 3.071910 5.113214 37 H 3.908832 4.693899 7.047900 3.822060 5.900636 38 H 5.136271 4.527646 6.317097 0.971578 2.520605 39 H 6.388340 4.477896 4.487694 2.325495 3.902908 40 H 6.928410 2.574598 2.601859 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421262 42 H 5.646085 2.967083 5.842487 4.860721 2.124471 43 H 2.444568 6.785609 11.052648 6.066237 6.574368 44 H 7.932406 5.979900 6.581461 4.657539 3.120478 45 H 4.431102 8.664121 12.603960 6.942947 7.931487 46 H 4.882448 7.410370 10.056527 3.924016 6.133717 47 H 6.770410 10.815449 14.444070 8.406134 9.655001 48 H 7.094789 9.861957 12.302549 6.169382 8.263053 6 7 8 9 10 6 N 0.000000 7 N 5.184416 0.000000 8 N 7.006217 2.252428 0.000000 9 N 7.585509 10.854566 12.937349 0.000000 10 C 3.196779 2.956979 4.400787 10.315160 0.000000 11 C 2.477391 4.453809 5.823918 10.000650 1.553921 12 C 3.553960 2.418860 3.593681 10.379738 1.543397 13 C 4.630227 3.287095 4.147059 11.736200 1.526371 14 C 2.979519 5.374657 6.881581 10.003976 2.538059 15 C 1.293832 4.921073 6.448703 8.841484 2.524844 16 C 5.498296 4.074237 4.237978 12.852544 2.558660 17 C 5.430875 3.614863 4.528166 12.092983 2.539441 18 C 1.375147 6.044684 7.792503 6.845609 4.382227 19 C 6.820982 4.963680 4.701165 14.137781 3.846536 20 C 6.765935 4.582415 4.965881 13.439150 3.828558 21 C 6.060134 2.197218 1.319437 12.415158 3.519536 22 C 2.308266 6.444884 7.889257 7.756890 4.737816 23 C 7.342248 5.152165 5.027048 14.379176 4.311111 24 C 2.445947 6.802180 8.711660 5.379325 5.490870 25 C 6.489477 1.320549 1.351569 11.998709 4.057554 26 C 3.731692 7.951983 9.769124 4.820246 6.768388 27 C 2.814968 6.670003 8.763975 4.822622 5.558822 28 C 4.861305 8.836698 10.742525 3.501494 7.865933 29 C 4.196094 7.698784 9.834071 3.503586 6.848647 30 C 5.051788 8.727561 10.776786 2.586532 7.905603 31 C 6.444748 9.874056 11.948008 1.159155 9.223309 32 H 3.318409 4.921194 5.907134 10.901388 2.133739 33 H 2.985787 2.712142 4.198050 9.402992 2.148451 34 H 3.949883 3.294604 3.911755 10.982096 2.193795 35 H 2.718791 5.308820 7.079713 9.189160 2.805569 36 H 4.010088 5.448758 6.768451 10.944737 2.747876 37 H 3.225032 6.382740 7.832262 10.058215 3.485085 38 H 3.773032 2.024605 4.126102 9.661817 1.926789 39 H 5.186649 3.566810 4.905368 11.372586 2.703402 40 H 7.562749 5.763727 5.178331 14.988825 4.705343 41 H 7.497763 5.193957 5.610030 13.831186 4.698599 42 H 6.362323 3.221417 2.146823 12.977289 3.912258 43 H 3.347241 7.273895 8.612716 7.729492 5.746104 44 H 7.221956 2.096436 2.142938 12.241802 4.891886 45 H 4.092406 8.317020 9.969991 5.620680 7.051845 46 H 2.430332 5.958775 8.113098 5.641334 4.787014 47 H 5.825669 9.765931 11.604326 3.480340 8.839159 48 H 4.823140 7.874004 10.074462 3.484222 7.183045 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857111 4.479932 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658646 4.377682 5.854529 4.257438 2.213533 19 C 4.438145 4.369267 2.442874 4.868135 5.811506 20 C 4.706362 4.807465 2.431242 4.633205 6.121752 21 C 4.792506 2.524201 3.430299 5.995368 5.368449 22 C 3.902421 4.462682 6.132464 4.768225 2.429732 23 C 5.048332 5.069749 2.784765 5.167171 6.493393 24 C 4.915482 5.510387 6.982255 5.285699 3.572124 25 C 5.581875 3.462156 4.001744 6.490158 6.151978 26 C 6.145430 6.626781 8.271413 6.570702 4.715976 27 C 5.182513 5.790683 6.990137 5.292918 4.101858 28 C 7.329473 7.762136 9.367886 7.628173 5.958464 29 C 6.539928 7.059322 8.253789 6.554715 5.483567 30 C 7.503861 7.956018 9.365220 7.626009 6.284215 31 C 8.875244 9.282566 10.661077 8.923801 7.692958 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158546 2.616623 34 H 2.714769 1.085744 2.893503 4.194699 3.000966 35 H 2.150346 4.149355 3.528119 1.086882 2.712025 36 H 2.164070 4.222767 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421653 2.686499 3.747836 3.732108 39 H 3.706564 3.898855 2.123257 3.543500 4.880036 40 H 5.157408 5.039519 3.415613 5.663713 6.461516 41 H 5.580457 5.721825 3.413911 5.319531 6.971028 42 H 4.941632 2.860260 3.751070 6.231000 5.505682 43 H 4.934560 5.319885 7.125692 5.813692 3.485923 44 H 6.436926 4.441727 4.784919 7.210853 7.007911 45 H 6.334635 6.780261 8.538387 6.894987 4.845082 46 H 4.522986 5.212876 6.146672 4.512129 3.689293 47 H 8.269178 8.652929 10.348887 8.608961 6.854176 48 H 6.998265 7.509717 8.503023 6.866282 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740384 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402217 4.188427 6.811814 4.132499 4.810808 22 C 6.622636 7.216199 1.368392 7.975539 8.487754 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874297 7.707621 1.466548 9.219156 9.076532 25 C 4.522281 4.151356 7.325876 5.119933 4.784042 26 C 9.083251 9.060680 2.503737 10.444414 10.427690 27 C 8.064164 7.478014 2.472178 9.355031 8.845366 28 C 10.270704 10.044787 3.769000 11.622414 11.422489 29 C 9.377991 8.637895 3.748475 10.650266 9.992466 30 C 10.408292 9.860961 4.259105 11.721418 11.230593 31 C 11.749474 11.073412 5.686461 13.046658 12.431131 32 H 2.760821 3.816958 4.306998 3.974938 4.781518 33 H 4.116698 4.454788 3.602482 5.440109 5.705743 34 H 2.947726 4.203388 4.621997 4.235529 5.205811 35 H 4.576335 3.790133 4.033837 5.595130 4.953736 36 H 3.408769 2.926062 5.315649 4.184042 3.783261 37 H 4.576532 4.561201 4.306003 5.529203 5.512102 38 H 3.955210 2.860595 4.879349 5.003843 4.168835 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338360 4.694711 7.039729 4.004208 5.209354 43 H 7.534224 8.247872 2.209275 8.878392 9.507500 44 H 5.391298 4.667079 8.066030 5.860549 5.182447 45 H 9.207988 9.454513 2.733927 10.574682 10.798327 46 H 7.300224 6.520134 2.654667 8.544075 7.873897 47 H 11.200696 11.071985 4.642849 12.562485 12.449440 48 H 9.714082 8.717993 4.613319 10.928761 10.035622 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763749 8.794373 0.000000 24 C 7.858240 2.533826 9.730173 0.000000 25 C 2.084631 7.647174 5.213026 8.084719 0.000000 26 C 8.895711 3.025000 11.030072 1.398391 9.195956 27 C 8.066149 3.762970 9.672817 1.398285 7.950581 28 C 9.966201 4.404187 12.122376 2.416915 10.061415 29 C 9.230884 4.943141 10.896731 2.417045 8.933003 30 C 10.122849 5.206367 12.067124 2.792795 9.945947 31 C 11.372121 6.610485 13.330358 4.220171 11.050878 32 H 4.770403 4.224607 4.818674 5.677301 5.910399 33 H 3.242547 3.771761 6.090676 4.619565 3.878422 34 H 2.644511 4.386057 5.191170 5.900100 4.125571 35 H 6.310424 4.835707 5.722489 4.811628 6.487975 36 H 5.977257 5.788445 4.312068 6.337261 6.423219 37 H 6.866087 4.695518 5.916390 5.335322 7.509514 38 H 3.744335 5.583931 5.055371 5.570205 3.224898 39 H 4.676434 7.180685 3.364805 7.310549 4.233834 40 H 4.580507 8.491047 2.155722 9.946761 5.813586 41 H 5.645333 9.351513 2.135856 9.737067 5.297886 42 H 1.077179 6.805486 4.890334 8.200944 3.141137 43 H 7.495848 1.076215 9.760848 2.939877 8.430380 44 H 3.125130 8.496498 5.740729 8.695996 1.076922 45 H 9.011396 2.729072 11.279734 2.155586 9.531825 46 H 7.465999 4.019542 8.764775 2.137951 7.245677 47 H 10.812154 5.065276 13.112438 3.397100 10.965713 48 H 9.584088 5.880750 11.042297 3.397311 9.067910 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684658 4.935936 6.782486 6.166493 6.994969 34 H 6.905709 6.393521 8.135147 7.704031 8.492373 35 H 6.155321 4.567237 7.079539 5.745935 6.908918 36 H 7.641659 6.262133 8.679881 7.488421 8.617470 37 H 6.510031 5.477888 7.585306 6.716330 7.679735 38 H 6.878405 5.241813 7.733331 6.315632 7.492546 39 H 8.692001 6.902681 9.568022 7.970192 9.251664 40 H 11.115098 10.188897 12.341812 11.511548 12.528680 41 H 11.112964 9.373993 12.033264 10.441326 11.732311 42 H 9.172735 8.566370 10.323576 9.787304 10.608125 43 H 2.918226 4.306197 4.251120 5.305744 5.287655 44 H 9.810030 8.420439 10.573014 9.292904 10.339670 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310472 3.326623 0.000000 34 H 9.860086 2.569546 1.773748 0.000000 35 H 8.144479 3.051610 4.221821 4.677297 0.000000 36 H 9.885673 2.507715 4.711259 4.520807 1.771418 37 H 8.977967 2.481677 4.887661 4.824469 1.768631 38 H 8.661140 4.021567 2.530842 3.477142 3.441563 39 H 10.395795 4.260721 4.486806 4.652137 3.443780 40 H 13.880490 4.514214 6.118360 4.702366 6.481118 41 H 12.868369 5.748885 6.554731 6.208331 5.498373 42 H 11.904257 4.686791 3.636819 2.543240 6.701903 43 H 6.621751 5.159313 4.589501 5.146988 5.893669 44 H 11.355717 6.844798 4.764699 5.173443 7.097978 45 H 4.571688 6.838862 5.867968 6.893396 6.637298 46 H 4.588434 5.533684 4.471981 5.918573 3.687601 47 H 2.665328 8.940390 7.657959 8.959216 8.104055 48 H 2.666965 8.006613 6.670111 8.255272 5.947795 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785411 0.000000 39 H 3.030794 4.588945 2.400735 0.000000 40 H 5.012703 6.203704 5.973805 4.938234 0.000000 41 H 4.425037 6.191369 4.726532 2.496964 4.284237 42 H 6.213047 6.990953 4.555217 5.339174 4.216678 43 H 6.831247 5.669373 6.558926 8.232589 9.327583 44 H 7.099289 8.264031 3.743434 4.593955 6.582540 45 H 7.975097 6.751411 7.385556 9.197404 11.158006 46 H 5.407557 4.834014 4.361682 5.890358 9.428274 47 H 9.673629 8.510783 8.750557 10.620943 13.245281 48 H 7.710618 7.101302 6.423517 7.945985 11.846227 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.390221 7.451973 0.000000 44 H 5.497802 4.153381 9.283147 0.000000 45 H 11.556140 9.167804 2.260219 10.223779 0.000000 46 H 8.356588 8.027264 4.769056 7.688130 4.279919 47 H 13.081587 11.124414 4.703251 11.485157 2.451353 48 H 10.378827 10.227828 6.322895 9.316747 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458023461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2059704236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000003499 -0.000002185 2 9 0.000000192 -0.000003845 -0.000001363 3 9 0.000000513 -0.000000413 -0.000001508 4 8 -0.000000006 0.000001519 0.000000537 5 7 -0.000000374 -0.000002081 0.000002708 6 7 0.000000496 0.000000244 -0.000001258 7 7 -0.000001113 -0.000000373 0.000003959 8 7 -0.000001343 -0.000002461 0.000004655 9 7 -0.000000212 0.000005718 0.000001745 10 6 -0.000000002 -0.000000361 -0.000000239 11 6 0.000000541 -0.000000686 -0.000002145 12 6 -0.000000424 -0.000001863 0.000001283 13 6 0.000000171 -0.000000337 -0.000000699 14 6 0.000000919 0.000001005 -0.000003448 15 6 0.000000352 -0.000001112 -0.000001648 16 6 0.000000100 -0.000002139 -0.000001013 17 6 0.000000133 0.000001263 -0.000000392 18 6 0.000000183 -0.000000590 -0.000001073 19 6 0.000000461 -0.000002140 -0.000001369 20 6 0.000000235 0.000001317 -0.000000623 21 6 -0.000001089 -0.000003107 0.000003538 22 6 0.000000380 -0.000002509 -0.000001490 23 6 0.000000115 -0.000000366 -0.000001544 24 6 0.000000197 0.000000743 -0.000000409 25 6 -0.000001464 -0.000000628 0.000005388 26 6 0.000000042 0.000000062 -0.000000440 27 6 0.000000046 0.000002728 0.000000058 28 6 -0.000000027 0.000001302 0.000000267 29 6 -0.000000099 0.000003983 0.000000679 30 6 -0.000000031 0.000003324 0.000000680 31 6 -0.000000139 0.000004563 0.000001336 32 1 0.000000562 -0.000002017 -0.000002762 33 1 -0.000000524 -0.000001719 0.000001701 34 1 -0.000000270 -0.000003523 0.000000620 35 1 0.000000835 0.000002400 -0.000002825 36 1 0.000001008 0.000001372 -0.000003664 37 1 0.000001268 0.000000773 -0.000004824 38 1 -0.000000483 0.000001456 0.000001888 39 1 0.000000084 0.000002651 0.000000108 40 1 0.000000301 -0.000003507 -0.000001913 41 1 0.000000232 0.000002668 -0.000000505 42 1 -0.000000945 -0.000004718 0.000002915 43 1 0.000000216 -0.000003492 -0.000001407 44 1 -0.000001555 0.000000294 0.000006251 45 1 0.000000136 -0.000001454 -0.000000812 46 1 0.000000107 0.000003213 0.000000024 47 1 -0.000000011 0.000000826 0.000000212 48 1 -0.000000038 0.000005517 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000055 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= 4.96D-11 DEPred=-1.98D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00153 0.00229 0.00353 0.00371 0.00606 Eigenvalues --- 0.00761 0.00966 0.01401 0.01446 0.01589 Eigenvalues --- 0.01857 0.01928 0.01934 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02221 0.02229 Eigenvalues --- 0.02240 0.02251 0.02255 0.02279 0.02284 Eigenvalues --- 0.02302 0.02316 0.02323 0.02332 0.02468 Eigenvalues --- 0.02516 0.02584 0.02704 0.03146 0.04092 Eigenvalues --- 0.04910 0.05210 0.05464 0.05581 0.05681 Eigenvalues --- 0.05792 0.06065 0.06333 0.06614 0.06908 Eigenvalues --- 0.07840 0.08203 0.08534 0.09225 0.12890 Eigenvalues --- 0.14690 0.15369 0.15712 0.15983 0.15995 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16025 Eigenvalues --- 0.16040 0.16126 0.16213 0.16934 0.17319 Eigenvalues --- 0.18817 0.19193 0.20576 0.22106 0.22395 Eigenvalues --- 0.22490 0.22782 0.23559 0.23934 0.24234 Eigenvalues --- 0.24705 0.24920 0.24947 0.25079 0.25130 Eigenvalues --- 0.25410 0.25598 0.25920 0.26237 0.27878 Eigenvalues --- 0.28953 0.29514 0.30362 0.31989 0.32664 Eigenvalues --- 0.32993 0.33653 0.33966 0.34528 0.34969 Eigenvalues --- 0.35010 0.35040 0.35298 0.35660 0.35886 Eigenvalues --- 0.35938 0.35968 0.36045 0.36142 0.36148 Eigenvalues --- 0.36177 0.36253 0.36500 0.36591 0.36650 Eigenvalues --- 0.38649 0.40256 0.41846 0.42490 0.42938 Eigenvalues --- 0.43944 0.44332 0.45197 0.45957 0.46689 Eigenvalues --- 0.47236 0.47573 0.48003 0.48286 0.48339 Eigenvalues --- 0.48811 0.49160 0.50342 0.52834 0.53021 Eigenvalues --- 0.53811 0.54759 0.55948 0.56876 0.60896 Eigenvalues --- 0.65881 0.66470 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.28759647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40906 0.59094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 0.00000 1.96349 D14 -2.24633 -0.00000 -0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 0.00000 -0.17690 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00001 -0.90842 D31 1.24178 -0.00000 0.00001 -0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96975 D34 -0.81955 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 -0.00000 0.00001 1.23092 D36 1.18633 -0.00000 0.00001 -0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 0.00000 0.00001 -2.94664 D38 -0.89618 -0.00000 0.00001 -0.00000 0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00002 0.00000 0.00002 1.85360 D64 -1.27819 0.00000 0.00002 0.00000 0.00002 -1.27818 D65 -2.27090 0.00000 0.00002 0.00000 0.00002 -2.27088 D66 0.88051 0.00000 0.00002 0.00000 0.00002 0.88053 D67 -0.17796 0.00000 0.00002 0.00000 0.00002 -0.17795 D68 2.97345 0.00000 0.00002 0.00000 0.00002 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00001 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00004 0.00000 0.00004 -3.03717 D90 0.10458 0.00000 0.00004 0.00000 0.00004 0.10462 D91 0.10995 0.00000 0.00004 0.00000 0.00004 0.10999 D92 -3.03145 0.00000 0.00004 0.00000 0.00004 -3.03141 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00001 0.00000 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00001 0.00000 0.00001 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.724956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589735 2.604816 2 9 0 -3.553211 -0.922578 1.742785 3 9 0 -6.929471 -0.949140 -1.488811 4 8 0 -0.781924 0.296171 -1.225495 5 7 0 -2.162961 1.985911 0.796595 6 7 0 1.557649 -1.052118 0.242965 7 7 0 -1.952315 2.722397 -0.314894 8 7 0 -3.770002 3.465089 0.788669 9 7 0 8.637559 0.813708 -1.740340 10 6 0 -1.499929 -0.193392 -0.121943 11 6 0 -0.867509 -1.557392 0.270763 12 6 0 -1.362007 0.809634 1.042956 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484147 -0.937953 15 6 0 0.486262 -1.378413 0.890779 16 6 0 -3.928669 -0.756605 0.453167 17 6 0 -3.409644 -0.235980 -1.795242 18 6 0 2.649079 -0.943736 1.072460 19 6 0 -5.261913 -0.947329 0.151714 20 6 0 -4.738704 -0.418098 -2.151153 21 6 0 -3.256400 2.432415 1.429536 22 6 0 2.388543 -1.197898 2.391558 23 6 0 -5.642527 -0.770700 -1.166585 24 6 0 3.943391 -0.573156 0.490921 25 6 0 -2.940966 3.596732 -0.270627 26 6 0 5.117472 -0.564215 1.250494 27 6 0 4.009609 -0.218088 -0.859910 28 6 0 6.324766 -0.207224 0.682293 29 6 0 5.212687 0.139706 -1.438541 30 6 0 6.379297 0.147871 -0.669331 31 6 0 7.625298 0.515436 -1.260756 32 1 0 -1.527380 -1.994835 1.021250 33 1 0 -0.315925 1.101865 1.117526 34 1 0 -1.683425 0.381064 1.987339 35 1 0 -0.090133 -2.060883 -1.669900 36 1 0 -1.751065 -2.613709 -1.398585 37 1 0 -0.399895 -3.460448 -0.633888 38 1 0 -1.005499 1.237544 -1.313780 39 1 0 -2.679808 0.034314 -2.543598 40 1 0 -5.973247 -1.219420 0.915820 41 1 0 -5.075238 -0.290686 -3.168996 42 1 0 -3.627186 1.983680 2.335886 43 1 0 3.062511 -1.175394 3.230307 44 1 0 -3.059322 4.354093 -1.027037 45 1 0 5.093027 -0.845648 2.293874 46 1 0 3.100953 -0.226675 -1.443267 47 1 0 7.228194 -0.204235 1.274664 48 1 0 5.256834 0.414227 -2.482573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531203 4.239820 6.277935 0.000000 5 N 4.945548 3.359669 6.046257 2.975119 0.000000 6 N 2.557852 5.327958 8.662613 3.073737 4.835190 7 N 5.860532 4.481379 6.295265 2.843516 1.349886 8 N 7.010922 4.495437 5.886814 4.798699 2.184174 9 N 9.332349 12.796942 15.668546 9.447728 11.156224 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165812 6.368740 2.795162 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283214 16 C 5.204051 1.353377 3.579548 3.718636 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640448 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787715 3.382632 5.783003 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036584 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608437 11.058022 5.102002 6.627955 25 C 6.977617 4.985261 6.169044 4.057947 2.083026 26 C 4.699343 8.692038 12.360454 6.455514 7.727475 27 C 4.960115 8.029108 10.981504 4.832898 6.760343 28 C 6.069808 9.960462 13.451355 7.375507 8.767235 29 C 6.275436 9.385641 12.190985 6.000436 7.924928 30 C 6.751811 10.277105 13.379025 7.184317 8.859881 31 C 8.175441 11.663970 14.630048 8.410154 10.109648 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250097 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993502 6.931472 2.496352 5.172693 36 H 4.822952 3.996982 5.440112 3.071905 5.113216 37 H 3.908818 4.693907 7.047902 3.822059 5.900636 38 H 5.136289 4.527643 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749120 5.421269 42 H 5.646093 2.967082 5.842502 4.860724 2.124471 43 H 2.444568 6.785604 11.052646 6.066247 6.574371 44 H 7.932425 5.979891 6.581457 4.657538 3.120478 45 H 4.431104 8.664124 12.603963 6.942964 7.931514 46 H 4.882445 7.410338 10.056513 3.923969 6.133621 47 H 6.770411 10.815446 14.444071 8.406141 9.655003 48 H 7.094787 9.861926 12.302535 6.169342 8.262958 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006199 2.252428 0.000000 9 N 7.585508 10.854511 12.937283 0.000000 10 C 3.196771 2.956977 4.400788 10.315140 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553941 2.418860 3.593681 10.379695 1.543397 13 C 4.630222 3.287091 4.147061 11.736184 1.526371 14 C 2.979525 5.374654 6.881583 10.003989 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498290 4.074230 4.237976 12.852527 2.558660 17 C 5.430871 3.614863 4.528175 12.092972 2.539440 18 C 1.375147 6.044675 7.792488 6.845608 4.382223 19 C 6.820977 4.963674 4.701165 14.137767 3.846536 20 C 6.765932 4.582415 4.965892 13.439142 3.828558 21 C 6.060115 2.197218 1.319437 12.415096 3.519537 22 C 2.308266 6.444893 7.889258 7.756890 4.737819 23 C 7.342245 5.152162 5.027054 14.379166 4.311112 24 C 2.445947 6.802158 8.711631 5.379324 5.490861 25 C 6.489461 1.320549 1.351569 11.998646 4.057552 26 C 3.731690 7.951990 9.769124 4.820246 6.768389 27 C 2.814969 6.669935 8.763901 4.822622 5.558796 28 C 4.861303 8.836692 10.742511 3.501495 7.865929 29 C 4.196094 7.698709 9.833989 3.503586 6.848620 30 C 5.051787 8.727518 10.776733 2.586532 7.905586 31 C 6.444747 9.874006 11.947948 1.159155 9.223290 32 H 3.318410 4.921192 5.907134 10.901389 2.133739 33 H 2.985763 2.712144 4.198050 9.402942 2.148450 34 H 3.949862 3.294604 3.911755 10.982052 2.193796 35 H 2.718795 5.308817 7.079715 9.189170 2.805569 36 H 4.010092 5.448754 6.768455 10.944747 2.747876 37 H 3.225043 6.382738 7.832264 10.058242 3.485085 38 H 3.773027 2.024604 4.126103 9.661789 1.926789 39 H 5.186647 3.566814 4.905379 11.372576 2.703402 40 H 7.562745 5.763720 5.178328 14.988810 4.705344 41 H 7.497762 5.193960 5.610045 13.831180 4.698599 42 H 6.362303 3.221417 2.146823 12.977227 3.912261 43 H 3.347241 7.273905 8.612718 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241738 4.891884 45 H 4.092402 8.317058 9.970024 5.620681 7.051855 46 H 2.430334 5.958672 8.112995 5.641334 4.786974 47 H 5.825667 9.765942 11.604330 3.480340 8.839161 48 H 4.823141 7.873900 10.074351 3.484222 7.183009 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532274 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377668 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368444 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510363 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145427 6.626778 8.271414 6.570695 4.715975 27 C 5.182513 5.790627 6.990117 5.292941 4.101858 28 C 7.329470 7.762123 9.367883 7.628171 5.958462 29 C 6.539927 7.059265 8.253769 6.554738 5.483567 30 C 7.503859 7.955982 9.365208 7.626019 6.284214 31 C 8.875243 9.282525 10.661062 8.923813 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751079 6.231005 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780281 8.538395 6.894968 4.845079 46 H 4.522986 5.212797 6.146643 4.512167 3.689293 47 H 8.269176 8.652929 10.348888 8.608952 6.854174 48 H 6.998265 7.509644 8.502995 6.866314 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188438 6.811797 4.132504 4.810820 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874288 7.707617 1.466548 9.219149 9.076529 25 C 4.522276 4.151360 7.325866 5.119928 4.784047 26 C 9.083249 9.060682 2.503737 10.444412 10.427692 27 C 8.064145 7.478000 2.472177 9.355015 8.845355 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377970 8.637880 3.748474 10.650249 9.992454 30 C 10.408278 9.860953 4.259105 11.721406 11.230586 31 C 11.749458 11.073402 5.686461 13.046645 12.431123 32 H 2.760819 3.816951 4.306999 3.974934 4.781511 33 H 4.116698 4.454789 3.602466 5.440109 5.705745 34 H 2.947728 4.203391 4.621978 4.235532 5.205815 35 H 4.576343 3.790136 4.033837 5.595139 4.953742 36 H 3.408780 2.926058 5.315650 4.184053 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512100 38 H 3.955206 2.860593 4.879351 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694724 7.039709 4.004218 5.209370 43 H 7.534221 8.247874 2.209275 8.878389 9.507501 44 H 5.391290 4.667080 8.066022 5.860541 5.182449 45 H 9.207992 9.454521 2.733926 10.574685 10.798333 46 H 7.300197 6.520111 2.654666 8.544053 7.873879 47 H 11.200695 11.071989 4.642849 12.562484 12.449443 48 H 9.714056 8.717971 4.613319 10.928739 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763758 8.794372 0.000000 24 C 7.858210 2.533826 9.730169 0.000000 25 C 2.084631 7.647180 5.213025 8.084695 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195962 27 C 8.066078 3.762967 9.672805 1.398286 7.950509 28 C 9.966184 4.404188 12.122374 2.416914 10.061407 29 C 9.230808 4.943139 10.896718 2.417045 8.932922 30 C 10.122799 5.206366 12.067116 2.792795 9.945899 31 C 11.372064 6.610484 13.330348 4.220170 11.050822 32 H 4.770405 4.224607 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090678 4.619535 3.878423 34 H 2.644511 4.386050 5.191174 5.900073 4.125571 35 H 6.310426 4.835703 5.722497 4.811632 6.487975 36 H 5.977263 5.788442 4.312074 6.337265 6.423218 37 H 6.866089 4.695513 5.916393 5.335334 7.509513 38 H 3.744336 5.583944 5.055367 5.570197 3.224897 39 H 4.676446 7.180689 3.364805 7.310547 4.233842 40 H 4.580509 8.491042 2.155722 9.946754 5.813579 41 H 5.645347 9.351514 2.135856 9.737066 5.297894 42 H 1.077179 6.805478 4.890349 8.200911 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430388 44 H 3.125130 8.496507 5.740725 8.695975 1.076922 45 H 9.011421 2.729075 11.279739 2.155586 9.531864 46 H 7.465903 4.019538 8.764757 2.137951 7.245572 47 H 10.812152 5.065278 13.112439 3.397100 10.965723 48 H 9.583988 5.880747 11.042279 3.397311 9.067798 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485675 8.364496 33 H 5.684656 4.935866 6.782471 6.166424 6.994924 34 H 6.905700 6.393468 8.135130 7.703977 8.492335 35 H 6.155312 4.567260 7.079534 5.745957 6.908926 36 H 7.641652 6.262151 8.679877 7.488440 8.617478 37 H 6.510023 5.477930 7.585306 6.716372 7.679757 38 H 6.878417 5.241772 7.733334 6.315588 7.492525 39 H 8.692005 6.902667 9.568023 7.970178 9.251657 40 H 11.115095 10.188881 12.341807 11.511531 12.528668 41 H 11.112967 9.373985 12.033265 10.441317 11.732307 42 H 9.172725 8.566302 10.323554 9.787231 10.608074 43 H 2.918230 4.306193 4.251122 5.305741 5.287653 44 H 9.810039 8.420365 10.573010 9.292821 10.339623 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310424 3.326627 0.000000 34 H 9.860045 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221813 4.677294 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977992 2.481677 4.887658 4.824468 1.768631 38 H 8.661115 4.021567 2.530844 3.477143 3.441561 39 H 10.395786 4.260713 4.486807 4.652140 3.443779 40 H 13.880476 4.514213 6.118361 4.702369 6.481129 41 H 12.868365 5.748877 6.554733 6.208336 5.498377 42 H 11.904199 4.686794 3.636818 2.543240 6.701907 43 H 6.621750 5.159313 4.589507 5.146983 5.893665 44 H 11.355660 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838858 5.867994 6.893408 6.637277 46 H 4.588434 5.533688 4.471883 5.918503 3.687644 47 H 2.665328 8.940388 7.657958 8.959210 8.104043 48 H 2.666965 8.006616 6.670023 8.255204 5.947828 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588939 2.400735 0.000000 40 H 5.012717 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213058 6.990958 4.555219 5.339187 4.216686 43 H 6.831245 5.669367 6.558941 8.232594 9.327577 44 H 7.099286 8.264029 3.743432 4.593961 6.582530 45 H 7.975079 6.751382 7.385585 9.197414 11.158008 46 H 5.407588 4.834079 4.361612 5.890335 9.428252 47 H 9.673620 8.510772 8.750570 10.620949 13.245279 48 H 7.710646 7.101361 6.423453 7.945964 11.846205 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.390223 7.451965 0.000000 44 H 5.497807 4.153381 9.283159 0.000000 45 H 11.556147 9.167822 2.260229 10.223822 0.000000 46 H 8.356574 8.027174 4.769050 7.688022 4.279919 47 H 13.081591 11.124408 4.703255 11.485172 2.451355 48 H 10.378814 10.227733 6.322891 9.316629 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466709779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068390522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2235 2092. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000003465 -0.000002065 2 9 0.000000211 -0.000003802 -0.000001354 3 9 0.000000399 -0.000000412 -0.000001575 4 8 -0.000000077 0.000001433 0.000000537 5 7 -0.000000974 -0.000001896 0.000003031 6 7 0.000000317 0.000000210 -0.000001310 7 7 -0.000000924 -0.000000267 0.000003897 8 7 -0.000001377 -0.000002631 0.000005059 9 7 -0.000000259 0.000005649 0.000001784 10 6 0.000000035 -0.000000389 -0.000000182 11 6 0.000000491 -0.000000716 -0.000002159 12 6 -0.000000387 -0.000002013 0.000001244 13 6 0.000000140 -0.000000402 -0.000000543 14 6 0.000000935 0.000001077 -0.000003445 15 6 0.000000453 -0.000001084 -0.000001802 16 6 0.000000175 -0.000002100 -0.000001176 17 6 0.000000155 0.000001325 -0.000000360 18 6 0.000000207 -0.000000569 -0.000001090 19 6 0.000000319 -0.000002151 -0.000001503 20 6 0.000000209 0.000001341 -0.000000704 21 6 -0.000000980 -0.000003246 0.000003427 22 6 0.000000244 -0.000002565 -0.000001359 23 6 0.000000298 -0.000000418 -0.000001188 24 6 0.000000188 0.000000759 -0.000000470 25 6 -0.000001336 -0.000000664 0.000005094 26 6 0.000000108 0.000000091 -0.000000346 27 6 0.000000084 0.000002700 0.000000028 28 6 0.000000014 0.000001366 0.000000168 29 6 0.000000025 0.000003968 0.000000635 30 6 -0.000000057 0.000003309 0.000000677 31 6 -0.000000183 0.000004612 0.000001315 32 1 0.000000637 -0.000002025 -0.000002782 33 1 -0.000000504 -0.000001717 0.000001715 34 1 -0.000000272 -0.000003458 0.000000588 35 1 0.000000800 0.000002354 -0.000002797 36 1 0.000000997 0.000001360 -0.000003685 37 1 0.000001267 0.000000758 -0.000004827 38 1 -0.000000430 0.000001536 0.000001872 39 1 0.000000088 0.000002667 0.000000050 40 1 0.000000369 -0.000003509 -0.000001926 41 1 0.000000237 0.000002681 -0.000000544 42 1 -0.000000866 -0.000004657 0.000002738 43 1 0.000000223 -0.000003505 -0.000001372 44 1 -0.000001586 0.000000372 0.000006208 45 1 0.000000142 -0.000001406 -0.000000789 46 1 0.000000114 0.000003194 -0.000000002 47 1 -0.000000034 0.000000838 0.000000252 48 1 -0.000000061 0.000005472 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= -7.28D-12 DEPred=-2.72D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00133 0.00240 0.00317 0.00380 0.00615 Eigenvalues --- 0.00760 0.00958 0.01411 0.01444 0.01592 Eigenvalues --- 0.01855 0.01930 0.01936 0.02104 0.02121 Eigenvalues --- 0.02180 0.02188 0.02208 0.02223 0.02229 Eigenvalues --- 0.02240 0.02252 0.02255 0.02279 0.02289 Eigenvalues --- 0.02301 0.02316 0.02324 0.02332 0.02468 Eigenvalues --- 0.02516 0.02588 0.02704 0.03167 0.04113 Eigenvalues --- 0.04911 0.05205 0.05469 0.05577 0.05681 Eigenvalues --- 0.05794 0.06062 0.06313 0.06635 0.06901 Eigenvalues --- 0.07851 0.08257 0.08549 0.09223 0.13010 Eigenvalues --- 0.14802 0.15421 0.15722 0.15984 0.15995 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16025 Eigenvalues --- 0.16039 0.16126 0.16219 0.16957 0.17307 Eigenvalues --- 0.18863 0.19126 0.20614 0.22110 0.22425 Eigenvalues --- 0.22546 0.22833 0.23577 0.23957 0.24253 Eigenvalues --- 0.24713 0.24911 0.24944 0.25079 0.25135 Eigenvalues --- 0.25406 0.25582 0.25922 0.26252 0.27817 Eigenvalues --- 0.29035 0.29544 0.30361 0.31972 0.32700 Eigenvalues --- 0.32991 0.33624 0.34041 0.34543 0.34969 Eigenvalues --- 0.35011 0.35041 0.35312 0.35697 0.35888 Eigenvalues --- 0.35939 0.35970 0.36046 0.36143 0.36162 Eigenvalues --- 0.36181 0.36267 0.36513 0.36593 0.36658 Eigenvalues --- 0.38664 0.40124 0.41821 0.42491 0.42932 Eigenvalues --- 0.43925 0.44636 0.45224 0.45972 0.46675 Eigenvalues --- 0.47236 0.47605 0.47980 0.48286 0.48344 Eigenvalues --- 0.48803 0.49162 0.50322 0.52863 0.53027 Eigenvalues --- 0.53861 0.54729 0.55918 0.56965 0.60896 Eigenvalues --- 0.65837 0.66412 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.24628996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66796 0.33204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 -0.00000 -0.00000 -0.00000 -2.24632 D15 -0.17690 -0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01447 0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 -0.00000 0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 0.00000 -0.00001 1.85360 D64 -1.27818 -0.00000 -0.00001 -0.00000 -0.00001 -1.27818 D65 -2.27088 -0.00000 -0.00001 -0.00000 -0.00001 -2.27089 D66 0.88053 -0.00000 -0.00001 -0.00000 -0.00001 0.88052 D67 -0.17795 -0.00000 -0.00001 0.00000 -0.00001 -0.17795 D68 2.97346 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 -0.00001 -0.00000 -0.00001 -3.03718 D90 0.10462 -0.00000 -0.00001 -0.00000 -0.00001 0.10461 D91 0.10999 -0.00000 -0.00001 -0.00000 -0.00001 0.10997 D92 -3.03141 -0.00000 -0.00001 -0.00000 -0.00001 -3.03142 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.544089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589727 2.604816 2 9 0 -3.553213 -0.922586 1.742782 3 9 0 -6.929469 -0.949143 -1.488818 4 8 0 -0.781925 0.296179 -1.225491 5 7 0 -2.162967 1.985910 0.796602 6 7 0 1.557650 -1.052116 0.242963 7 7 0 -1.952320 2.722401 -0.314884 8 7 0 -3.770012 3.465085 0.788677 9 7 0 8.637566 0.813689 -1.740345 10 6 0 -1.499930 -0.193389 -0.121941 11 6 0 -0.867508 -1.557389 0.270762 12 6 0 -1.362011 0.809635 1.042961 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773077 -2.484141 -0.937957 15 6 0 0.486264 -1.378409 0.890778 16 6 0 -3.928670 -0.756610 0.453164 17 6 0 -3.409643 -0.235974 -1.795242 18 6 0 2.649080 -0.943732 1.072459 19 6 0 -5.261913 -0.947335 0.151709 20 6 0 -4.738703 -0.418093 -2.151156 21 6 0 -3.256409 2.432410 1.429542 22 6 0 2.388544 -1.197890 2.391557 23 6 0 -5.642526 -0.770701 -1.166589 24 6 0 3.943394 -0.573155 0.490920 25 6 0 -2.940973 3.596733 -0.270616 26 6 0 5.117471 -0.564198 1.250497 27 6 0 4.009615 -0.218108 -0.859917 28 6 0 6.324766 -0.207212 0.682295 29 6 0 5.212694 0.139680 -1.438549 30 6 0 6.379302 0.147862 -0.669334 31 6 0 7.625303 0.515422 -1.260760 32 1 0 -1.527377 -1.994835 1.021248 33 1 0 -0.315930 1.101867 1.117534 34 1 0 -1.683430 0.381061 1.987342 35 1 0 -0.090132 -2.060874 -1.669903 36 1 0 -1.751062 -2.613704 -1.398588 37 1 0 -0.399891 -3.460441 -0.633894 38 1 0 -1.005500 1.237552 -1.313772 39 1 0 -2.679807 0.034325 -2.543596 40 1 0 -5.973246 -1.219431 0.915813 41 1 0 -5.075235 -0.290678 -3.168998 42 1 0 -3.627196 1.983671 2.335889 43 1 0 3.062511 -1.175386 3.230306 44 1 0 -3.059329 4.354097 -1.027024 45 1 0 5.093023 -0.845613 2.293881 46 1 0 3.100962 -0.226708 -1.443277 47 1 0 7.228192 -0.204210 1.274670 48 1 0 5.256844 0.414185 -2.482585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531199 4.239820 6.277935 0.000000 5 N 4.945543 3.359671 6.046257 2.975119 0.000000 6 N 2.557852 5.327960 8.662613 3.073739 4.835195 7 N 5.860525 4.481381 6.295266 2.843516 1.349886 8 N 7.010917 4.495440 5.886813 4.798698 2.184174 9 N 9.332349 12.796949 15.668549 9.447735 11.156241 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549319 2.879531 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953265 4.165810 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238447 9.915078 4.311583 5.640452 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787711 3.382634 5.783000 4.211384 1.339997 22 C 1.711771 5.983408 10.096760 5.036581 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058023 5.102004 6.627964 25 C 6.977611 4.985264 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455512 7.727474 27 C 4.960116 8.029116 10.981507 4.832907 6.760364 28 C 6.069808 9.960465 13.451355 7.375507 8.767238 29 C 6.275436 9.385649 12.190988 6.000445 7.924951 30 C 6.751812 10.277111 13.379027 7.184321 8.859896 31 C 8.175441 11.663976 14.630050 8.410160 10.109664 32 H 2.791835 2.402985 6.047851 3.294280 4.037421 33 H 3.250090 3.869023 7.398555 2.521121 2.072697 34 H 3.180969 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993500 6.931470 2.496353 5.172693 36 H 4.822954 3.996978 5.440111 3.071906 5.113215 37 H 3.908823 4.693905 7.047901 3.822059 5.900636 38 H 5.136283 4.527644 6.317095 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574598 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646090 2.967083 5.842499 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066244 6.574369 44 H 7.932418 5.979894 6.581458 4.657538 3.120478 45 H 4.431103 8.664123 12.603961 6.942959 7.931504 46 H 4.882446 7.410349 10.056517 3.923984 6.133652 47 H 6.770411 10.815446 14.444070 8.406138 9.655001 48 H 7.094788 9.861936 12.302539 6.169355 8.262989 6 7 8 9 10 6 N 0.000000 7 N 5.184406 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585508 10.854529 12.937304 0.000000 10 C 3.196774 2.956977 4.400787 10.315146 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553921 12 C 3.553947 2.418860 3.593681 10.379708 1.543397 13 C 4.630224 3.287092 4.147060 11.736189 1.526371 14 C 2.979523 5.374654 6.881582 10.003984 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074232 4.237977 12.852532 2.558660 17 C 5.430872 3.614863 4.528172 12.092975 2.539440 18 C 1.375147 6.044678 7.792492 6.845608 4.382224 19 C 6.820979 4.963676 4.701165 14.137771 3.846536 20 C 6.765933 4.582415 4.965889 13.439145 3.828558 21 C 6.060121 2.197218 1.319437 12.415115 3.519537 22 C 2.308266 6.444890 7.889257 7.756890 4.737818 23 C 7.342246 5.152163 5.027053 14.379169 4.311112 24 C 2.445947 6.802165 8.711640 5.379324 5.490864 25 C 6.489466 1.320549 1.351569 11.998666 4.057553 26 C 3.731690 7.951987 9.769123 4.820246 6.768388 27 C 2.814968 6.669957 8.763925 4.822622 5.558804 28 C 4.861303 8.836693 10.742515 3.501495 7.865930 29 C 4.196094 7.698733 9.834016 3.503586 6.848628 30 C 5.051787 8.727532 10.776750 2.586532 7.905591 31 C 6.444747 9.874022 11.947967 1.159155 9.223296 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985770 2.712143 4.198050 9.402958 2.148451 34 H 3.949868 3.294604 3.911755 10.982066 2.193795 35 H 2.718793 5.308817 7.079714 9.189166 2.805569 36 H 4.010091 5.448755 6.768453 10.944743 2.747876 37 H 3.225039 6.382738 7.832263 10.058233 3.485085 38 H 3.773029 2.024604 4.126102 9.661798 1.926789 39 H 5.186648 3.566813 4.905376 11.372579 2.703402 40 H 7.562746 5.763723 5.178329 14.988815 4.705344 41 H 7.497762 5.193959 5.610041 13.831182 4.698599 42 H 6.362309 3.221417 2.146823 12.977246 3.912261 43 H 3.347241 7.273902 8.612717 7.729491 5.746107 44 H 7.221946 2.096436 2.142938 12.241759 4.891884 45 H 4.092403 8.317044 9.970012 5.620680 7.051852 46 H 2.430333 5.958706 8.113029 5.641334 4.786987 47 H 5.825668 9.765937 11.604327 3.480340 8.839160 48 H 4.823141 7.873934 10.074387 3.484222 7.183020 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430303 5.995370 5.368446 22 C 3.902421 4.462682 6.132465 4.768223 2.429732 23 C 5.048331 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510370 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570698 4.715975 27 C 5.182513 5.790645 6.990123 5.292933 4.101858 28 C 7.329471 7.762126 9.367884 7.628171 5.958463 29 C 6.539927 7.059284 8.253775 6.554730 5.483567 30 C 7.503860 7.955993 9.365212 7.626015 6.284214 31 C 8.875243 9.282538 10.661067 8.923809 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706560 3.898857 2.123257 3.543496 4.880036 40 H 5.157409 5.039520 3.415613 5.663720 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971027 42 H 4.941633 2.860260 3.751076 6.231004 5.505677 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780273 8.538392 6.894974 4.845080 46 H 4.522986 5.212823 6.146652 4.512154 3.689292 47 H 8.269177 8.652928 10.348888 8.608955 6.854175 48 H 6.998265 7.509668 8.503004 6.866303 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188435 6.811802 4.132503 4.810817 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076530 25 C 4.522277 4.151359 7.325869 5.119929 4.784046 26 C 9.083250 9.060681 2.503737 10.444412 10.427692 27 C 8.064151 7.478005 2.472178 9.355020 8.845358 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377977 8.637885 3.748474 10.650254 9.992458 30 C 10.408282 9.860955 4.259105 11.721410 11.230589 31 C 11.749463 11.073405 5.686461 13.046649 12.431126 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602470 5.440109 5.705745 34 H 2.947727 4.203390 4.621983 4.235531 5.205814 35 H 4.576340 3.790135 4.033836 5.595137 4.953740 36 H 3.408777 2.926059 5.315650 4.184050 3.783260 37 H 4.576536 4.561199 4.306006 5.529207 5.512101 38 H 3.955207 2.860594 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694721 7.039715 4.004216 5.209366 43 H 7.534222 8.247873 2.209275 8.878390 9.507500 44 H 5.391292 4.667080 8.066024 5.860543 5.182448 45 H 9.207991 9.454518 2.733927 10.574684 10.798331 46 H 7.300206 6.520119 2.654666 8.544060 7.873885 47 H 11.200695 11.071988 4.642849 12.562484 12.449442 48 H 9.714064 8.717979 4.613319 10.928746 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858219 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213026 8.084702 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195959 27 C 8.066101 3.762968 9.672809 1.398286 7.950532 28 C 9.966188 4.404187 12.122375 2.416914 10.061409 29 C 9.230833 4.943140 10.896722 2.417045 8.932948 30 C 10.122815 5.206367 12.067119 2.792795 9.945914 31 C 11.372082 6.610485 13.330351 4.220170 11.050839 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771763 6.090677 4.619544 3.878423 34 H 2.644511 4.386052 5.191173 5.900081 4.125571 35 H 6.310426 4.835704 5.722495 4.811630 6.487974 36 H 5.977262 5.788443 4.312073 6.337263 6.423218 37 H 6.866088 4.695515 5.916392 5.335330 7.509513 38 H 3.744336 5.583940 5.055368 5.570200 3.224897 39 H 4.676442 7.180688 3.364805 7.310548 4.233840 40 H 4.580509 8.491044 2.155722 9.946756 5.813581 41 H 5.645344 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805480 4.890345 8.200921 3.141137 43 H 7.495846 1.076215 9.760847 2.939877 8.430385 44 H 3.125130 8.496504 5.740726 8.695981 1.076922 45 H 9.011411 2.729074 11.279737 2.155586 9.531850 46 H 7.465934 4.019539 8.764763 2.137951 7.245606 47 H 10.812152 5.065277 13.112438 3.397100 10.965719 48 H 9.584021 5.880748 11.042285 3.397311 9.067835 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485674 8.364496 33 H 5.684656 4.935888 6.782475 6.166446 6.994938 34 H 6.905702 6.393485 8.135135 7.703994 8.492347 35 H 6.155315 4.567252 7.079535 5.745949 6.908923 36 H 7.641654 6.262145 8.679878 7.488433 8.617475 37 H 6.510026 5.477915 7.585306 6.716357 7.679750 38 H 6.878413 5.241786 7.733333 6.315603 7.492532 39 H 8.692004 6.902672 9.568023 7.970183 9.251660 40 H 11.115096 10.188886 12.341808 11.511536 12.528672 41 H 11.112966 9.373987 12.033265 10.441320 11.732308 42 H 9.172727 8.566324 10.323560 9.787254 10.608090 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810035 8.420389 10.573010 9.292848 10.339638 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310439 3.326626 0.000000 34 H 9.860057 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677295 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977983 2.481677 4.887659 4.824468 1.768631 38 H 8.661123 4.021567 2.530843 3.477143 3.441561 39 H 10.395789 4.260715 4.486807 4.652139 3.443779 40 H 13.880480 4.514213 6.118361 4.702369 6.481126 41 H 12.868366 5.748879 6.554733 6.208335 5.498376 42 H 11.904217 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589505 5.146984 5.893666 44 H 11.355678 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838860 5.867985 6.893403 6.637283 46 H 4.588434 5.533686 4.471915 5.918525 3.687629 47 H 2.665328 8.940389 7.657957 8.959211 8.104047 48 H 2.666965 8.006615 6.670051 8.255226 5.947817 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785410 0.000000 39 H 3.030786 4.588940 2.400735 0.000000 40 H 5.012713 6.203710 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726531 2.496964 4.284237 42 H 6.213055 6.990957 4.555218 5.339183 4.216685 43 H 6.831245 5.669369 6.558936 8.232592 9.327579 44 H 7.099286 8.264029 3.743432 4.593959 6.582533 45 H 7.975085 6.751392 7.385575 9.197411 11.158007 46 H 5.407577 4.834057 4.361636 5.890342 9.428259 47 H 9.673623 8.510776 8.750566 10.620947 13.245279 48 H 7.710636 7.101341 6.423474 7.945971 11.846212 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390222 7.451967 0.000000 44 H 5.497805 4.153381 9.283155 0.000000 45 H 11.556144 9.167815 2.260225 10.223807 0.000000 46 H 8.356579 8.027203 4.769052 7.688057 4.279919 47 H 13.081590 11.124408 4.703254 11.485166 2.451354 48 H 10.378818 10.227764 6.322892 9.316668 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464049791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065730543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3335 2779. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000003467 -0.000002120 2 9 0.000000209 -0.000003804 -0.000001344 3 9 0.000000394 -0.000000412 -0.000001564 4 8 -0.000000074 0.000001469 0.000000537 5 7 -0.000000765 -0.000001933 0.000002877 6 7 0.000000334 0.000000237 -0.000001296 7 7 -0.000001062 -0.000000253 0.000003939 8 7 -0.000001357 -0.000002488 0.000004912 9 7 -0.000000195 0.000005692 0.000001752 10 6 0.000000030 -0.000000387 -0.000000189 11 6 0.000000526 -0.000000702 -0.000002136 12 6 -0.000000386 -0.000002006 0.000001254 13 6 0.000000151 -0.000000381 -0.000000616 14 6 0.000000928 0.000001065 -0.000003450 15 6 0.000000390 -0.000001118 -0.000001752 16 6 0.000000208 -0.000002101 -0.000001124 17 6 0.000000138 0.000001312 -0.000000363 18 6 0.000000247 -0.000000581 -0.000001053 19 6 0.000000298 -0.000002151 -0.000001468 20 6 0.000000236 0.000001337 -0.000000686 21 6 -0.000001029 -0.000003247 0.000003483 22 6 0.000000273 -0.000002553 -0.000001415 23 6 0.000000297 -0.000000396 -0.000001293 24 6 0.000000163 0.000000745 -0.000000459 25 6 -0.000001329 -0.000000722 0.000005154 26 6 0.000000144 0.000000082 -0.000000382 27 6 0.000000108 0.000002725 0.000000022 28 6 0.000000022 0.000001367 0.000000071 29 6 0.000000095 0.000003998 0.000000692 30 6 0.000000015 0.000003330 0.000000671 31 6 -0.000000415 0.000004523 0.000001427 32 1 0.000000632 -0.000002027 -0.000002782 33 1 -0.000000509 -0.000001719 0.000001717 34 1 -0.000000281 -0.000003469 0.000000607 35 1 0.000000803 0.000002356 -0.000002803 36 1 0.000000998 0.000001360 -0.000003683 37 1 0.000001267 0.000000759 -0.000004827 38 1 -0.000000436 0.000001507 0.000001872 39 1 0.000000079 0.000002653 0.000000067 40 1 0.000000351 -0.000003507 -0.000001907 41 1 0.000000239 0.000002672 -0.000000527 42 1 -0.000000894 -0.000004690 0.000002821 43 1 0.000000223 -0.000003505 -0.000001370 44 1 -0.000001585 0.000000342 0.000006235 45 1 0.000000145 -0.000001439 -0.000000792 46 1 0.000000107 0.000003221 0.000000000 47 1 -0.000000062 0.000000808 0.000000236 48 1 -0.000000079 0.000005498 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000030 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= 6.37D-11 DEPred=-5.54D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00231 0.00362 0.00369 0.00603 Eigenvalues --- 0.00762 0.00965 0.01399 0.01447 0.01589 Eigenvalues --- 0.01857 0.01929 0.01934 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02221 0.02229 Eigenvalues --- 0.02240 0.02251 0.02255 0.02279 0.02284 Eigenvalues --- 0.02302 0.02316 0.02324 0.02332 0.02470 Eigenvalues --- 0.02516 0.02586 0.02704 0.03145 0.04091 Eigenvalues --- 0.04912 0.05217 0.05466 0.05580 0.05681 Eigenvalues --- 0.05793 0.06069 0.06332 0.06589 0.06899 Eigenvalues --- 0.07845 0.08198 0.08537 0.09232 0.12905 Eigenvalues --- 0.14719 0.15363 0.15713 0.15983 0.15994 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16025 Eigenvalues --- 0.16040 0.16130 0.16213 0.16932 0.17323 Eigenvalues --- 0.18823 0.19192 0.20610 0.22098 0.22388 Eigenvalues --- 0.22482 0.22803 0.23562 0.23940 0.24229 Eigenvalues --- 0.24710 0.24923 0.24955 0.25087 0.25132 Eigenvalues --- 0.25406 0.25612 0.25922 0.26245 0.27919 Eigenvalues --- 0.28935 0.29522 0.30371 0.31966 0.32660 Eigenvalues --- 0.32999 0.33665 0.33950 0.34534 0.34969 Eigenvalues --- 0.35011 0.35041 0.35311 0.35664 0.35886 Eigenvalues --- 0.35939 0.35967 0.36045 0.36143 0.36147 Eigenvalues --- 0.36177 0.36265 0.36504 0.36598 0.36655 Eigenvalues --- 0.38661 0.40214 0.41825 0.42528 0.42931 Eigenvalues --- 0.43942 0.44323 0.45192 0.45984 0.46622 Eigenvalues --- 0.47236 0.47576 0.48019 0.48286 0.48337 Eigenvalues --- 0.48831 0.49164 0.50342 0.52765 0.53026 Eigenvalues --- 0.53816 0.54753 0.55935 0.56861 0.60877 Eigenvalues --- 0.65892 0.66439 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.87422236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46747875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00001 -0.00001 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24634 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00002 0.00002 1.85362 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97346 0.00000 0.00000 0.00002 0.00002 2.97348 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00006 0.00006 -3.03712 D90 0.10461 0.00000 0.00000 0.00006 0.00006 0.10467 D91 0.10997 0.00000 0.00000 0.00006 0.00006 0.11004 D92 -3.03142 0.00000 0.00000 0.00006 0.00006 -3.03136 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.652123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589762 2.604819 2 9 0 -3.553206 -0.922553 1.742797 3 9 0 -6.929479 -0.949133 -1.488786 4 8 0 -0.781924 0.296146 -1.225509 5 7 0 -2.162938 1.985915 0.796572 6 7 0 1.557643 -1.052123 0.242970 7 7 0 -1.952289 2.722391 -0.314923 8 7 0 -3.769977 3.465096 0.788631 9 7 0 8.637539 0.813763 -1.740325 10 6 0 -1.499926 -0.193402 -0.121948 11 6 0 -0.867514 -1.557402 0.270768 12 6 0 -1.361991 0.809635 1.042941 13 6 0 -2.968106 -0.399169 -0.485149 14 6 0 -0.773087 -2.484165 -0.937943 15 6 0 0.486258 -1.378425 0.890784 16 6 0 -3.928668 -0.756593 0.453178 17 6 0 -3.409648 -0.235997 -1.795239 18 6 0 2.649074 -0.943747 1.072464 19 6 0 -5.261914 -0.947313 0.151732 20 6 0 -4.738711 -0.418111 -2.151143 21 6 0 -3.256379 2.432427 1.429507 22 6 0 2.388542 -1.197921 2.391560 23 6 0 -5.642532 -0.770696 -1.166567 24 6 0 3.943384 -0.573157 0.490927 25 6 0 -2.940938 3.596728 -0.270664 26 6 0 5.117475 -0.564271 1.250484 27 6 0 4.009588 -0.218021 -0.859887 28 6 0 6.324766 -0.207265 0.682286 29 6 0 5.212663 0.139787 -1.438516 30 6 0 6.379283 0.147899 -0.669321 31 6 0 7.625280 0.515479 -1.260743 32 1 0 -1.527387 -1.994837 1.021257 33 1 0 -0.315907 1.101859 1.117502 34 1 0 -1.683406 0.381076 1.987330 35 1 0 -0.090135 -2.060911 -1.669889 36 1 0 -1.751072 -2.613724 -1.398577 37 1 0 -0.399910 -3.460467 -0.633870 38 1 0 -1.005492 1.237521 -1.313799 39 1 0 -2.679814 0.034284 -2.543601 40 1 0 -5.973246 -1.219390 0.915844 41 1 0 -5.075247 -0.290709 -3.168986 42 1 0 -3.627166 1.983699 2.335860 43 1 0 3.062511 -1.175420 3.230308 44 1 0 -3.059291 4.354084 -1.027081 45 1 0 5.093040 -0.845760 2.293849 46 1 0 3.100925 -0.226568 -1.443232 47 1 0 7.228203 -0.204320 1.274644 48 1 0 5.256799 0.414362 -2.482534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531217 4.239819 6.277934 0.000000 5 N 4.945566 3.359668 6.046261 2.975118 0.000000 6 N 2.557852 5.327949 8.662611 3.073733 4.835171 7 N 5.860550 4.481380 6.295273 2.843516 1.349886 8 N 7.010940 4.495430 5.886807 4.798694 2.184174 9 N 9.332348 12.796921 15.668539 9.447711 11.156168 10 C 3.792639 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809159 12 C 3.549341 2.879530 6.363947 2.397084 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824841 14 C 3.953256 4.165820 6.368746 2.795158 4.992178 15 C 1.744968 4.153434 7.799987 2.981807 4.283211 16 C 5.204052 1.353378 3.579548 3.718635 3.279797 17 C 6.195076 3.606891 3.604398 2.740931 3.634372 18 C 2.534874 6.238435 9.915075 4.311585 5.640434 19 C 6.511870 2.334906 2.339247 4.849051 4.315471 20 C 7.345990 4.101542 2.349503 4.125909 4.593797 21 C 5.787732 3.382624 5.782996 4.211381 1.339997 22 C 1.711771 5.983401 10.096757 5.036595 5.778994 23 C 7.455128 3.585072 1.338617 4.976659 4.853905 24 C 3.973641 7.608424 11.058019 5.101998 6.627929 25 C 6.977636 4.985258 6.169046 4.057944 2.083026 26 C 4.699344 8.692034 12.360454 6.455523 7.727477 27 C 4.960114 8.029084 10.981495 4.832871 6.760272 28 C 6.069808 9.960454 13.451354 7.375510 8.767224 29 C 6.275434 9.385615 12.190975 6.000408 7.924853 30 C 6.751810 10.277087 13.379019 7.184304 8.859836 31 C 8.175440 11.663950 14.630041 8.410139 10.109597 32 H 2.791834 2.402989 6.047843 3.294279 4.037424 33 H 3.250121 3.869023 7.398556 2.521120 2.072697 34 H 3.180984 2.292465 6.432271 3.337995 2.055082 35 H 4.379211 4.993510 6.931484 2.496350 5.172692 36 H 4.822948 3.996995 5.440120 3.071895 5.113217 37 H 3.908806 4.693913 7.047904 3.822057 5.900636 38 H 5.136305 4.527643 6.317096 0.971578 2.520604 39 H 6.388350 4.477896 4.487694 2.325494 3.902919 40 H 6.928405 2.574599 2.601858 5.816534 4.980628 41 H 8.294220 5.180873 2.587425 4.749118 5.421274 42 H 5.646107 2.967068 5.842489 4.860718 2.124470 43 H 2.444569 6.785598 11.052643 6.066259 6.574376 44 H 7.932444 5.979889 6.581461 4.657535 3.120478 45 H 4.431105 8.664128 12.603966 6.942985 7.931547 46 H 4.882442 7.410305 10.056499 3.923920 6.133519 47 H 6.770412 10.815442 14.444073 8.406151 9.655009 48 H 7.094785 9.861894 12.302521 6.169301 8.262858 6 7 8 9 10 6 N 0.000000 7 N 5.184383 0.000000 8 N 7.006180 2.252428 0.000000 9 N 7.585507 10.854450 12.937219 0.000000 10 C 3.196763 2.956978 4.400783 10.315121 0.000000 11 C 2.477391 4.453808 5.823914 10.000647 1.553920 12 C 3.553922 2.418859 3.593681 10.379653 1.543397 13 C 4.630217 3.287095 4.147054 11.736169 1.526371 14 C 2.979530 5.374654 6.881578 10.004000 2.538059 15 C 1.293832 4.921071 6.448696 8.841482 2.524843 16 C 5.498285 4.074234 4.237968 12.852511 2.558660 17 C 5.430869 3.614871 4.528168 12.092962 2.539440 18 C 1.375147 6.044663 7.792476 6.845607 4.382219 19 C 6.820973 4.963679 4.701156 14.137753 3.846536 20 C 6.765931 4.582424 4.965885 13.439135 3.828558 21 C 6.060096 2.197218 1.319437 12.415039 3.519533 22 C 2.308266 6.444898 7.889263 7.756888 4.737823 23 C 7.342242 5.152170 5.027046 14.379157 4.311112 24 C 2.445947 6.802131 8.711605 5.379323 5.490852 25 C 6.489443 1.320549 1.351569 11.998580 4.057550 26 C 3.731688 7.951994 9.769131 4.820246 6.768391 27 C 2.814970 6.669857 8.763824 4.822621 5.558769 28 C 4.861301 8.836682 10.742504 3.501494 7.865926 29 C 4.196095 7.698626 9.833905 3.503585 6.848592 30 C 5.051786 8.727468 10.776684 2.586531 7.905570 31 C 6.444746 9.873949 11.947890 1.159155 9.223272 32 H 3.318411 4.921195 5.907131 10.901389 2.133739 33 H 2.985739 2.712141 4.198052 9.402892 2.148450 34 H 3.949842 3.294605 3.911756 10.982010 2.193796 35 H 2.718797 5.308816 7.079711 9.189179 2.805570 36 H 4.010095 5.448754 6.768449 10.944756 2.747874 37 H 3.225055 6.382738 7.832259 10.058269 3.485085 38 H 3.773017 2.024603 4.126098 9.661756 1.926789 39 H 5.186646 3.566822 4.905374 11.372569 2.703401 40 H 7.562740 5.763725 5.178319 14.988796 4.705344 41 H 7.497761 5.193969 5.610038 13.831176 4.698599 42 H 6.362283 3.221417 2.146823 12.977173 3.912255 43 H 3.347241 7.273913 8.612727 7.729489 5.746113 44 H 7.221924 2.096436 2.142938 12.241667 4.891882 45 H 4.092398 8.317094 9.970067 5.620681 7.051868 46 H 2.430337 5.958558 8.112884 5.641334 4.786932 47 H 5.825665 9.765950 11.604343 3.480340 8.839164 48 H 4.823143 7.873785 10.074234 3.484221 7.182972 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845096 2.480494 0.000000 16 C 3.169422 3.064102 1.389564 3.857125 4.479927 17 C 3.532272 3.652603 1.392092 3.569409 4.868054 18 C 3.658645 4.377655 5.854523 4.257442 2.213532 19 C 4.438145 4.369270 2.442874 4.868150 5.811501 20 C 4.706358 4.807470 2.431242 4.633208 6.121750 21 C 4.792503 2.524201 3.430297 5.995368 5.368440 22 C 3.902421 4.462685 6.132466 4.768219 2.429732 23 C 5.048330 5.069754 2.784766 5.167180 6.493389 24 C 4.915481 5.510340 6.982241 5.285709 3.572123 25 C 5.581872 3.462155 4.001741 6.490154 6.151974 26 C 6.145425 6.626777 8.271415 6.570687 4.715973 27 C 5.182514 5.790570 6.990097 5.292965 4.101858 28 C 7.329468 7.762113 9.367881 7.628167 5.958461 29 C 6.539927 7.059207 8.253748 6.554761 5.483567 30 C 7.503858 7.955945 9.365196 7.626029 6.284213 31 C 8.875241 9.282485 10.661049 8.923824 7.692956 32 H 1.090878 2.809429 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158538 2.616617 34 H 2.714768 1.085744 2.893507 4.194700 3.000950 35 H 2.150346 4.149349 3.528132 1.086882 2.712022 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215818 2.421653 2.686498 3.747830 3.732115 39 H 3.706557 3.898859 2.123257 3.543492 4.880037 40 H 5.157410 5.039521 3.415613 5.663731 6.461511 41 H 5.580451 5.721831 3.413911 5.319529 6.971026 42 H 4.941628 2.860259 3.751067 6.231000 5.505668 43 H 4.934560 5.319891 7.125695 5.813685 3.485923 44 H 6.436922 4.441727 4.784915 7.210848 7.007909 45 H 6.334627 6.780305 8.538404 6.894947 4.845076 46 H 4.522988 5.212714 6.146613 4.512208 3.689293 47 H 8.269173 8.652931 10.348891 8.608941 6.854173 48 H 6.998267 7.509567 8.502967 6.866349 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740382 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402211 4.188432 6.811784 4.132496 4.810814 22 C 6.622631 7.216204 1.368392 7.975532 8.487755 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874280 7.707615 1.466548 9.219142 9.076528 25 C 4.522274 4.151361 7.325855 5.119927 4.784048 26 C 9.083248 9.060686 2.503737 10.444410 10.427696 27 C 8.064125 7.477986 2.472177 9.354999 8.845344 28 C 10.270694 10.044789 3.768999 11.622406 11.422491 29 C 9.377949 8.637865 3.748474 10.650232 9.992443 30 C 10.408265 9.860946 4.259104 11.721395 11.230582 31 C 11.749443 11.073394 5.686460 13.046633 12.431117 32 H 2.760817 3.816946 4.306999 3.974931 4.781504 33 H 4.116699 4.454790 3.602450 5.440111 5.705746 34 H 2.947730 4.203393 4.621961 4.235535 5.205818 35 H 4.576352 3.790144 4.033835 5.595150 4.953751 36 H 3.408791 2.926056 5.315651 4.184065 3.783260 37 H 4.576542 4.561196 4.306015 5.529213 5.512099 38 H 3.955207 2.860596 4.879348 5.003840 4.168835 39 H 3.341527 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858636 8.628147 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338352 4.694714 7.039695 4.004203 5.209358 43 H 7.534218 8.247878 2.209274 8.878385 9.507502 44 H 5.391289 4.667082 8.066011 5.860542 5.182452 45 H 9.207998 9.454531 2.733926 10.574689 10.798341 46 H 7.300169 6.520089 2.654665 8.544030 7.873862 47 H 11.200695 11.071995 4.642849 12.562484 12.449448 48 H 9.714029 8.717950 4.613318 10.928717 10.035589 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763751 8.794370 0.000000 24 C 7.858184 2.533826 9.730165 0.000000 25 C 2.084630 7.647186 5.213026 8.084668 0.000000 26 C 8.895711 3.025003 11.030073 1.398391 9.195968 27 C 8.066007 3.762965 9.672794 1.398285 7.950428 28 C 9.966175 4.404189 12.122374 2.416914 10.061399 29 C 9.230732 4.943137 10.896706 2.417045 8.932834 30 C 10.122753 5.206365 12.067109 2.792794 9.945847 31 C 11.372011 6.610483 13.330340 4.220169 11.050761 32 H 4.770403 4.224607 4.818663 5.677303 5.910397 33 H 3.242550 3.771772 6.090679 4.619506 3.878423 34 H 2.644513 4.386046 5.191177 5.900047 4.125571 35 H 6.310423 4.835697 5.722508 4.811634 6.487972 36 H 5.977260 5.788440 4.312081 6.337268 6.423214 37 H 6.866086 4.695509 5.916394 5.335348 7.509510 38 H 3.744332 5.583953 5.055369 5.570185 3.224894 39 H 4.676441 7.180695 3.364805 7.310547 4.233844 40 H 4.580501 8.491037 2.155721 9.946745 5.813578 41 H 5.645342 9.351516 2.135856 9.737066 5.297896 42 H 1.077179 6.805480 4.890335 8.200886 3.141137 43 H 7.495852 1.076215 9.760844 2.939876 8.430398 44 H 3.125130 8.496514 5.740728 8.695948 1.076922 45 H 9.011459 2.729079 11.279744 2.155585 9.531906 46 H 7.465801 4.019534 8.764739 2.137951 7.245455 47 H 10.812163 5.065280 13.112441 3.397099 10.965736 48 H 9.583885 5.880745 11.042262 3.397311 9.067674 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111782 8.060188 7.485678 8.364497 33 H 5.684657 4.935794 6.782460 6.166352 6.994880 34 H 6.905694 6.393414 8.135116 7.703921 8.492298 35 H 6.155300 4.567284 7.079526 5.745979 6.908933 36 H 7.641644 6.262171 8.679872 7.488459 8.617485 37 H 6.510014 5.477976 7.585306 6.716417 7.679780 38 H 6.878425 5.241724 7.733333 6.315538 7.492498 39 H 8.692012 6.902656 9.568028 7.970165 9.251653 40 H 11.115092 10.188864 12.341801 11.511513 12.528656 41 H 11.112972 9.373978 12.033269 10.441310 11.732305 42 H 9.172729 8.566235 10.323545 9.787160 10.608030 43 H 2.918234 4.306189 4.251124 5.305737 5.287652 44 H 9.810048 8.420282 10.573002 9.292728 10.339569 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310376 3.326631 0.000000 34 H 9.860004 2.569553 1.773748 0.000000 35 H 8.144496 3.051610 4.221805 4.677292 0.000000 36 H 9.885691 2.507718 4.711253 4.520815 1.771418 37 H 8.978018 2.481676 4.887656 4.824469 1.768631 38 H 8.661084 4.021567 2.530841 3.477142 3.441559 39 H 10.395780 4.260707 4.486808 4.652142 3.443784 40 H 13.880462 4.514210 6.118362 4.702372 6.481140 41 H 12.868362 5.748869 6.554734 6.208339 5.498386 42 H 11.904149 4.686790 3.636822 2.543241 6.701901 43 H 6.621748 5.159313 4.589516 5.146980 5.893658 44 H 11.355596 6.844795 4.764699 5.173444 7.097975 45 H 4.571688 6.838854 5.868026 6.893425 6.637252 46 H 4.588434 5.533692 4.471780 5.918429 3.687689 47 H 2.665327 8.940387 7.657963 8.959206 8.104029 48 H 2.666965 8.006621 6.669930 8.255134 5.947863 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923667 4.785407 0.000000 39 H 3.030773 4.588934 2.400738 0.000000 40 H 5.012731 6.203718 5.973802 4.938234 0.000000 41 H 4.425030 6.191361 4.726533 2.496964 4.284237 42 H 6.213054 6.990952 4.555214 5.339178 4.216671 43 H 6.831242 5.669362 6.558951 8.232600 9.327571 44 H 7.099281 8.264026 3.743429 4.593964 6.582530 45 H 7.975059 6.751350 7.385613 9.197427 11.158010 46 H 5.407622 4.834151 4.361532 5.890313 9.428230 47 H 9.673609 8.510760 8.750581 10.620957 13.245277 48 H 7.710676 7.101424 6.423381 7.945943 11.846183 41 42 43 44 45 41 H 0.000000 42 H 6.129697 0.000000 43 H 10.390225 7.451969 0.000000 44 H 5.497811 4.153381 9.283170 0.000000 45 H 11.556155 9.167857 2.260239 10.223867 0.000000 46 H 8.356562 8.027081 4.769044 7.687900 4.279918 47 H 13.081598 11.124416 4.703259 11.485187 2.451355 48 H 10.378802 10.227638 6.322886 9.316497 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2476707430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2078388048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3421 2629. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000003481 -0.000002184 2 9 0.000000229 -0.000003800 -0.000001400 3 9 0.000000371 -0.000000411 -0.000001588 4 8 0.000000057 0.000001538 0.000000427 5 7 -0.000000983 -0.000002057 0.000002856 6 7 0.000000329 0.000000224 -0.000001181 7 7 -0.000001020 -0.000000191 0.000003934 8 7 -0.000001144 -0.000002577 0.000004911 9 7 -0.000000318 0.000005632 0.000001822 10 6 -0.000000031 -0.000000413 -0.000000133 11 6 0.000000506 -0.000000613 -0.000002104 12 6 -0.000000318 -0.000002016 0.000001341 13 6 0.000000091 -0.000000387 -0.000000633 14 6 0.000000908 0.000000992 -0.000003512 15 6 0.000000500 -0.000001079 -0.000001740 16 6 0.000000200 -0.000002086 -0.000001052 17 6 0.000000175 0.000001328 -0.000000356 18 6 0.000000186 -0.000000601 -0.000001081 19 6 0.000000325 -0.000002152 -0.000001456 20 6 0.000000191 0.000001309 -0.000000701 21 6 -0.000000963 -0.000003359 0.000003500 22 6 0.000000310 -0.000002534 -0.000001383 23 6 0.000000336 -0.000000390 -0.000001291 24 6 0.000000167 0.000000730 -0.000000436 25 6 -0.000001488 -0.000000614 0.000005155 26 6 0.000000205 0.000000126 -0.000000384 27 6 0.000000077 0.000002736 -0.000000110 28 6 -0.000000144 0.000001313 0.000000322 29 6 -0.000000034 0.000003917 0.000000704 30 6 -0.000000037 0.000003333 0.000000611 31 6 -0.000000062 0.000004649 0.000001222 32 1 0.000000659 -0.000002053 -0.000002756 33 1 -0.000000458 -0.000001739 0.000001729 34 1 -0.000000352 -0.000003466 0.000000565 35 1 0.000000790 0.000002355 -0.000002788 36 1 0.000000996 0.000001353 -0.000003677 37 1 0.000001255 0.000000765 -0.000004831 38 1 -0.000000453 0.000001529 0.000001877 39 1 0.000000089 0.000002678 0.000000074 40 1 0.000000378 -0.000003517 -0.000001900 41 1 0.000000204 0.000002688 -0.000000540 42 1 -0.000000935 -0.000004617 0.000002802 43 1 0.000000243 -0.000003493 -0.000001362 44 1 -0.000001575 0.000000348 0.000006222 45 1 0.000000149 -0.000001397 -0.000000755 46 1 0.000000137 0.000003183 0.000000001 47 1 -0.000000012 0.000000840 0.000000274 48 1 -0.000000069 0.000005479 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000049 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -5.55D-11 DEPred=-1.65D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00136 0.00241 0.00316 0.00379 0.00614 Eigenvalues --- 0.00760 0.00956 0.01410 0.01447 0.01592 Eigenvalues --- 0.01855 0.01930 0.01934 0.02104 0.02121 Eigenvalues --- 0.02180 0.02188 0.02208 0.02222 0.02229 Eigenvalues --- 0.02240 0.02252 0.02255 0.02279 0.02289 Eigenvalues --- 0.02302 0.02316 0.02324 0.02332 0.02471 Eigenvalues --- 0.02517 0.02590 0.02710 0.03162 0.04117 Eigenvalues --- 0.04913 0.05205 0.05470 0.05578 0.05680 Eigenvalues --- 0.05794 0.06068 0.06314 0.06635 0.06889 Eigenvalues --- 0.07856 0.08256 0.08536 0.09209 0.13012 Eigenvalues --- 0.14691 0.15437 0.15724 0.15983 0.15995 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16025 Eigenvalues --- 0.16040 0.16127 0.16220 0.16958 0.17306 Eigenvalues --- 0.18873 0.19117 0.20656 0.22109 0.22418 Eigenvalues --- 0.22557 0.22819 0.23562 0.23956 0.24244 Eigenvalues --- 0.24713 0.24912 0.24942 0.25085 0.25134 Eigenvalues --- 0.25404 0.25582 0.25921 0.26260 0.27819 Eigenvalues --- 0.29022 0.29550 0.30380 0.31974 0.32683 Eigenvalues --- 0.32964 0.33635 0.34014 0.34545 0.34968 Eigenvalues --- 0.35011 0.35040 0.35313 0.35674 0.35883 Eigenvalues --- 0.35939 0.35968 0.36046 0.36143 0.36159 Eigenvalues --- 0.36184 0.36260 0.36504 0.36606 0.36654 Eigenvalues --- 0.38663 0.40068 0.41842 0.42546 0.42935 Eigenvalues --- 0.43972 0.44585 0.45194 0.45976 0.46628 Eigenvalues --- 0.47228 0.47597 0.47979 0.48279 0.48348 Eigenvalues --- 0.48807 0.49162 0.50323 0.52744 0.53025 Eigenvalues --- 0.53849 0.54706 0.55940 0.56985 0.60917 Eigenvalues --- 0.65842 0.66417 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.53660353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42553 0.57447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00001 3.02552 D9 0.01563 0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00001 0.00001 1.96349 D14 -2.24634 0.00000 0.00001 0.00001 0.00001 -2.24632 D15 -0.17692 0.00000 0.00001 0.00001 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00001 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00001 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00000 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00000 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85143 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 -0.00000 0.00000 -0.00000 -0.93015 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00001 0.00000 -0.00001 1.85361 D64 -1.27816 -0.00000 -0.00001 0.00000 -0.00001 -1.27817 D65 -2.27087 -0.00000 -0.00001 0.00000 -0.00001 -2.27088 D66 0.88054 -0.00000 -0.00001 0.00000 -0.00001 0.88053 D67 -0.17793 -0.00000 -0.00001 0.00000 -0.00001 -0.17794 D68 2.97348 -0.00000 -0.00001 0.00000 -0.00001 2.97347 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 -0.00003 -0.00000 -0.00003 -3.03716 D90 0.10467 -0.00000 -0.00003 -0.00000 -0.00003 0.10463 D91 0.11004 -0.00000 -0.00004 -0.00000 -0.00004 0.11000 D92 -3.03136 -0.00000 -0.00004 -0.00000 -0.00004 -3.03139 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.271274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589741 2.604817 2 9 0 -3.553210 -0.922570 1.742788 3 9 0 -6.929473 -0.949138 -1.488805 4 8 0 -0.781924 0.296165 -1.225499 5 7 0 -2.162956 1.985911 0.796589 6 7 0 1.557647 -1.052119 0.242966 7 7 0 -1.952311 2.722395 -0.314902 8 7 0 -3.769996 3.465091 0.788662 9 7 0 8.637554 0.813721 -1.740336 10 6 0 -1.499928 -0.193394 -0.121944 11 6 0 -0.867510 -1.557395 0.270764 12 6 0 -1.362003 0.809635 1.042952 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773081 -2.484152 -0.937951 15 6 0 0.486261 -1.378416 0.890780 16 6 0 -3.928669 -0.756601 0.453169 17 6 0 -3.409645 -0.235985 -1.795242 18 6 0 2.649078 -0.943738 1.072461 19 6 0 -5.261913 -0.947324 0.151718 20 6 0 -4.738705 -0.418102 -2.151152 21 6 0 -3.256394 2.432419 1.429531 22 6 0 2.388543 -1.197903 2.391559 23 6 0 -5.642528 -0.770699 -1.166581 24 6 0 3.943390 -0.573156 0.490923 25 6 0 -2.940961 3.596730 -0.270635 26 6 0 5.117473 -0.564229 1.250492 27 6 0 4.009604 -0.218072 -0.859904 28 6 0 6.324766 -0.207234 0.682291 29 6 0 5.212681 0.139725 -1.438535 30 6 0 6.379294 0.147877 -0.669328 31 6 0 7.625293 0.515446 -1.260752 32 1 0 -1.527381 -1.994836 1.021251 33 1 0 -0.315920 1.101864 1.117520 34 1 0 -1.683420 0.381067 1.987336 35 1 0 -0.090134 -2.060890 -1.669898 36 1 0 -1.751067 -2.613713 -1.398583 37 1 0 -0.399899 -3.460453 -0.633883 38 1 0 -1.005498 1.237538 -1.313786 39 1 0 -2.679809 0.034305 -2.543599 40 1 0 -5.973247 -1.219411 0.915826 41 1 0 -5.075239 -0.290693 -3.168994 42 1 0 -3.627178 1.983686 2.335883 43 1 0 3.062511 -1.175400 3.230307 44 1 0 -3.059318 4.354090 -1.027047 45 1 0 5.093030 -0.845675 2.293868 46 1 0 3.100947 -0.226649 -1.443259 47 1 0 7.228196 -0.204256 1.274660 48 1 0 5.256826 0.414259 -2.482564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531206 4.239819 6.277935 0.000000 5 N 4.945553 3.359667 6.046258 2.975119 0.000000 6 N 2.557852 5.327956 8.662612 3.073736 4.835185 7 N 5.860537 4.481376 6.295264 2.843516 1.349886 8 N 7.010926 4.495434 5.886814 4.798699 2.184174 9 N 9.332348 12.796937 15.668544 9.447724 11.156211 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809159 12 C 3.549328 2.879530 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953261 4.165815 6.368741 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981804 4.283214 16 C 5.204051 1.353377 3.579548 3.718635 3.279795 17 C 6.195073 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238442 9.915077 4.311584 5.640445 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593794 21 C 5.787718 3.382629 5.783003 4.211385 1.339997 22 C 1.711771 5.983405 10.096758 5.036587 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608434 11.058021 5.102001 6.627949 25 C 6.977622 4.985258 6.169043 4.057947 2.083026 26 C 4.699344 8.692037 12.360454 6.455517 7.727476 27 C 4.960115 8.029102 10.981502 4.832892 6.760326 28 C 6.069808 9.960460 13.451354 7.375508 8.767233 29 C 6.275435 9.385634 12.190983 6.000429 7.924910 30 C 6.751811 10.277101 13.379023 7.184313 8.859871 31 C 8.175441 11.663965 14.630046 8.410150 10.109636 32 H 2.791834 2.402988 6.047848 3.294280 4.037422 33 H 3.250103 3.869023 7.398555 2.521120 2.072698 34 H 3.180975 2.292464 6.432269 3.337995 2.055081 35 H 4.379217 4.993505 6.931475 2.496352 5.172693 36 H 4.822951 3.996986 5.440114 3.071903 5.113216 37 H 3.908815 4.693909 7.047903 3.822058 5.900636 38 H 5.136294 4.527642 6.317093 0.971578 2.520605 39 H 6.388346 4.477896 4.487694 2.325495 3.902917 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294218 5.180873 2.587425 4.749119 5.421271 42 H 5.646095 2.967079 5.842504 4.860724 2.124471 43 H 2.444569 6.785602 11.052645 6.066250 6.574372 44 H 7.932430 5.979888 6.581455 4.657538 3.120478 45 H 4.431104 8.664125 12.603963 6.942969 7.931522 46 H 4.882444 7.410330 10.056509 3.923957 6.133597 47 H 6.770411 10.815445 14.444071 8.406143 9.655005 48 H 7.094786 9.861918 12.302531 6.169332 8.262935 6 7 8 9 10 6 N 0.000000 7 N 5.184398 0.000000 8 N 7.006194 2.252428 0.000000 9 N 7.585508 10.854499 12.937268 0.000000 10 C 3.196769 2.956976 4.400788 10.315135 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553936 2.418860 3.593681 10.379684 1.543397 13 C 4.630221 3.287090 4.147060 11.736180 1.526371 14 C 2.979526 5.374654 6.881583 10.003992 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524844 16 C 5.498289 4.074229 4.237974 12.852523 2.558660 17 C 5.430871 3.614864 4.528176 12.092969 2.539440 18 C 1.375147 6.044674 7.792485 6.845608 4.382222 19 C 6.820976 4.963672 4.701163 14.137763 3.846536 20 C 6.765932 4.582415 4.965893 13.439140 3.828558 21 C 6.060110 2.197218 1.319437 12.415081 3.519537 22 C 2.308266 6.444896 7.889258 7.756889 4.737820 23 C 7.342244 5.152161 5.027054 14.379163 4.311112 24 C 2.445947 6.802154 8.711625 5.379324 5.490859 25 C 6.489458 1.320549 1.351569 11.998632 4.057552 26 C 3.731689 7.951993 9.769125 4.820246 6.768389 27 C 2.814969 6.669918 8.763883 4.822621 5.558789 28 C 4.861302 8.836692 10.742509 3.501494 7.865928 29 C 4.196095 7.698691 9.833969 3.503585 6.848613 30 C 5.051787 8.727508 10.776722 2.586531 7.905582 31 C 6.444747 9.873994 11.947934 1.159155 9.223286 32 H 3.318410 4.921192 5.907133 10.901389 2.133739 33 H 2.985757 2.712144 4.198050 9.402929 2.148450 34 H 3.949856 3.294604 3.911755 10.982041 2.193796 35 H 2.718796 5.308817 7.079716 9.189173 2.805569 36 H 4.010093 5.448753 6.768455 10.944750 2.747876 37 H 3.225046 6.382737 7.832263 10.058248 3.485085 38 H 3.773026 2.024604 4.126103 9.661782 1.926789 39 H 5.186646 3.566816 4.905382 11.372574 2.703402 40 H 7.562744 5.763718 5.178325 14.988807 4.705344 41 H 7.497762 5.193961 5.610047 13.831179 4.698599 42 H 6.362298 3.221417 2.146823 12.977212 3.912261 43 H 3.347241 7.273909 8.612720 7.729490 5.746109 44 H 7.221939 2.096436 2.142938 12.241724 4.891883 45 H 4.092401 8.317068 9.970034 5.620680 7.051859 46 H 2.430334 5.958646 8.112969 5.641334 4.786964 47 H 5.825667 9.765946 11.604333 3.480340 8.839161 48 H 4.823142 7.873874 10.074324 3.484221 7.183000 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857121 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377665 5.854525 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868145 5.811503 20 C 4.706359 4.807469 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430304 5.995371 5.368443 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493390 24 C 4.915481 5.510357 6.982246 5.285706 3.572124 25 C 5.581874 3.462156 4.001741 6.490157 6.151977 26 C 6.145427 6.626778 8.271414 6.570694 4.715974 27 C 5.182513 5.790613 6.990112 5.292947 4.101858 28 C 7.329470 7.762120 9.367883 7.628170 5.958462 29 C 6.539927 7.059251 8.253764 6.554744 5.483567 30 C 7.503859 7.955973 9.365205 7.626022 6.284214 31 C 8.875242 9.282515 10.661059 8.923816 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714767 1.085744 2.893506 4.194699 3.000955 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663725 6.461513 41 H 5.580453 5.721830 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751079 6.231006 5.505673 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436924 4.441727 4.784914 7.210851 7.007911 45 H 6.334630 6.780286 8.538397 6.894963 4.845078 46 H 4.522986 5.212777 6.146635 4.512177 3.689293 47 H 8.269175 8.652929 10.348889 8.608950 6.854174 48 H 6.998266 7.509625 8.502988 6.866323 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188440 6.811793 4.132503 4.810822 22 C 6.622633 7.216202 1.368392 7.975535 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874286 7.707616 1.466548 9.219147 9.076529 25 C 4.522273 4.151361 7.325865 5.119925 4.784047 26 C 9.083249 9.060683 2.503737 10.444411 10.427693 27 C 8.064140 7.477997 2.472177 9.355011 8.845352 28 C 10.270698 10.044787 3.769000 11.622409 11.422489 29 C 9.377965 8.637876 3.748474 10.650245 9.992452 30 C 10.408275 9.860951 4.259104 11.721403 11.230585 31 C 11.749454 11.073400 5.686460 13.046642 12.431122 32 H 2.760819 3.816950 4.306999 3.974934 4.781509 33 H 4.116698 4.454790 3.602462 5.440109 5.705746 34 H 2.947728 4.203392 4.621973 4.235533 5.205816 35 H 4.576345 3.790137 4.033837 5.595142 4.953743 36 H 3.408783 2.926057 5.315651 4.184056 3.783260 37 H 4.576539 4.561197 4.306009 5.529211 5.512100 38 H 3.955205 2.860593 4.879351 5.003838 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338365 4.694726 7.039704 4.004218 5.209372 43 H 7.534221 8.247875 2.209275 8.878388 9.507501 44 H 5.391287 4.667080 8.066021 5.860538 5.182448 45 H 9.207994 9.454524 2.733926 10.574686 10.798335 46 H 7.300190 6.520106 2.654665 8.544048 7.873875 47 H 11.200695 11.071990 4.642849 12.562483 12.449444 48 H 9.714049 8.717966 4.613319 10.928734 10.035601 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763759 8.794371 0.000000 24 C 7.858203 2.533826 9.730168 0.000000 25 C 2.084631 7.647182 5.213024 8.084690 0.000000 26 C 8.895707 3.025002 11.030072 1.398391 9.195965 27 C 8.066061 3.762967 9.672802 1.398286 7.950491 28 C 9.966181 4.404188 12.122374 2.416914 10.061407 29 C 9.230790 4.943139 10.896715 2.417045 8.932903 30 C 10.122787 5.206366 12.067114 2.792794 9.945888 31 C 11.372050 6.610484 13.330346 4.220170 11.050809 32 H 4.770404 4.224607 4.818667 5.677302 5.910397 33 H 3.242547 3.771767 6.090678 4.619528 3.878424 34 H 2.644511 4.386049 5.191175 5.900066 4.125571 35 H 6.310427 4.835702 5.722500 4.811633 6.487975 36 H 5.977264 5.788442 4.312076 6.337266 6.423218 37 H 6.866089 4.695512 5.916393 5.335337 7.509512 38 H 3.744337 5.583948 5.055366 5.570196 3.224898 39 H 4.676448 7.180690 3.364805 7.310547 4.233844 40 H 4.580507 8.491041 2.155722 9.946752 5.813576 41 H 5.645350 9.351515 2.135856 9.737066 5.297895 42 H 1.077179 6.805477 4.890350 8.200904 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430391 44 H 3.125130 8.496510 5.740723 8.695970 1.076922 45 H 9.011429 2.729076 11.279740 2.155586 9.531875 46 H 7.465878 4.019537 8.764753 2.137951 7.245545 47 H 10.812154 5.065278 13.112439 3.397099 10.965728 48 H 9.583964 5.880747 11.042275 3.397311 9.067770 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684656 4.935848 6.782468 6.166406 6.994913 34 H 6.905698 6.393455 8.135126 7.703963 8.492326 35 H 6.155310 4.567267 7.079532 5.745963 6.908929 36 H 7.641650 6.262156 8.679877 7.488445 8.617480 37 H 6.510021 5.477941 7.585306 6.716383 7.679763 38 H 6.878420 5.241762 7.733335 6.315577 7.492519 39 H 8.692007 6.902664 9.568024 7.970175 9.251656 40 H 11.115095 10.188877 12.341805 11.511527 12.528665 41 H 11.112969 9.373983 12.033266 10.441315 11.732306 42 H 9.172724 8.566285 10.323550 9.787213 10.608062 43 H 2.918231 4.306193 4.251122 5.305740 5.287653 44 H 9.810044 8.420348 10.573010 9.292802 10.339612 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310412 3.326628 0.000000 34 H 9.860034 2.569549 1.773748 0.000000 35 H 8.144491 3.051610 4.221811 4.677293 0.000000 36 H 9.885685 2.507716 4.711256 4.520811 1.771418 37 H 8.977998 2.481677 4.887658 4.824468 1.768631 38 H 8.661108 4.021567 2.530844 3.477143 3.441561 39 H 10.395784 4.260712 4.486808 4.652141 3.443779 40 H 13.880472 4.514213 6.118361 4.702370 6.481131 41 H 12.868364 5.748874 6.554734 6.208337 5.498378 42 H 11.904185 4.686794 3.636818 2.543240 6.701907 43 H 6.621749 5.159313 4.589510 5.146982 5.893663 44 H 11.355647 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838857 5.868002 6.893412 6.637271 46 H 4.588434 5.533689 4.471858 5.918484 3.687655 47 H 2.665327 8.940388 7.657959 8.959208 8.104040 48 H 2.666965 8.006617 6.670000 8.255187 5.947837 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030780 4.588937 2.400735 0.000000 40 H 5.012721 6.203714 5.973800 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213060 6.990958 4.555219 5.339189 4.216685 43 H 6.831244 5.669366 6.558944 8.232595 9.327576 44 H 7.099285 8.264028 3.743433 4.593963 6.582526 45 H 7.975074 6.751374 7.385593 9.197417 11.158009 46 H 5.407597 4.834097 4.361594 5.890330 9.428247 47 H 9.673618 8.510769 8.750574 10.620950 13.245278 48 H 7.710654 7.101376 6.423436 7.945959 11.846200 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.390224 7.451964 0.000000 44 H 5.497808 4.153381 9.283163 0.000000 45 H 11.556148 9.167828 2.260231 10.223835 0.000000 46 H 8.356571 8.027151 4.769048 7.687995 4.279918 47 H 13.081593 11.124408 4.703256 11.485178 2.451355 48 H 10.378811 10.227710 6.322889 9.316600 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469082381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070763102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003475 -0.000002047 2 9 0.000000205 -0.000003809 -0.000001347 3 9 0.000000356 -0.000000418 -0.000001581 4 8 -0.000000111 0.000001527 0.000000537 5 7 -0.000000631 -0.000001878 0.000002594 6 7 0.000000438 0.000000257 -0.000001218 7 7 -0.000001208 -0.000000262 0.000004144 8 7 -0.000001521 -0.000002301 0.000004826 9 7 -0.000000247 0.000005679 0.000001783 10 6 0.000000031 -0.000000348 -0.000000208 11 6 0.000000507 -0.000000700 -0.000002129 12 6 -0.000000425 -0.000001933 0.000001265 13 6 0.000000116 -0.000000416 -0.000000612 14 6 0.000000916 0.000001054 -0.000003453 15 6 0.000000387 -0.000001119 -0.000001814 16 6 0.000000279 -0.000002080 -0.000001146 17 6 0.000000145 0.000001314 -0.000000349 18 6 0.000000312 -0.000000555 -0.000001016 19 6 0.000000266 -0.000002158 -0.000001472 20 6 0.000000263 0.000001346 -0.000000698 21 6 -0.000000923 -0.000003402 0.000003557 22 6 0.000000322 -0.000002531 -0.000001578 23 6 0.000000328 -0.000000388 -0.000001279 24 6 0.000000096 0.000000724 -0.000000434 25 6 -0.000001112 -0.000000848 0.000005096 26 6 -0.000000038 0.000000051 -0.000000436 27 6 0.000000033 0.000002681 0.000000190 28 6 -0.000000031 0.000001268 0.000000390 29 6 -0.000000218 0.000003989 0.000000540 30 6 -0.000000115 0.000003284 0.000000757 31 6 0.000000114 0.000004684 0.000001161 32 1 0.000000639 -0.000002032 -0.000002780 33 1 -0.000000527 -0.000001737 0.000001719 34 1 -0.000000288 -0.000003484 0.000000634 35 1 0.000000811 0.000002364 -0.000002807 36 1 0.000000995 0.000001361 -0.000003686 37 1 0.000001267 0.000000753 -0.000004824 38 1 -0.000000402 0.000001465 0.000001885 39 1 0.000000067 0.000002646 0.000000076 40 1 0.000000347 -0.000003511 -0.000001893 41 1 0.000000232 0.000002671 -0.000000524 42 1 -0.000000955 -0.000004716 0.000002908 43 1 0.000000192 -0.000003514 -0.000001393 44 1 -0.000001614 0.000000354 0.000006254 45 1 0.000000173 -0.000001437 -0.000000814 46 1 0.000000149 0.000003236 -0.000000006 47 1 0.000000020 0.000000810 0.000000243 48 1 -0.000000039 0.000005535 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000056 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= 2.27D-11 DEPred=-2.27D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00124 0.00228 0.00368 0.00412 0.00606 Eigenvalues --- 0.00764 0.00973 0.01406 0.01454 0.01589 Eigenvalues --- 0.01858 0.01930 0.01934 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02209 0.02221 0.02229 Eigenvalues --- 0.02240 0.02251 0.02255 0.02279 0.02284 Eigenvalues --- 0.02304 0.02316 0.02324 0.02332 0.02475 Eigenvalues --- 0.02516 0.02586 0.02715 0.03146 0.04091 Eigenvalues --- 0.04911 0.05215 0.05464 0.05588 0.05681 Eigenvalues --- 0.05793 0.06076 0.06336 0.06595 0.06906 Eigenvalues --- 0.07845 0.08207 0.08521 0.09236 0.12907 Eigenvalues --- 0.14735 0.15369 0.15717 0.15984 0.15994 Eigenvalues --- 0.16002 0.16003 0.16008 0.16013 0.16025 Eigenvalues --- 0.16041 0.16131 0.16220 0.16937 0.17320 Eigenvalues --- 0.18854 0.19182 0.20602 0.22102 0.22392 Eigenvalues --- 0.22491 0.22799 0.23559 0.23952 0.24226 Eigenvalues --- 0.24704 0.24921 0.24950 0.25085 0.25132 Eigenvalues --- 0.25400 0.25610 0.25922 0.26230 0.27914 Eigenvalues --- 0.28939 0.29533 0.30391 0.31997 0.32659 Eigenvalues --- 0.33006 0.33668 0.33965 0.34540 0.34968 Eigenvalues --- 0.35011 0.35041 0.35303 0.35656 0.35884 Eigenvalues --- 0.35939 0.35966 0.36045 0.36144 0.36148 Eigenvalues --- 0.36181 0.36252 0.36495 0.36596 0.36666 Eigenvalues --- 0.38651 0.40261 0.41843 0.42528 0.42946 Eigenvalues --- 0.43998 0.44289 0.45238 0.45952 0.46684 Eigenvalues --- 0.47230 0.47523 0.47994 0.48272 0.48342 Eigenvalues --- 0.48824 0.49166 0.50344 0.52693 0.53032 Eigenvalues --- 0.53794 0.54731 0.55949 0.56856 0.60870 Eigenvalues --- 0.65898 0.66434 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.77096547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51681 0.48319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96349 0.00000 -0.00001 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00001 0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 -0.00001 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89617 0.00000 0.00000 -0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00001 -0.00000 0.00001 1.85361 D64 -1.27817 0.00000 0.00001 -0.00000 0.00000 -1.27817 D65 -2.27088 0.00000 0.00001 -0.00000 0.00001 -2.27087 D66 0.88053 0.00000 0.00001 -0.00000 0.00000 0.88053 D67 -0.17794 0.00000 0.00001 -0.00000 0.00001 -0.17794 D68 2.97347 0.00000 0.00001 -0.00000 0.00000 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 0.00000 0.00002 0.00000 0.00002 -3.03714 D90 0.10463 0.00000 0.00002 0.00000 0.00002 0.10465 D91 0.11000 0.00000 0.00002 0.00000 0.00002 0.11002 D92 -3.03139 0.00000 0.00002 0.00000 0.00002 -3.03137 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.324713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589748 2.604819 2 9 0 -3.553210 -0.922563 1.742791 3 9 0 -6.929474 -0.949137 -1.488801 4 8 0 -0.781923 0.296158 -1.225501 5 7 0 -2.162950 1.985913 0.796582 6 7 0 1.557646 -1.052120 0.242969 7 7 0 -1.952302 2.722393 -0.314910 8 7 0 -3.769989 3.465094 0.788648 9 7 0 8.637547 0.813738 -1.740334 10 6 0 -1.499927 -0.193397 -0.121945 11 6 0 -0.867512 -1.557397 0.270767 12 6 0 -1.361999 0.809635 1.042949 13 6 0 -2.968105 -0.399167 -0.485151 14 6 0 -0.773084 -2.484158 -0.937945 15 6 0 0.486261 -1.378419 0.890783 16 6 0 -3.928669 -0.756598 0.453172 17 6 0 -3.409645 -0.235991 -1.795241 18 6 0 2.649077 -0.943741 1.072463 19 6 0 -5.261914 -0.947320 0.151722 20 6 0 -4.738706 -0.418107 -2.151150 21 6 0 -3.256389 2.432422 1.429521 22 6 0 2.388543 -1.197909 2.391560 23 6 0 -5.642529 -0.770698 -1.166578 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940952 3.596729 -0.270648 26 6 0 5.117476 -0.564251 1.250487 27 6 0 4.009596 -0.218046 -0.859896 28 6 0 6.324767 -0.207252 0.682287 29 6 0 5.212672 0.139756 -1.438527 30 6 0 6.379289 0.147886 -0.669327 31 6 0 7.625288 0.515459 -1.260751 32 1 0 -1.527383 -1.994835 1.021256 33 1 0 -0.315917 1.101862 1.117515 34 1 0 -1.683417 0.381071 1.987334 35 1 0 -0.090135 -2.060900 -1.669892 36 1 0 -1.751069 -2.613719 -1.398577 37 1 0 -0.399903 -3.460459 -0.633874 38 1 0 -1.005496 1.237531 -1.313790 39 1 0 -2.679809 0.034296 -2.543600 40 1 0 -5.973247 -1.219403 0.915831 41 1 0 -5.075240 -0.290701 -3.168993 42 1 0 -3.627176 1.983693 2.335872 43 1 0 3.062512 -1.175406 3.230308 44 1 0 -3.059306 4.354087 -1.027062 45 1 0 5.093037 -0.845720 2.293857 46 1 0 3.100935 -0.226607 -1.443245 47 1 0 7.228201 -0.204292 1.274649 48 1 0 5.256812 0.414310 -2.482550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531210 4.239819 6.277935 0.000000 5 N 4.945559 3.359667 6.046259 2.975118 0.000000 6 N 2.557852 5.327954 8.662611 3.073734 4.835180 7 N 5.860542 4.481377 6.295267 2.843516 1.349886 8 N 7.010932 4.495433 5.886812 4.798697 2.184174 9 N 9.332348 12.796932 15.668540 9.447717 11.156195 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549334 2.879530 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953259 4.165816 6.368742 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981804 4.283213 16 C 5.204053 1.353377 3.579548 3.718635 3.279796 17 C 6.195075 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238441 9.915076 4.311583 5.640442 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345991 4.101542 2.349503 4.125909 4.593795 21 C 5.787725 3.382627 5.783001 4.211383 1.339997 22 C 1.711771 5.983406 10.096759 5.036589 5.778994 23 C 7.455130 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608431 11.058020 5.101998 6.627942 25 C 6.977628 4.985258 6.169045 4.057946 2.083026 26 C 4.699344 8.692038 12.360454 6.455519 7.727481 27 C 4.960114 8.029094 10.981497 4.832880 6.760302 28 C 6.069808 9.960460 13.451354 7.375508 8.767233 29 C 6.275435 9.385626 12.190977 6.000417 7.924885 30 C 6.751811 10.277096 13.379020 7.184308 8.859858 31 C 8.175440 11.663960 14.630042 8.410144 10.109621 32 H 2.791834 2.402988 6.047847 3.294280 4.037422 33 H 3.250109 3.869022 7.398555 2.521120 2.072697 34 H 3.180980 2.292463 6.432269 3.337995 2.055081 35 H 4.379215 4.993506 6.931476 2.496352 5.172692 36 H 4.822949 3.996987 5.440115 3.071902 5.113216 37 H 3.908811 4.693910 7.047903 3.822058 5.900636 38 H 5.136298 4.527642 6.317093 0.971578 2.520604 39 H 6.388347 4.477896 4.487694 2.325495 3.902918 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294220 5.180873 2.587425 4.749119 5.421272 42 H 5.646102 2.967076 5.842499 4.860722 2.124471 43 H 2.444569 6.785603 11.052645 6.066252 6.574375 44 H 7.932435 5.979888 6.581458 4.657536 3.120478 45 H 4.431104 8.664130 12.603966 6.942976 7.931539 46 H 4.882442 7.410319 10.056502 3.923937 6.133560 47 H 6.770412 10.815447 14.444072 8.406146 9.655012 48 H 7.094786 9.861907 12.302524 6.169315 8.262899 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006189 2.252428 0.000000 9 N 7.585507 10.854479 12.937248 0.000000 10 C 3.196767 2.956977 4.400786 10.315129 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553931 2.418860 3.593681 10.379673 1.543397 13 C 4.630219 3.287092 4.147058 11.736175 1.526371 14 C 2.979528 5.374654 6.881582 10.003995 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524844 16 C 5.498288 4.074231 4.237972 12.852518 2.558660 17 C 5.430869 3.614867 4.528174 12.092964 2.539440 18 C 1.375147 6.044670 7.792482 6.845608 4.382221 19 C 6.820975 4.963675 4.701161 14.137759 3.846536 20 C 6.765931 4.582419 4.965891 13.439135 3.828558 21 C 6.060105 2.197218 1.319437 12.415065 3.519536 22 C 2.308266 6.444897 7.889261 7.756889 4.737822 23 C 7.342243 5.152164 5.027052 14.379159 4.311112 24 C 2.445946 6.802145 8.711618 5.379324 5.490856 25 C 6.489452 1.320549 1.351569 11.998611 4.057552 26 C 3.731688 7.951997 9.769132 4.820246 6.768391 27 C 2.814969 6.669889 8.763855 4.822622 5.558779 28 C 4.861301 8.836691 10.742511 3.501495 7.865928 29 C 4.196095 7.698661 9.833940 3.503586 6.848603 30 C 5.051786 8.727492 10.776707 2.586532 7.905577 31 C 6.444746 9.873976 11.947916 1.159155 9.223280 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985751 2.712143 4.198051 9.402916 2.148450 34 H 3.949853 3.294604 3.911755 10.982032 2.193796 35 H 2.718797 5.308816 7.079714 9.189176 2.805569 36 H 4.010094 5.448754 6.768453 10.944753 2.747876 37 H 3.225049 6.382738 7.832262 10.058256 3.485085 38 H 3.773022 2.024603 4.126100 9.661771 1.926789 39 H 5.186645 3.566818 4.905379 11.372569 2.703401 40 H 7.562743 5.763721 5.178324 14.988802 4.705344 41 H 7.497761 5.193964 5.610044 13.831175 4.698599 42 H 6.362294 3.221417 2.146823 12.977199 3.912259 43 H 3.347241 7.273910 8.612724 7.729489 5.746111 44 H 7.221932 2.096436 2.142938 12.241700 4.891883 45 H 4.092399 8.317085 9.970055 5.620681 7.051864 46 H 2.430336 5.958603 8.112928 5.641335 4.786948 47 H 5.825665 9.765953 11.604343 3.480340 8.839164 48 H 4.823142 7.873832 10.074281 3.484222 7.182986 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857121 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377663 5.854524 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868145 5.811503 20 C 4.706358 4.807469 2.431242 4.633205 6.121750 21 C 4.792505 2.524201 3.430302 5.995370 5.368442 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493390 24 C 4.915481 5.510352 6.982244 5.285707 3.572123 25 C 5.581873 3.462156 4.001742 6.490156 6.151976 26 C 6.145426 6.626781 8.271415 6.570689 4.715974 27 C 5.182513 5.790594 6.990104 5.292956 4.101858 28 C 7.329469 7.762121 9.367883 7.628167 5.958462 29 C 6.539927 7.059232 8.253755 6.554752 5.483567 30 C 7.503858 7.955963 9.365200 7.626025 6.284213 31 C 8.875242 9.282505 10.661054 8.923819 7.692957 32 H 1.090878 2.809426 2.625090 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616618 34 H 2.714768 1.085744 2.893506 4.194699 3.000955 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751075 6.231004 5.505673 43 H 4.934560 5.319890 7.125695 5.813687 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334628 6.780300 8.538402 6.894954 4.845077 46 H 4.522987 5.212748 6.146623 4.512193 3.689293 47 H 8.269174 8.652935 10.348891 8.608944 6.854173 48 H 6.998266 7.509599 8.502977 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188437 6.811791 4.132500 4.810819 22 C 6.622634 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874284 7.707614 1.466548 9.219145 9.076527 25 C 4.522274 4.151361 7.325861 5.119926 4.784048 26 C 9.083250 9.060684 2.503737 10.444412 10.427694 27 C 8.064133 7.477990 2.472177 9.355004 8.845346 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377957 8.637869 3.748474 10.650238 9.992445 30 C 10.408271 9.860947 4.259104 11.721399 11.230582 31 C 11.749450 11.073395 5.686460 13.046638 12.431118 32 H 2.760819 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602459 5.440110 5.705746 34 H 2.947728 4.203392 4.621971 4.235532 5.205816 35 H 4.576346 3.790138 4.033837 5.595143 4.953744 36 H 3.408784 2.926057 5.315651 4.184058 3.783259 37 H 4.576540 4.561197 4.306011 5.529211 5.512099 38 H 3.955205 2.860593 4.879350 5.003838 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338361 4.694722 7.039703 4.004212 5.209367 43 H 7.534221 8.247876 2.209274 8.878388 9.507502 44 H 5.391289 4.667082 8.066017 5.860540 5.182451 45 H 9.207998 9.454527 2.733926 10.574690 10.798338 46 H 7.300179 6.520095 2.654665 8.544038 7.873866 47 H 11.200697 11.071992 4.642849 12.562485 12.449445 48 H 9.714039 8.717956 4.613318 10.928724 10.035592 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858197 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213026 8.084681 0.000000 26 C 8.895713 3.025003 11.030073 1.398391 9.195970 27 C 8.066037 3.762966 9.672797 1.398285 7.950461 28 C 9.966183 4.404188 12.122374 2.416914 10.061407 29 C 9.230764 4.943138 10.896709 2.417045 8.932871 30 C 10.122775 5.206366 12.067111 2.792794 9.945871 31 C 11.372036 6.610484 13.330342 4.220170 11.050789 32 H 4.770404 4.224607 4.818667 5.677302 5.910397 33 H 3.242548 3.771769 6.090678 4.619521 3.878423 34 H 2.644511 4.386051 5.191175 5.900061 4.125571 35 H 6.310425 4.835700 5.722501 4.811634 6.487974 36 H 5.977262 5.788441 4.312077 6.337267 6.423217 37 H 6.866088 4.695510 5.916393 5.335341 7.509512 38 H 3.744334 5.583950 5.055367 5.570191 3.224896 39 H 4.676446 7.180692 3.364805 7.310545 4.233845 40 H 4.580505 8.491041 2.155722 9.946750 5.813577 41 H 5.645347 9.351515 2.135856 9.737064 5.297896 42 H 1.077179 6.805481 4.890345 8.200899 3.141137 43 H 7.495850 1.076215 9.760846 2.939876 8.430394 44 H 3.125130 8.496512 5.740726 8.695961 1.076922 45 H 9.011448 2.729078 11.279743 2.155586 9.531894 46 H 7.465842 4.019535 8.764744 2.137951 7.245501 47 H 10.812164 5.065279 13.112440 3.397100 10.965737 48 H 9.583927 5.880745 11.042267 3.397311 9.067724 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111780 8.060188 7.485677 8.364496 33 H 5.684661 4.935825 6.782469 6.166384 6.994902 34 H 6.905702 6.393439 8.135127 7.703947 8.492317 35 H 6.155305 4.567276 7.079529 5.745971 6.908931 36 H 7.641647 6.262164 8.679874 7.488452 8.617482 37 H 6.510015 5.477957 7.585303 6.716398 7.679769 38 H 6.878424 5.241743 7.733335 6.315558 7.492510 39 H 8.692008 6.902657 9.568024 7.970167 9.251652 40 H 11.115095 10.188871 12.341805 11.511520 12.528662 41 H 11.112969 9.373978 12.033266 10.441309 11.732303 42 H 9.172732 8.566264 10.323553 9.787190 10.608051 43 H 2.918232 4.306191 4.251123 5.305738 5.287652 44 H 9.810048 8.420316 10.573009 9.292767 10.339594 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310399 3.326628 0.000000 34 H 9.860025 2.569550 1.773748 0.000000 35 H 8.144494 3.051610 4.221810 4.677293 0.000000 36 H 9.885688 2.507717 4.711255 4.520811 1.771418 37 H 8.978006 2.481677 4.887657 4.824468 1.768631 38 H 8.661098 4.021567 2.530844 3.477143 3.441561 39 H 10.395780 4.260711 4.486808 4.652141 3.443780 40 H 13.880468 4.514213 6.118361 4.702370 6.481133 41 H 12.868360 5.748874 6.554734 6.208337 5.498379 42 H 11.904173 4.686793 3.636820 2.543240 6.701905 43 H 6.621749 5.159313 4.589512 5.146984 5.893662 44 H 11.355625 6.844795 4.764700 5.173443 7.097976 45 H 4.571689 6.838855 5.868018 6.893424 6.637262 46 H 4.588435 5.533690 4.471823 5.918460 3.687673 47 H 2.665328 8.940387 7.657966 8.959214 8.104034 48 H 2.666965 8.006619 6.669970 8.255165 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030779 4.588936 2.400736 0.000000 40 H 5.012722 6.203715 5.973800 4.938234 0.000000 41 H 4.425031 6.191362 4.726531 2.496964 4.284237 42 H 6.213057 6.990956 4.555217 5.339186 4.216680 43 H 6.831243 5.669364 6.558947 8.232596 9.327576 44 H 7.099284 8.264028 3.743431 4.593964 6.582528 45 H 7.975066 6.751359 7.385604 9.197421 11.158012 46 H 5.407610 4.834123 4.361563 5.890319 9.428238 47 H 9.673612 8.510761 8.750579 10.620952 13.245280 48 H 7.710665 7.101399 6.423409 7.945948 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390224 7.451969 0.000000 44 H 5.497810 4.153381 9.283165 0.000000 45 H 11.556151 9.167848 2.260236 10.223854 0.000000 46 H 8.356563 8.027118 4.769046 7.687948 4.279918 47 H 13.081594 11.124418 4.703258 11.485187 2.451355 48 H 10.378802 10.227678 6.322887 9.316550 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471877452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073558139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3319 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2075 120. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000003459 -0.000002081 2 9 0.000000206 -0.000003806 -0.000001368 3 9 0.000000413 -0.000000411 -0.000001573 4 8 -0.000000085 0.000001419 0.000000542 5 7 -0.000000898 -0.000001993 0.000003036 6 7 0.000000255 0.000000198 -0.000001266 7 7 -0.000000916 -0.000000287 0.000003855 8 7 -0.000001258 -0.000002637 0.000004953 9 7 -0.000000279 0.000005652 0.000001798 10 6 0.000000070 -0.000000406 -0.000000232 11 6 0.000000519 -0.000000713 -0.000002101 12 6 -0.000000373 -0.000002022 0.000001222 13 6 0.000000130 -0.000000395 -0.000000527 14 6 0.000000922 0.000001052 -0.000003436 15 6 0.000000461 -0.000001089 -0.000001844 16 6 0.000000191 -0.000002105 -0.000001141 17 6 0.000000126 0.000001326 -0.000000387 18 6 0.000000226 -0.000000553 -0.000001084 19 6 0.000000320 -0.000002149 -0.000001495 20 6 0.000000219 0.000001342 -0.000000694 21 6 -0.000001059 -0.000003137 0.000003411 22 6 0.000000251 -0.000002579 -0.000001379 23 6 0.000000286 -0.000000409 -0.000001229 24 6 0.000000161 0.000000753 -0.000000470 25 6 -0.000001508 -0.000000590 0.000005228 26 6 0.000000157 0.000000103 -0.000000373 27 6 0.000000113 0.000002718 -0.000000003 28 6 0.000000006 0.000001369 0.000000142 29 6 0.000000036 0.000003960 0.000000663 30 6 -0.000000084 0.000003289 0.000000706 31 6 -0.000000167 0.000004616 0.000001300 32 1 0.000000644 -0.000002017 -0.000002799 33 1 -0.000000490 -0.000001708 0.000001716 34 1 -0.000000296 -0.000003472 0.000000616 35 1 0.000000811 0.000002365 -0.000002811 36 1 0.000000993 0.000001359 -0.000003688 37 1 0.000001264 0.000000768 -0.000004832 38 1 -0.000000424 0.000001546 0.000001875 39 1 0.000000094 0.000002666 0.000000054 40 1 0.000000370 -0.000003510 -0.000001920 41 1 0.000000234 0.000002680 -0.000000534 42 1 -0.000000861 -0.000004658 0.000002750 43 1 0.000000242 -0.000003507 -0.000001344 44 1 -0.000001568 0.000000334 0.000006232 45 1 0.000000141 -0.000001404 -0.000000765 46 1 0.000000111 0.000003189 -0.000000008 47 1 -0.000000043 0.000000843 0.000000247 48 1 -0.000000059 0.000005468 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -6.78D-11 DEPred=-1.32D-11 R= 5.11D+00 Trust test= 5.11D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00127 0.00237 0.00320 0.00379 0.00616 Eigenvalues --- 0.00759 0.00954 0.01412 0.01448 0.01591 Eigenvalues --- 0.01856 0.01930 0.01932 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02207 0.02223 0.02230 Eigenvalues --- 0.02240 0.02251 0.02255 0.02278 0.02289 Eigenvalues --- 0.02303 0.02316 0.02324 0.02332 0.02474 Eigenvalues --- 0.02517 0.02591 0.02710 0.03167 0.04120 Eigenvalues --- 0.04911 0.05182 0.05469 0.05579 0.05681 Eigenvalues --- 0.05795 0.06066 0.06303 0.06663 0.06895 Eigenvalues --- 0.07858 0.08280 0.08532 0.09217 0.13031 Eigenvalues --- 0.14727 0.15427 0.15729 0.15985 0.15997 Eigenvalues --- 0.16002 0.16004 0.16007 0.16015 0.16025 Eigenvalues --- 0.16041 0.16125 0.16221 0.16964 0.17288 Eigenvalues --- 0.18901 0.19043 0.20615 0.22115 0.22410 Eigenvalues --- 0.22573 0.22813 0.23567 0.23938 0.24239 Eigenvalues --- 0.24710 0.24892 0.24944 0.25088 0.25138 Eigenvalues --- 0.25402 0.25573 0.25922 0.26239 0.27751 Eigenvalues --- 0.29066 0.29574 0.30386 0.31977 0.32689 Eigenvalues --- 0.32983 0.33571 0.34064 0.34540 0.34969 Eigenvalues --- 0.35011 0.35043 0.35309 0.35690 0.35887 Eigenvalues --- 0.35939 0.35969 0.36046 0.36143 0.36161 Eigenvalues --- 0.36185 0.36266 0.36504 0.36598 0.36655 Eigenvalues --- 0.38654 0.40021 0.41809 0.42530 0.42934 Eigenvalues --- 0.43937 0.44583 0.45215 0.45971 0.46677 Eigenvalues --- 0.47227 0.47596 0.47956 0.48261 0.48349 Eigenvalues --- 0.48791 0.49157 0.50346 0.52826 0.53029 Eigenvalues --- 0.53870 0.54674 0.55930 0.57055 0.60898 Eigenvalues --- 0.65823 0.66433 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.73702228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60863 0.39137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 -0.00000 0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 0.00000 0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 0.00000 -0.00000 -2.96975 D34 -0.81955 0.00000 -0.00000 0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 0.00000 0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21343 0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00000 0.00000 -0.00000 1.85361 D64 -1.27817 -0.00000 -0.00000 0.00000 -0.00000 -1.27817 D65 -2.27087 -0.00000 -0.00000 0.00000 -0.00000 -2.27088 D66 0.88053 -0.00000 -0.00000 0.00000 -0.00000 0.88053 D67 -0.17794 -0.00000 -0.00000 0.00000 -0.00000 -0.17794 D68 2.97347 -0.00000 -0.00000 0.00000 -0.00000 2.97347 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00001 -0.00000 -0.00001 -3.03715 D90 0.10465 -0.00000 -0.00001 -0.00000 -0.00001 0.10465 D91 0.11002 -0.00000 -0.00001 -0.00000 -0.00001 0.11001 D92 -3.03137 -0.00000 -0.00001 -0.00000 -0.00001 -3.03138 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01226 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.448039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589747 2.604818 2 9 0 -3.553210 -0.922566 1.742790 3 9 0 -6.929474 -0.949137 -1.488802 4 8 0 -0.781923 0.296160 -1.225501 5 7 0 -2.162951 1.985912 0.796584 6 7 0 1.557646 -1.052120 0.242968 7 7 0 -1.952304 2.722393 -0.314908 8 7 0 -3.769990 3.465094 0.788653 9 7 0 8.637549 0.813734 -1.740335 10 6 0 -1.499927 -0.193397 -0.121945 11 6 0 -0.867511 -1.557397 0.270766 12 6 0 -1.362000 0.809634 1.042949 13 6 0 -2.968106 -0.399166 -0.485151 14 6 0 -0.773083 -2.484156 -0.937947 15 6 0 0.486261 -1.378418 0.890782 16 6 0 -3.928669 -0.756599 0.453171 17 6 0 -3.409645 -0.235989 -1.795241 18 6 0 2.649077 -0.943741 1.072462 19 6 0 -5.261914 -0.947321 0.151721 20 6 0 -4.738706 -0.418105 -2.151150 21 6 0 -3.256390 2.432422 1.429524 22 6 0 2.388543 -1.197908 2.391560 23 6 0 -5.642529 -0.770698 -1.166578 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940954 3.596730 -0.270644 26 6 0 5.117474 -0.564242 1.250489 27 6 0 4.009599 -0.218055 -0.859899 28 6 0 6.324766 -0.207244 0.682289 29 6 0 5.212675 0.139745 -1.438530 30 6 0 6.379291 0.147884 -0.669327 31 6 0 7.625289 0.515456 -1.260751 32 1 0 -1.527383 -1.994836 1.021254 33 1 0 -0.315917 1.101862 1.117516 34 1 0 -1.683418 0.381069 1.987335 35 1 0 -0.090135 -2.060897 -1.669894 36 1 0 -1.751069 -2.613717 -1.398579 37 1 0 -0.399902 -3.460457 -0.633877 38 1 0 -1.005496 1.237533 -1.313789 39 1 0 -2.679809 0.034299 -2.543600 40 1 0 -5.973247 -1.219405 0.915829 41 1 0 -5.075240 -0.290698 -3.168993 42 1 0 -3.627175 1.983691 2.335876 43 1 0 3.062511 -1.175406 3.230308 44 1 0 -3.059309 4.354089 -1.027057 45 1 0 5.093034 -0.845702 2.293861 46 1 0 3.100939 -0.226623 -1.443250 47 1 0 7.228199 -0.204277 1.274654 48 1 0 5.256816 0.414292 -2.482555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945557 3.359667 6.046259 2.975118 0.000000 6 N 2.557852 5.327954 8.662612 3.073735 4.835181 7 N 5.860541 4.481377 6.295266 2.843516 1.349886 8 N 7.010930 4.495434 5.886813 4.798698 2.184174 9 N 9.332348 12.796933 15.668542 9.447719 11.156199 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809158 12 C 3.549332 2.879530 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953259 4.165816 6.368742 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981804 4.283213 16 C 5.204052 1.353377 3.579548 3.718635 3.279796 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238441 9.915076 4.311583 5.640442 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345990 4.101542 2.349503 4.125909 4.593795 21 C 5.787723 3.382629 5.783002 4.211384 1.339997 22 C 1.711771 5.983405 10.096759 5.036588 5.778993 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058020 5.101999 6.627944 25 C 6.977626 4.985259 6.169044 4.057946 2.083026 26 C 4.699344 8.692037 12.360454 6.455518 7.727478 27 C 4.960115 8.029097 10.981499 4.832884 6.760309 28 C 6.069808 9.960460 13.451354 7.375508 8.767231 29 C 6.275435 9.385629 12.190979 6.000421 7.924893 30 C 6.751811 10.277097 13.379021 7.184309 8.859861 31 C 8.175441 11.663961 14.630043 8.410146 10.109625 32 H 2.791834 2.402988 6.047847 3.294280 4.037422 33 H 3.250108 3.869022 7.398555 2.521120 2.072697 34 H 3.180979 2.292463 6.432269 3.337995 2.055081 35 H 4.379215 4.993505 6.931476 2.496352 5.172692 36 H 4.822950 3.996987 5.440115 3.071902 5.113216 37 H 3.908812 4.693910 7.047903 3.822058 5.900636 38 H 5.136297 4.527642 6.317093 0.971578 2.520605 39 H 6.388347 4.477896 4.487694 2.325495 3.902918 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749119 5.421272 42 H 5.646100 2.967078 5.842501 4.860723 2.124471 43 H 2.444569 6.785602 11.052645 6.066252 6.574374 44 H 7.932434 5.979889 6.581458 4.657537 3.120478 45 H 4.431104 8.664128 12.603965 6.942973 7.931531 46 H 4.882443 7.410322 10.056505 3.923944 6.133572 47 H 6.770412 10.815445 14.444072 8.406145 9.655008 48 H 7.094786 9.861911 12.302526 6.169321 8.262911 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006190 2.252428 0.000000 9 N 7.585508 10.854484 12.937253 0.000000 10 C 3.196767 2.956977 4.400787 10.315131 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553932 2.418860 3.593681 10.379676 1.543397 13 C 4.630220 3.287092 4.147060 11.736176 1.526371 14 C 2.979528 5.374654 6.881582 10.003994 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074230 4.237974 12.852519 2.558660 17 C 5.430870 3.614866 4.528175 12.092966 2.539440 18 C 1.375147 6.044671 7.792483 6.845608 4.382221 19 C 6.820975 4.963674 4.701162 14.137760 3.846536 20 C 6.765931 4.582417 4.965892 13.439137 3.828558 21 C 6.060106 2.197218 1.319437 12.415069 3.519537 22 C 2.308266 6.444896 7.889260 7.756889 4.737821 23 C 7.342243 5.152163 5.027053 14.379160 4.311112 24 C 2.445947 6.802147 8.711619 5.379324 5.490857 25 C 6.489453 1.320549 1.351569 11.998616 4.057552 26 C 3.731689 7.951994 9.769128 4.820246 6.768390 27 C 2.814969 6.669898 8.763864 4.822622 5.558782 28 C 4.861302 8.836689 10.742508 3.501495 7.865927 29 C 4.196095 7.698671 9.833949 3.503586 6.848606 30 C 5.051786 8.727496 10.776710 2.586532 7.905579 31 C 6.444746 9.873981 11.947920 1.159155 9.223282 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985752 2.712144 4.198051 9.402920 2.148450 34 H 3.949853 3.294604 3.911755 10.982034 2.193796 35 H 2.718796 5.308816 7.079715 9.189175 2.805569 36 H 4.010094 5.448754 6.768454 10.944752 2.747875 37 H 3.225049 6.382737 7.832263 10.058254 3.485085 38 H 3.773023 2.024604 4.126101 9.661774 1.926789 39 H 5.186646 3.566817 4.905380 11.372571 2.703401 40 H 7.562743 5.763720 5.178325 14.988803 4.705344 41 H 7.497761 5.193963 5.610046 13.831176 4.698599 42 H 6.362294 3.221417 2.146823 12.977202 3.912260 43 H 3.347241 7.273910 8.612722 7.729490 5.746110 44 H 7.221934 2.096436 2.142938 12.241706 4.891883 45 H 4.092400 8.317077 9.970045 5.620681 7.051862 46 H 2.430335 5.958618 8.112942 5.641335 4.786953 47 H 5.825666 9.765948 11.604337 3.480340 8.839162 48 H 4.823142 7.873846 10.074295 3.484222 7.182990 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857121 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377663 5.854525 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868145 5.811503 20 C 4.706359 4.807469 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368443 22 C 3.902421 4.462684 6.132466 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167177 6.493390 24 C 4.915481 5.510353 6.982245 5.285707 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626779 8.271414 6.570691 4.715974 27 C 5.182513 5.790600 6.990107 5.292953 4.101858 28 C 7.329469 7.762119 9.367882 7.628169 5.958462 29 C 6.539927 7.059238 8.253758 6.554749 5.483567 30 C 7.503859 7.955965 9.365201 7.626024 6.284214 31 C 8.875242 9.282508 10.661055 8.923818 7.692957 32 H 1.090878 2.809426 2.625090 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194699 3.000954 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751077 6.231005 5.505673 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334629 6.780294 8.538400 6.894958 4.845077 46 H 4.522987 5.212758 6.146627 4.512187 3.689293 47 H 8.269175 8.652931 10.348890 8.608947 6.854174 48 H 6.998266 7.509608 8.502981 6.866331 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188438 6.811791 4.132502 4.810820 22 C 6.622633 7.216202 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707615 1.466548 9.219145 9.076528 25 C 4.522274 4.151361 7.325862 5.119926 4.784048 26 C 9.083249 9.060684 2.503737 10.444412 10.427693 27 C 8.064135 7.477992 2.472177 9.355007 8.845348 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377960 8.637871 3.748474 10.650240 9.992447 30 C 10.408272 9.860948 4.259104 11.721400 11.230583 31 C 11.749451 11.073397 5.686460 13.046639 12.431119 32 H 2.760819 3.816949 4.306999 3.974933 4.781509 33 H 4.116698 4.454790 3.602459 5.440110 5.705746 34 H 2.947728 4.203392 4.621971 4.235532 5.205816 35 H 4.576346 3.790138 4.033837 5.595143 4.953745 36 H 3.408784 2.926057 5.315651 4.184058 3.783260 37 H 4.576540 4.561197 4.306011 5.529211 5.512100 38 H 3.955205 2.860593 4.879350 5.003838 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338363 4.694724 7.039703 4.004215 5.209369 43 H 7.534221 8.247876 2.209274 8.878388 9.507501 44 H 5.391289 4.667082 8.066018 5.860540 5.182450 45 H 9.207996 9.454526 2.733926 10.574688 10.798336 46 H 7.300183 6.520099 2.654665 8.544041 7.873870 47 H 11.200696 11.071991 4.642849 12.562484 12.449444 48 H 9.714042 8.717960 4.613319 10.928727 10.035596 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858198 2.533826 9.730167 0.000000 25 C 2.084631 7.647184 5.213025 8.084683 0.000000 26 C 8.895709 3.025002 11.030073 1.398391 9.195966 27 C 8.066045 3.762966 9.672799 1.398285 7.950471 28 C 9.966180 4.404188 12.122374 2.416914 10.061405 29 C 9.230772 4.943138 10.896711 2.417045 8.932881 30 C 10.122777 5.206366 12.067112 2.792794 9.945876 31 C 11.372039 6.610484 13.330343 4.220170 11.050794 32 H 4.770404 4.224607 4.818667 5.677302 5.910397 33 H 3.242547 3.771768 6.090678 4.619523 3.878423 34 H 2.644511 4.386050 5.191175 5.900062 4.125571 35 H 6.310426 4.835701 5.722501 4.811634 6.487974 36 H 5.977263 5.788441 4.312077 6.337267 6.423217 37 H 6.866088 4.695511 5.916393 5.335340 7.509512 38 H 3.744335 5.583949 5.055367 5.570192 3.224896 39 H 4.676447 7.180691 3.364805 7.310546 4.233845 40 H 4.580506 8.491041 2.155722 9.946750 5.813577 41 H 5.645348 9.351515 2.135856 9.737065 5.297896 42 H 1.077179 6.805479 4.890347 8.200899 3.141137 43 H 7.495849 1.076215 9.760846 2.939876 8.430393 44 H 3.125130 8.496511 5.740725 8.695963 1.076922 45 H 9.011440 2.729077 11.279742 2.155586 9.531885 46 H 7.465854 4.019536 8.764747 2.137951 7.245516 47 H 10.812158 5.065279 13.112440 3.397100 10.965731 48 H 9.583939 5.880746 11.042270 3.397311 9.067739 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684657 4.935833 6.782467 6.166391 6.994905 34 H 6.905699 6.393444 8.135125 7.703952 8.492319 35 H 6.155307 4.567272 7.079531 5.745968 6.908930 36 H 7.641648 6.262161 8.679875 7.488449 8.617482 37 H 6.510018 5.477952 7.585305 6.716393 7.679768 38 H 6.878422 5.241749 7.733334 6.315564 7.492513 39 H 8.692007 6.902660 9.568024 7.970170 9.251653 40 H 11.115095 10.188873 12.341805 11.511522 12.528663 41 H 11.112969 9.373980 12.033266 10.441311 11.732304 42 H 9.172727 8.566270 10.323550 9.787197 10.608053 43 H 2.918232 4.306192 4.251123 5.305739 5.287653 44 H 9.810045 8.420327 10.573008 9.292778 10.339598 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310402 3.326628 0.000000 34 H 9.860027 2.569549 1.773748 0.000000 35 H 8.144493 3.051610 4.221810 4.677293 0.000000 36 H 9.885687 2.507717 4.711255 4.520811 1.771418 37 H 8.978004 2.481677 4.887657 4.824468 1.768631 38 H 8.661101 4.021567 2.530844 3.477143 3.441561 39 H 10.395781 4.260711 4.486808 4.652141 3.443780 40 H 13.880469 4.514212 6.118361 4.702370 6.481133 41 H 12.868361 5.748874 6.554734 6.208337 5.498380 42 H 11.904176 4.686794 3.636819 2.543240 6.701906 43 H 6.621749 5.159313 4.589512 5.146983 5.893662 44 H 11.355631 6.844795 4.764700 5.173443 7.097977 45 H 4.571689 6.838856 5.868010 6.893418 6.637266 46 H 4.588435 5.533690 4.471835 5.918469 3.687666 47 H 2.665328 8.940387 7.657962 8.959210 8.104037 48 H 2.666965 8.006618 6.669980 8.255172 5.947846 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030779 4.588936 2.400736 0.000000 40 H 5.012722 6.203715 5.973800 4.938234 0.000000 41 H 4.425031 6.191363 4.726530 2.496964 4.284237 42 H 6.213059 6.990957 4.555218 5.339187 4.216683 43 H 6.831243 5.669365 6.558946 8.232596 9.327576 44 H 7.099285 8.264028 3.743431 4.593964 6.582528 45 H 7.975069 6.751366 7.385599 9.197419 11.158010 46 H 5.407605 4.834113 4.361574 5.890323 9.428241 47 H 9.673615 8.510765 8.750576 10.620951 13.245279 48 H 7.710661 7.101391 6.423418 7.945952 11.846194 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.390224 7.451967 0.000000 44 H 5.497809 4.153381 9.283165 0.000000 45 H 11.556150 9.167839 2.260234 10.223845 0.000000 46 H 8.356567 8.027130 4.769047 7.687964 4.279918 47 H 13.081593 11.124412 4.703257 11.485181 2.451355 48 H 10.378806 10.227688 6.322888 9.316567 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470916590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072597297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2495 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3107 589. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000003476 -0.000002098 2 9 0.000000208 -0.000003795 -0.000001388 3 9 0.000000425 -0.000000406 -0.000001573 4 8 -0.000000052 0.000001382 0.000000530 5 7 -0.000001068 -0.000002115 0.000003358 6 7 0.000000192 0.000000186 -0.000001262 7 7 -0.000000714 -0.000000241 0.000003635 8 7 -0.000001052 -0.000002860 0.000004992 9 7 -0.000000368 0.000005634 0.000001837 10 6 0.000000078 -0.000000424 -0.000000224 11 6 0.000000543 -0.000000720 -0.000002087 12 6 -0.000000343 -0.000002099 0.000001195 13 6 0.000000142 -0.000000381 -0.000000467 14 6 0.000000927 0.000001069 -0.000003433 15 6 0.000000508 -0.000001053 -0.000001851 16 6 0.000000134 -0.000002109 -0.000001112 17 6 0.000000119 0.000001323 -0.000000425 18 6 0.000000191 -0.000000571 -0.000001158 19 6 0.000000336 -0.000002136 -0.000001518 20 6 0.000000181 0.000001332 -0.000000705 21 6 -0.000001176 -0.000002947 0.000003310 22 6 0.000000232 -0.000002577 -0.000001299 23 6 0.000000286 -0.000000423 -0.000001177 24 6 0.000000172 0.000000752 -0.000000481 25 6 -0.000001782 -0.000000441 0.000005315 26 6 0.000000167 0.000000073 -0.000000334 27 6 0.000000085 0.000002736 -0.000000020 28 6 0.000000008 0.000001318 0.000000237 29 6 -0.000000059 0.000003992 0.000000615 30 6 -0.000000187 0.000003272 0.000000739 31 6 0.000000135 0.000004696 0.000001159 32 1 0.000000641 -0.000002019 -0.000002797 33 1 -0.000000453 -0.000001692 0.000001714 34 1 -0.000000295 -0.000003452 0.000000597 35 1 0.000000803 0.000002356 -0.000002805 36 1 0.000000986 0.000001357 -0.000003694 37 1 0.000001261 0.000000766 -0.000004833 38 1 -0.000000445 0.000001584 0.000001871 39 1 0.000000118 0.000002673 0.000000033 40 1 0.000000383 -0.000003502 -0.000001931 41 1 0.000000238 0.000002679 -0.000000544 42 1 -0.000000808 -0.000004650 0.000002675 43 1 0.000000263 -0.000003504 -0.000001325 44 1 -0.000001533 0.000000312 0.000006218 45 1 0.000000146 -0.000001438 -0.000000767 46 1 0.000000101 0.000003216 0.000000000 47 1 -0.000000007 0.000000816 0.000000250 48 1 -0.000000054 0.000005505 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000052 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 5.18D-11 DEPred=-3.45D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00128 0.00232 0.00367 0.00381 0.00607 Eigenvalues --- 0.00762 0.00964 0.01407 0.01452 0.01590 Eigenvalues --- 0.01857 0.01930 0.01932 0.02105 0.02121 Eigenvalues --- 0.02180 0.02188 0.02208 0.02223 0.02229 Eigenvalues --- 0.02240 0.02251 0.02255 0.02279 0.02286 Eigenvalues --- 0.02303 0.02316 0.02324 0.02332 0.02476 Eigenvalues --- 0.02516 0.02591 0.02706 0.03150 0.04098 Eigenvalues --- 0.04910 0.05223 0.05468 0.05582 0.05681 Eigenvalues --- 0.05794 0.06074 0.06328 0.06601 0.06901 Eigenvalues --- 0.07854 0.08214 0.08538 0.09236 0.12958 Eigenvalues --- 0.14737 0.15386 0.15718 0.15985 0.15996 Eigenvalues --- 0.16003 0.16004 0.16007 0.16014 0.16027 Eigenvalues --- 0.16042 0.16135 0.16217 0.16937 0.17314 Eigenvalues --- 0.18855 0.19142 0.20645 0.22105 0.22408 Eigenvalues --- 0.22499 0.22820 0.23569 0.23942 0.24218 Eigenvalues --- 0.24717 0.24917 0.24947 0.25089 0.25133 Eigenvalues --- 0.25403 0.25603 0.25921 0.26224 0.27906 Eigenvalues --- 0.28989 0.29545 0.30394 0.31974 0.32665 Eigenvalues --- 0.33019 0.33623 0.34013 0.34547 0.34969 Eigenvalues --- 0.35012 0.35042 0.35306 0.35687 0.35885 Eigenvalues --- 0.35940 0.35968 0.36046 0.36143 0.36146 Eigenvalues --- 0.36184 0.36279 0.36524 0.36596 0.36645 Eigenvalues --- 0.38653 0.40138 0.41815 0.42492 0.42934 Eigenvalues --- 0.43934 0.44428 0.45248 0.45969 0.46776 Eigenvalues --- 0.47230 0.47551 0.48000 0.48320 0.48357 Eigenvalues --- 0.48817 0.49166 0.50365 0.52909 0.53097 Eigenvalues --- 0.53988 0.54683 0.55942 0.56962 0.60858 Eigenvalues --- 0.65889 0.66364 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.07438285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28053119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55092 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00001 -0.00001 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24633 0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17691 -0.00000 0.00000 -0.00002 -0.00002 -0.17693 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13165 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 -0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 -0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94663 D38 -0.89617 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93015 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00002 0.00002 1.85363 D64 -1.27817 0.00000 0.00000 0.00001 0.00001 -1.27815 D65 -2.27088 0.00000 0.00000 0.00002 0.00002 -2.27086 D66 0.88053 0.00000 0.00000 0.00001 0.00001 0.88055 D67 -0.17794 0.00000 0.00000 0.00002 0.00002 -0.17792 D68 2.97347 0.00000 0.00000 0.00001 0.00001 2.97348 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03715 0.00000 0.00000 0.00005 0.00005 -3.03709 D90 0.10465 0.00000 0.00000 0.00005 0.00005 0.10470 D91 0.11001 0.00000 0.00000 0.00005 0.00005 0.11007 D92 -3.03138 0.00000 0.00000 0.00006 0.00006 -3.03133 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00366 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.087851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589766 2.604823 2 9 0 -3.553206 -0.922543 1.742801 3 9 0 -6.929479 -0.949133 -1.488781 4 8 0 -0.781923 0.296137 -1.225511 5 7 0 -2.162933 1.985917 0.796563 6 7 0 1.557641 -1.052124 0.242974 7 7 0 -1.952280 2.722391 -0.314933 8 7 0 -3.769973 3.465097 0.788611 9 7 0 8.637531 0.813781 -1.740325 10 6 0 -1.499925 -0.193405 -0.121948 11 6 0 -0.867515 -1.557405 0.270774 12 6 0 -1.361988 0.809637 1.042936 13 6 0 -2.968105 -0.399171 -0.485147 14 6 0 -0.773089 -2.484173 -0.937933 15 6 0 0.486258 -1.378427 0.890789 16 6 0 -3.928668 -0.756589 0.453181 17 6 0 -3.409648 -0.236005 -1.795238 18 6 0 2.649074 -0.943750 1.072468 19 6 0 -5.261914 -0.947308 0.151737 20 6 0 -4.738710 -0.418118 -2.151141 21 6 0 -3.256377 2.432429 1.429492 22 6 0 2.388543 -1.197926 2.391564 23 6 0 -5.642532 -0.770697 -1.166563 24 6 0 3.943383 -0.573156 0.490929 25 6 0 -2.940930 3.596727 -0.270681 26 6 0 5.117481 -0.564305 1.250477 27 6 0 4.009578 -0.217983 -0.859875 28 6 0 6.324770 -0.207295 0.682277 29 6 0 5.212651 0.139830 -1.438505 30 6 0 6.379279 0.147908 -0.669319 31 6 0 7.625274 0.515493 -1.260742 32 1 0 -1.527389 -1.994835 1.021264 33 1 0 -0.315903 1.101860 1.117496 34 1 0 -1.683403 0.381083 1.987327 35 1 0 -0.090136 -2.060923 -1.669881 36 1 0 -1.751074 -2.613731 -1.398567 37 1 0 -0.399915 -3.460474 -0.633855 38 1 0 -1.005487 1.237513 -1.313805 39 1 0 -2.679813 0.034271 -2.543602 40 1 0 -5.973247 -1.219380 0.915850 41 1 0 -5.075247 -0.290721 -3.168985 42 1 0 -3.627168 1.983703 2.335843 43 1 0 3.062513 -1.175424 3.230311 44 1 0 -3.059280 4.354081 -1.027100 45 1 0 5.093052 -0.845827 2.293832 46 1 0 3.100909 -0.226505 -1.443213 47 1 0 7.228212 -0.204377 1.274628 48 1 0 5.256781 0.414434 -2.482516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531221 4.239819 6.277934 0.000000 5 N 4.945574 3.359666 6.046261 2.975118 0.000000 6 N 2.557852 5.327948 8.662609 3.073730 4.835165 7 N 5.860557 4.481381 6.295278 2.843518 1.349886 8 N 7.010948 4.495425 5.886801 4.798691 2.184174 9 N 9.332348 12.796916 15.668534 9.447704 11.156153 10 C 3.792642 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127755 6.341407 2.383655 3.809159 12 C 3.549348 2.879530 6.363947 2.397084 1.444246 13 C 4.968429 2.362205 4.123375 2.410599 2.824841 14 C 3.953253 4.165822 6.368746 2.795158 4.992178 15 C 1.744968 4.153434 7.799987 2.981807 4.283211 16 C 5.204055 1.353378 3.579548 3.718635 3.279797 17 C 6.195078 3.606891 3.604398 2.740931 3.634373 18 C 2.534874 6.238435 9.915074 4.311585 5.640432 19 C 6.511872 2.334905 2.339247 4.849051 4.315471 20 C 7.345992 4.101542 2.349503 4.125908 4.593797 21 C 5.787741 3.382619 5.782989 4.211378 1.339997 22 C 1.711771 5.983403 10.096758 5.036597 5.778998 23 C 7.455130 3.585072 1.338617 4.976659 4.853905 24 C 3.973641 7.608422 11.058017 5.101995 6.627923 25 C 6.977643 4.985257 6.169047 4.057943 2.083026 26 C 4.699345 8.692038 12.360456 6.455528 7.727490 27 C 4.960113 8.029074 10.981488 4.832855 6.760241 28 C 6.069809 9.960456 13.451354 7.375512 8.767231 29 C 6.275433 9.385605 12.190967 6.000393 7.924822 30 C 6.751810 10.277083 13.379015 7.184297 8.859824 31 C 8.175440 11.663946 14.630037 8.410132 10.109583 32 H 2.791834 2.402990 6.047843 3.294279 4.037424 33 H 3.250129 3.869023 7.398556 2.521120 2.072697 34 H 3.180990 2.292465 6.432272 3.337995 2.055082 35 H 4.379208 4.993511 6.931485 2.496351 5.172692 36 H 4.822946 3.996997 5.440120 3.071895 5.113216 37 H 3.908801 4.693914 7.047903 3.822057 5.900636 38 H 5.136309 4.527642 6.317097 0.971578 2.520604 39 H 6.388353 4.477896 4.487694 2.325494 3.902920 40 H 6.928407 2.574599 2.601858 5.816534 4.980627 41 H 8.294221 5.180873 2.587425 4.749118 5.421274 42 H 5.646116 2.967058 5.842477 4.860715 2.124470 43 H 2.444569 6.785600 11.052644 6.066262 6.574381 44 H 7.932451 5.979889 6.581464 4.657535 3.120479 45 H 4.431106 8.664138 12.603971 6.942996 7.931577 46 H 4.882440 7.410289 10.056488 3.923892 6.133469 47 H 6.770414 10.815448 14.444075 8.406157 9.655027 48 H 7.094784 9.861880 12.302510 6.169278 8.262813 6 7 8 9 10 6 N 0.000000 7 N 5.184377 0.000000 8 N 7.006174 2.252428 0.000000 9 N 7.585507 10.854429 12.937201 0.000000 10 C 3.196760 2.956980 4.400781 10.315114 0.000000 11 C 2.477390 4.453809 5.823911 10.000647 1.553920 12 C 3.553917 2.418860 3.593681 10.379641 1.543397 13 C 4.630215 3.287099 4.147049 11.736163 1.526371 14 C 2.979532 5.374656 6.881576 10.004005 2.538059 15 C 1.293832 4.921071 6.448695 8.841482 2.524843 16 C 5.498283 4.074238 4.237963 12.852505 2.558660 17 C 5.430867 3.614876 4.528163 12.092956 2.539440 18 C 1.375147 6.044660 7.792475 6.845608 4.382218 19 C 6.820971 4.963683 4.701150 14.137748 3.846536 20 C 6.765929 4.582429 4.965879 13.439129 3.828558 21 C 6.060091 2.197218 1.319436 12.415024 3.519530 22 C 2.308266 6.444901 7.889269 7.756889 4.737825 23 C 7.342240 5.152175 5.027040 14.379151 4.311112 24 C 2.445946 6.802123 8.711600 5.379324 5.490849 25 C 6.489437 1.320550 1.351569 11.998559 4.057550 26 C 3.731686 7.952005 9.769147 4.820246 6.768395 27 C 2.814971 6.669821 8.763790 4.822622 5.558755 28 C 4.861300 8.836687 10.742514 3.501495 7.865928 29 C 4.196096 7.698588 9.833869 3.503586 6.848579 30 C 5.051786 8.727452 10.776670 2.586532 7.905565 31 C 6.444746 9.873930 11.947873 1.159155 9.223266 32 H 3.318411 4.921197 5.907129 10.901390 2.133739 33 H 2.985733 2.712139 4.198053 9.402879 2.148450 34 H 3.949837 3.294605 3.911757 10.981999 2.193796 35 H 2.718798 5.308819 7.079709 9.189182 2.805570 36 H 4.010096 5.448756 6.768445 10.944760 2.747874 37 H 3.225060 6.382740 7.832256 10.058279 3.485084 38 H 3.773012 2.024605 4.126096 9.661743 1.926789 39 H 5.186644 3.566827 4.905370 11.372562 2.703401 40 H 7.562738 5.763729 5.178314 14.988791 4.705344 41 H 7.497760 5.193975 5.610033 13.831171 4.698599 42 H 6.362279 3.221417 2.146823 12.977162 3.912250 43 H 3.347241 7.273916 8.612735 7.729489 5.746115 44 H 7.221918 2.096436 2.142938 12.241643 4.891883 45 H 4.092396 8.317123 9.970104 5.620682 7.051878 46 H 2.430339 5.958500 8.112828 5.641335 4.786910 47 H 5.825664 9.765966 11.604367 3.480340 8.839169 48 H 4.823144 7.873730 10.074180 3.484221 7.182953 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845096 2.480494 0.000000 16 C 3.169422 3.064102 1.389564 3.857126 4.479927 17 C 3.532272 3.652603 1.392093 3.569408 4.868054 18 C 3.658645 4.377654 5.854522 4.257442 2.213532 19 C 4.438146 4.369270 2.442874 4.868150 5.811501 20 C 4.706358 4.807470 2.431242 4.633207 6.121750 21 C 4.792501 2.524201 3.430292 5.995365 5.368439 22 C 3.902421 4.462688 6.132468 4.768217 2.429732 23 C 5.048330 5.069754 2.784766 5.167180 6.493389 24 C 4.915480 5.510335 6.982239 5.285711 3.572123 25 C 5.581872 3.462155 4.001741 6.490155 6.151974 26 C 6.145424 6.626787 8.271418 6.570680 4.715972 27 C 5.182514 5.790545 6.990087 5.292978 4.101858 28 C 7.329467 7.762118 9.367883 7.628162 5.958461 29 C 6.539927 7.059183 8.253737 6.554773 5.483567 30 C 7.503858 7.955936 9.365191 7.626032 6.284213 31 C 8.875241 9.282475 10.661043 8.923828 7.692956 32 H 1.090878 2.809429 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158538 2.616617 34 H 2.714768 1.085744 2.893507 4.194700 3.000949 35 H 2.150346 4.149349 3.528133 1.086882 2.712022 36 H 2.164070 4.222768 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215818 2.421652 2.686499 3.747830 3.732114 39 H 3.706557 3.898860 2.123257 3.543491 4.880037 40 H 5.157411 5.039521 3.415613 5.663731 6.461511 41 H 5.580451 5.721832 3.413911 5.319529 6.971026 42 H 4.941624 2.860259 3.751058 6.230995 5.505667 43 H 4.934560 5.319895 7.125697 5.813684 3.485924 44 H 6.436923 4.441727 4.784917 7.210849 7.007909 45 H 6.334624 6.780327 8.538412 6.894932 4.845074 46 H 4.522989 5.212674 6.146595 4.512231 3.689294 47 H 8.269172 8.652944 10.348896 8.608932 6.854172 48 H 6.998267 7.509534 8.502951 6.866367 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740382 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748313 1.387891 8.077580 2.420130 0.000000 21 C 3.402205 4.188426 6.811784 4.132489 4.810807 22 C 6.622632 7.216205 1.368392 7.975534 8.487757 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874278 7.707612 1.466548 9.219140 9.076525 25 C 4.522274 4.151362 7.325852 5.119928 4.784050 26 C 9.083251 9.060689 2.503737 10.444413 10.427698 27 C 8.064116 7.477977 2.472177 9.354990 8.845336 28 C 10.270696 10.044789 3.768999 11.622407 11.422491 29 C 9.377939 8.637855 3.748474 10.650223 9.992434 30 C 10.408260 9.860941 4.259104 11.721391 11.230577 31 C 11.749438 11.073388 5.686460 13.046628 12.431112 32 H 2.760817 3.816945 4.306999 3.974931 4.781504 33 H 4.116699 4.454790 3.602449 5.440111 5.705746 34 H 2.947731 4.203394 4.621959 4.235535 5.205819 35 H 4.576353 3.790145 4.033835 5.595151 4.953752 36 H 3.408792 2.926055 5.315651 4.184066 3.783260 37 H 4.576542 4.561196 4.306016 5.529213 5.512099 38 H 3.955207 2.860598 4.879346 5.003841 4.168837 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146751 3.858636 8.628146 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338341 4.694705 7.039695 4.004191 5.209348 43 H 7.534220 8.247879 2.209274 8.878386 9.507503 44 H 5.391291 4.667085 8.066009 5.860544 5.182455 45 H 9.208006 9.454537 2.733926 10.574696 10.798346 46 H 7.300154 6.520073 2.654664 8.544017 7.873850 47 H 11.200700 11.071998 4.642849 12.562487 12.449450 48 H 9.714014 8.717936 4.613318 10.928704 10.035577 21 22 23 24 25 21 C 0.000000 22 C 6.780132 0.000000 23 C 4.763744 8.794371 0.000000 24 C 7.858180 2.533826 9.730163 0.000000 25 C 2.084630 7.647191 5.213027 8.084661 0.000000 26 C 8.895727 3.025005 11.030075 1.398391 9.195982 27 C 8.065977 3.762964 9.672786 1.398285 7.950391 28 C 9.966185 4.404190 12.122374 2.416914 10.061407 29 C 9.230701 4.943137 10.896697 2.417045 8.932795 30 C 10.122742 5.206365 12.067105 2.792794 9.945831 31 C 11.371998 6.610484 13.330335 4.220170 11.050742 32 H 4.770401 4.224607 4.818663 5.677303 5.910397 33 H 3.242552 3.771776 6.090679 4.619501 3.878422 34 H 2.644513 4.386048 5.191178 5.900042 4.125572 35 H 6.310421 4.835695 5.722509 4.811634 6.487973 36 H 5.977256 5.788439 4.312082 6.337269 6.423214 37 H 6.866082 4.695507 5.916394 5.335352 7.509510 38 H 3.744330 5.583955 5.055371 5.570179 3.224894 39 H 4.676437 7.180696 3.364805 7.310545 4.233845 40 H 4.580494 8.491038 2.155721 9.946743 5.813579 41 H 5.645336 9.351518 2.135856 9.737064 5.297898 42 H 1.077179 6.805487 4.890323 8.200883 3.141136 43 H 7.495860 1.076215 9.760846 2.939876 8.430403 44 H 3.125129 8.496518 5.740731 8.695940 1.076922 45 H 9.011493 2.729082 11.279749 2.155585 9.531940 46 H 7.465752 4.019531 8.764727 2.137951 7.245395 47 H 10.812185 5.065282 13.112444 3.397100 10.965756 48 H 9.583839 5.880743 11.042250 3.397311 9.067616 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711057 2.447255 2.448157 1.427377 32 H 6.800974 6.111783 8.060187 7.485679 8.364497 33 H 5.684668 4.935765 6.782466 6.166324 6.994869 34 H 6.905702 6.393393 8.135120 7.703901 8.492289 35 H 6.155292 4.567296 7.079520 5.745990 6.908935 36 H 7.641637 6.262181 8.679868 7.488468 8.617487 37 H 6.510004 5.477998 7.585300 6.716438 7.679788 38 H 6.878431 5.241698 7.733336 6.315512 7.492487 39 H 8.692014 6.902646 9.568028 7.970154 9.251647 40 H 11.115095 10.188856 12.341802 11.511505 12.528652 41 H 11.112973 9.373970 12.033269 10.441301 11.732300 42 H 9.172745 8.566209 10.323557 9.787133 10.608022 43 H 2.918236 4.306187 4.251126 5.305735 5.287652 44 H 9.810061 8.420243 10.573009 9.292686 10.339550 45 H 1.080945 3.393225 2.126491 3.862145 3.379668 46 H 3.381809 1.079831 3.861523 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310364 3.326632 0.000000 34 H 9.859995 2.569553 1.773748 0.000000 35 H 8.144499 3.051610 4.221805 4.677292 0.000000 36 H 9.885694 2.507718 4.711253 4.520815 1.771418 37 H 8.978027 2.481676 4.887656 4.824469 1.768631 38 H 8.661072 4.021567 2.530839 3.477142 3.441560 39 H 10.395774 4.260707 4.486808 4.652142 3.443785 40 H 13.880458 4.514210 6.118362 4.702372 6.481141 41 H 12.868357 5.748869 6.554734 6.208339 5.498387 42 H 11.904139 4.686786 3.636825 2.543242 6.701897 43 H 6.621749 5.159314 4.589521 5.146983 5.893656 44 H 11.355573 6.844796 4.764698 5.173444 7.097976 45 H 4.571689 6.838851 5.868053 6.893445 6.637237 46 H 4.588435 5.533695 4.471732 5.918396 3.687714 47 H 2.665328 8.940385 7.657978 8.959218 8.104019 48 H 2.666965 8.006623 6.669891 8.255105 5.947881 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923667 4.785408 0.000000 39 H 3.030772 4.588934 2.400741 0.000000 40 H 5.012732 6.203718 5.973803 4.938234 0.000000 41 H 4.425029 6.191361 4.726535 2.496964 4.284237 42 H 6.213047 6.990947 4.555211 5.339171 4.216658 43 H 6.831241 5.669360 6.558954 8.232602 9.327573 44 H 7.099282 8.264027 3.743430 4.593967 6.582532 45 H 7.975046 6.751327 7.385630 9.197432 11.158017 46 H 5.407641 4.834189 4.361488 5.890297 9.428217 47 H 9.673600 8.510746 8.750590 10.620960 13.245281 48 H 7.710691 7.101455 6.423343 7.945928 11.846171 41 42 43 44 45 41 H 0.000000 42 H 6.129687 0.000000 43 H 10.390227 7.451979 0.000000 44 H 5.497816 4.153381 9.283174 0.000000 45 H 11.556159 9.167892 2.260247 10.223901 0.000000 46 H 8.356550 8.027036 4.769040 7.687838 4.279918 47 H 13.081600 11.124440 4.703263 11.485207 2.451356 48 H 10.378790 10.227597 6.322883 9.316433 4.942526 46 47 48 46 H 0.000000 47 H 4.941840 0.000000 48 H 2.477648 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2479322933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2081003501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2258 1717. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000003486 -0.000002205 2 9 0.000000243 -0.000003826 -0.000001325 3 9 0.000000369 -0.000000417 -0.000001568 4 8 0.000000036 0.000001667 0.000000427 5 7 -0.000000581 -0.000001865 0.000002200 6 7 0.000000590 0.000000286 -0.000001196 7 7 -0.000001406 -0.000000194 0.000004240 8 7 -0.000001480 -0.000002112 0.000004774 9 7 -0.000000153 0.000005688 0.000001745 10 6 -0.000000079 -0.000000369 -0.000000127 11 6 0.000000456 -0.000000560 -0.000002180 12 6 -0.000000345 -0.000001885 0.000001425 13 6 0.000000126 -0.000000372 -0.000000830 14 6 0.000000902 0.000000951 -0.000003532 15 6 0.000000352 -0.000001159 -0.000001611 16 6 0.000000262 -0.000002083 -0.000001049 17 6 0.000000182 0.000001311 -0.000000314 18 6 0.000000266 -0.000000609 -0.000000925 19 6 0.000000283 -0.000002170 -0.000001407 20 6 0.000000261 0.000001311 -0.000000649 21 6 -0.000000830 -0.000003689 0.000003764 22 6 0.000000399 -0.000002488 -0.000001584 23 6 0.000000320 -0.000000352 -0.000001487 24 6 0.000000192 0.000000722 -0.000000376 25 6 -0.000000969 -0.000000989 0.000005039 26 6 0.000000059 0.000000129 -0.000000498 27 6 0.000000069 0.000002697 0.000000030 28 6 -0.000000181 0.000001324 0.000000319 29 6 0.000000004 0.000003904 0.000000719 30 6 0.000000083 0.000003363 0.000000577 31 6 -0.000000425 0.000004534 0.000001394 32 1 0.000000631 -0.000002063 -0.000002728 33 1 -0.000000540 -0.000001769 0.000001729 34 1 -0.000000355 -0.000003518 0.000000609 35 1 0.000000798 0.000002370 -0.000002793 36 1 0.000001011 0.000001361 -0.000003661 37 1 0.000001262 0.000000762 -0.000004828 38 1 -0.000000445 0.000001442 0.000001882 39 1 0.000000033 0.000002654 0.000000139 40 1 0.000000333 -0.000003530 -0.000001865 41 1 0.000000204 0.000002685 -0.000000506 42 1 -0.000001069 -0.000004684 0.000003031 43 1 0.000000170 -0.000003490 -0.000001450 44 1 -0.000001624 0.000000381 0.000006234 45 1 0.000000159 -0.000001373 -0.000000805 46 1 0.000000164 0.000003178 -0.000000008 47 1 -0.000000026 0.000000856 0.000000252 48 1 -0.000000061 0.000005473 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000080 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= 6.05D-11 DEPred=-1.09D-11 R=-5.56D+00 Trust test=-5.56D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00133 0.00239 0.00318 0.00378 0.00611 Eigenvalues --- 0.00760 0.00955 0.01408 0.01452 0.01592 Eigenvalues --- 0.01855 0.01927 0.01932 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02208 0.02222 0.02230 Eigenvalues --- 0.02240 0.02251 0.02255 0.02279 0.02290 Eigenvalues --- 0.02303 0.02316 0.02324 0.02332 0.02480 Eigenvalues --- 0.02516 0.02593 0.02717 0.03162 0.04119 Eigenvalues --- 0.04916 0.05191 0.05471 0.05581 0.05681 Eigenvalues --- 0.05794 0.06071 0.06310 0.06658 0.06883 Eigenvalues --- 0.07862 0.08263 0.08531 0.09211 0.13026 Eigenvalues --- 0.14657 0.15469 0.15727 0.15985 0.15994 Eigenvalues --- 0.16002 0.16003 0.16007 0.16013 0.16027 Eigenvalues --- 0.16041 0.16136 0.16226 0.16944 0.17298 Eigenvalues --- 0.18881 0.19051 0.20692 0.22112 0.22415 Eigenvalues --- 0.22571 0.22813 0.23555 0.23977 0.24224 Eigenvalues --- 0.24714 0.24903 0.24944 0.25093 0.25133 Eigenvalues --- 0.25397 0.25586 0.25919 0.26254 0.27802 Eigenvalues --- 0.28988 0.29571 0.30396 0.31973 0.32679 Eigenvalues --- 0.32955 0.33578 0.34042 0.34538 0.34968 Eigenvalues --- 0.35012 0.35037 0.35307 0.35674 0.35886 Eigenvalues --- 0.35939 0.35965 0.36045 0.36143 0.36152 Eigenvalues --- 0.36192 0.36258 0.36512 0.36619 0.36650 Eigenvalues --- 0.38667 0.40014 0.41765 0.42474 0.42938 Eigenvalues --- 0.44002 0.44459 0.45213 0.45975 0.46732 Eigenvalues --- 0.47215 0.47561 0.47962 0.48292 0.48374 Eigenvalues --- 0.48797 0.49158 0.50351 0.52789 0.53067 Eigenvalues --- 0.53848 0.54636 0.55976 0.57105 0.60938 Eigenvalues --- 0.65818 0.66410 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.14939476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28468 0.71532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55092 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87249 0.00000 -0.00000 -0.00000 -0.00001 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00001 3.02552 D9 0.01563 0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 -0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00002 1.96348 D14 -2.24634 0.00000 0.00001 0.00000 0.00002 -2.24633 D15 -0.17693 0.00000 0.00001 0.00000 0.00002 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00001 -0.00000 -0.00001 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00001 0.13165 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00001 -0.90841 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18635 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94663 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85143 0.00000 -0.00000 0.00000 -0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 -0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 -0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 -0.00001 -0.00000 -0.00001 1.85361 D64 -1.27815 -0.00000 -0.00001 -0.00000 -0.00001 -1.27816 D65 -2.27086 -0.00000 -0.00001 -0.00000 -0.00001 -2.27087 D66 0.88055 -0.00000 -0.00001 -0.00000 -0.00001 0.88054 D67 -0.17792 -0.00000 -0.00001 -0.00000 -0.00001 -0.17793 D68 2.97348 -0.00000 -0.00001 -0.00000 -0.00001 2.97347 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 0.00000 -0.00000 0.00000 -0.00000 -3.13614 D87 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03709 -0.00000 -0.00004 0.00000 -0.00004 -3.03713 D90 0.10470 -0.00000 -0.00004 0.00000 -0.00004 0.10466 D91 0.11007 -0.00000 -0.00004 0.00000 -0.00004 0.11003 D92 -3.03133 -0.00000 -0.00004 0.00000 -0.00004 -3.03137 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01226 D103 0.00366 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12953 D105 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.471821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589750 2.604820 2 9 0 -3.553209 -0.922558 1.742792 3 9 0 -6.929474 -0.949137 -1.488798 4 8 0 -0.781923 0.296155 -1.225504 5 7 0 -2.162948 1.985913 0.796579 6 7 0 1.557645 -1.052121 0.242969 7 7 0 -1.952302 2.722392 -0.314915 8 7 0 -3.769986 3.465095 0.788646 9 7 0 8.637546 0.813744 -1.740333 10 6 0 -1.499926 -0.193398 -0.121946 11 6 0 -0.867512 -1.557398 0.270768 12 6 0 -1.361997 0.809635 1.042946 13 6 0 -2.968105 -0.399167 -0.485151 14 6 0 -0.773084 -2.484161 -0.937942 15 6 0 0.486260 -1.378420 0.890784 16 6 0 -3.928669 -0.756596 0.453173 17 6 0 -3.409645 -0.235994 -1.795242 18 6 0 2.649076 -0.943742 1.072464 19 6 0 -5.261914 -0.947317 0.151724 20 6 0 -4.738706 -0.418110 -2.151149 21 6 0 -3.256386 2.432424 1.429519 22 6 0 2.388543 -1.197911 2.391561 23 6 0 -5.642529 -0.770698 -1.166576 24 6 0 3.943387 -0.573156 0.490925 25 6 0 -2.940951 3.596729 -0.270652 26 6 0 5.117477 -0.564261 1.250485 27 6 0 4.009594 -0.218036 -0.859893 28 6 0 6.324768 -0.207260 0.682285 29 6 0 5.212669 0.139767 -1.438523 30 6 0 6.379288 0.147889 -0.669325 31 6 0 7.625286 0.515464 -1.260749 32 1 0 -1.527384 -1.994835 1.021257 33 1 0 -0.315914 1.101863 1.117511 34 1 0 -1.683414 0.381073 1.987332 35 1 0 -0.090136 -2.060904 -1.669891 36 1 0 -1.751070 -2.613722 -1.398574 37 1 0 -0.399905 -3.460461 -0.633870 38 1 0 -1.005495 1.237528 -1.313794 39 1 0 -2.679809 0.034290 -2.543601 40 1 0 -5.973247 -1.219398 0.915833 41 1 0 -5.075241 -0.290706 -3.168993 42 1 0 -3.627171 1.983696 2.335872 43 1 0 3.062512 -1.175408 3.230309 44 1 0 -3.059307 4.354086 -1.027067 45 1 0 5.093039 -0.845738 2.293853 46 1 0 3.100931 -0.226590 -1.443240 47 1 0 7.228204 -0.204307 1.274646 48 1 0 5.256807 0.414330 -2.482545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945561 3.359665 6.046258 2.975119 0.000000 6 N 2.557852 5.327953 8.662611 3.073733 4.835178 7 N 5.860545 4.481375 6.295266 2.843517 1.349886 8 N 7.010934 4.495430 5.886812 4.798698 2.184174 9 N 9.332348 12.796929 15.668539 9.447715 11.156190 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549336 2.879529 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824839 14 C 3.953258 4.165817 6.368742 2.795161 4.992178 15 C 1.744967 4.153437 7.799988 2.981805 4.283213 16 C 5.204053 1.353377 3.579548 3.718635 3.279794 17 C 6.195075 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238440 9.915076 4.311584 5.640441 19 C 6.511872 2.334905 2.339247 4.849051 4.315468 20 C 7.345991 4.101542 2.349503 4.125909 4.593796 21 C 5.787726 3.382625 5.783002 4.211385 1.339997 22 C 1.711771 5.983406 10.096759 5.036590 5.778995 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608430 11.058019 5.101998 6.627940 25 C 6.977630 4.985255 6.169043 4.057947 2.083026 26 C 4.699344 8.692039 12.360454 6.455521 7.727484 27 C 4.960114 8.029091 10.981495 4.832876 6.760293 28 C 6.069808 9.960460 13.451354 7.375509 8.767234 29 C 6.275435 9.385623 12.190976 6.000413 7.924876 30 C 6.751811 10.277094 13.379019 7.184306 8.859854 31 C 8.175441 11.663958 14.630042 8.410143 10.109617 32 H 2.791834 2.402989 6.047846 3.294280 4.037422 33 H 3.250113 3.869022 7.398555 2.521120 2.072698 34 H 3.180981 2.292463 6.432270 3.337995 2.055081 35 H 4.379214 4.993507 6.931477 2.496352 5.172693 36 H 4.822949 3.996989 5.440115 3.071902 5.113216 37 H 3.908809 4.693912 7.047903 3.822058 5.900636 38 H 5.136300 4.527641 6.317093 0.971578 2.520606 39 H 6.388348 4.477896 4.487694 2.325495 3.902920 40 H 6.928408 2.574599 2.601858 5.816534 4.980624 41 H 8.294220 5.180873 2.587425 4.749119 5.421273 42 H 5.646102 2.967073 5.842501 4.860723 2.124471 43 H 2.444569 6.785603 11.052645 6.066254 6.574376 44 H 7.932438 5.979885 6.581456 4.657538 3.120479 45 H 4.431105 8.664132 12.603967 6.942980 7.931546 46 H 4.882442 7.410314 10.056500 3.923930 6.133546 47 H 6.770412 10.815447 14.444073 8.406148 9.655016 48 H 7.094786 9.861903 12.302522 6.169309 8.262887 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006187 2.252428 0.000000 9 N 7.585508 10.854475 12.937243 0.000000 10 C 3.196766 2.956977 4.400787 10.315127 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553929 2.418860 3.593681 10.379668 1.543397 13 C 4.630218 3.287091 4.147059 11.736173 1.526371 14 C 2.979529 5.374654 6.881582 10.003997 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498287 4.074229 4.237971 12.852516 2.558660 17 C 5.430869 3.614867 4.528176 12.092963 2.539440 18 C 1.375147 6.044671 7.792481 6.845608 4.382220 19 C 6.820975 4.963673 4.701159 14.137757 3.846536 20 C 6.765930 4.582418 4.965893 13.439135 3.828558 21 C 6.060103 2.197218 1.319436 12.415059 3.519536 22 C 2.308266 6.444899 7.889262 7.756889 4.737822 23 C 7.342242 5.152163 5.027052 14.379158 4.311112 24 C 2.445947 6.802144 8.711615 5.379324 5.490855 25 C 6.489451 1.320550 1.351569 11.998606 4.057552 26 C 3.731688 7.952002 9.769135 4.820246 6.768392 27 C 2.814970 6.669881 8.763846 4.822622 5.558775 28 C 4.861301 8.836694 10.742512 3.501495 7.865928 29 C 4.196095 7.698653 9.833930 3.503586 6.848599 30 C 5.051786 8.727489 10.776702 2.586532 7.905575 31 C 6.444747 9.873972 11.947911 1.159155 9.223278 32 H 3.318410 4.921193 5.907132 10.901389 2.133739 33 H 2.985748 2.712143 4.198051 9.402911 2.148450 34 H 3.949849 3.294605 3.911755 10.982026 2.193796 35 H 2.718797 5.308817 7.079715 9.189177 2.805569 36 H 4.010095 5.448754 6.768454 10.944754 2.747875 37 H 3.225051 6.382738 7.832262 10.058260 3.485085 38 H 3.773022 2.024605 4.126102 9.661768 1.926788 39 H 5.186645 3.566819 4.905383 11.372568 2.703401 40 H 7.562742 5.763718 5.178321 14.988801 4.705344 41 H 7.497760 5.193964 5.610047 13.831174 4.698599 42 H 6.362291 3.221417 2.146823 12.977192 3.912260 43 H 3.347241 7.273913 8.612724 7.729490 5.746112 44 H 7.221932 2.096436 2.142938 12.241696 4.891883 45 H 4.092399 8.317094 9.970063 5.620681 7.051867 46 H 2.430336 5.958589 8.112913 5.641335 4.786942 47 H 5.825665 9.765959 11.604348 3.480340 8.839165 48 H 4.823143 7.873819 10.074267 3.484222 7.182981 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868146 5.811503 20 C 4.706358 4.807470 2.431242 4.633205 6.121750 21 C 4.792505 2.524201 3.430303 5.995371 5.368442 22 C 3.902421 4.462686 6.132466 4.768220 2.429732 23 C 5.048331 5.069753 2.784765 5.167177 6.493390 24 C 4.915481 5.510349 6.982243 5.285708 3.572123 25 C 5.581874 3.462156 4.001741 6.490157 6.151976 26 C 6.145426 6.626783 8.271416 6.570688 4.715974 27 C 5.182513 5.790587 6.990102 5.292960 4.101858 28 C 7.329469 7.762121 9.367883 7.628167 5.958461 29 C 6.539927 7.059224 8.253753 6.554756 5.483567 30 C 7.503858 7.955959 9.365199 7.626026 6.284213 31 C 8.875242 9.282500 10.661053 8.923821 7.692957 32 H 1.090878 2.809426 2.625090 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194699 3.000953 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421654 2.686496 3.747832 3.732115 39 H 3.706557 3.898860 2.123257 3.543492 4.880035 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941631 2.860260 3.751076 6.231004 5.505671 43 H 4.934560 5.319891 7.125695 5.813687 3.485924 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334627 6.780304 8.538404 6.894950 4.845076 46 H 4.522987 5.212736 6.146618 4.512200 3.689293 47 H 8.269174 8.652937 10.348892 8.608942 6.854173 48 H 6.998266 7.509589 8.502973 6.866341 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188439 6.811790 4.132500 4.810821 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707614 1.466548 9.219144 9.076527 25 C 4.522272 4.151363 7.325861 5.119924 4.784049 26 C 9.083251 9.060685 2.503737 10.444413 10.427695 27 C 8.064130 7.477988 2.472177 9.355002 8.845345 28 C 10.270697 10.044788 3.768999 11.622408 11.422490 29 C 9.377955 8.637866 3.748474 10.650236 9.992443 30 C 10.408269 9.860946 4.259104 11.721398 11.230581 31 C 11.749448 11.073395 5.686460 13.046637 12.431117 32 H 2.760819 3.816948 4.306999 3.974933 4.781507 33 H 4.116698 4.454790 3.602458 5.440110 5.705746 34 H 2.947729 4.203393 4.621968 4.235533 5.205817 35 H 4.576347 3.790138 4.033837 5.595144 4.953745 36 H 3.408786 2.926056 5.315651 4.184059 3.783259 37 H 4.576541 4.561196 4.306011 5.529212 5.512099 38 H 3.955205 2.860593 4.879350 5.003837 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144235 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338361 4.694724 7.039700 4.004213 5.209370 43 H 7.534221 8.247877 2.209275 8.878388 9.507502 44 H 5.391286 4.667083 8.066018 5.860537 5.182451 45 H 9.208000 9.454529 2.733926 10.574691 10.798339 46 H 7.300175 6.520091 2.654665 8.544035 7.873863 47 H 11.200698 11.071993 4.642849 12.562486 12.449446 48 H 9.714035 8.717953 4.613319 10.928721 10.035590 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858194 2.533826 9.730166 0.000000 25 C 2.084630 7.647187 5.213024 8.084680 0.000000 26 C 8.895715 3.025003 11.030074 1.398391 9.195975 27 C 8.066028 3.762966 9.672795 1.398286 7.950453 28 C 9.966183 4.404189 12.122374 2.416914 10.061410 29 C 9.230755 4.943138 10.896707 2.417045 8.932862 30 C 10.122770 5.206366 12.067110 2.792794 9.945868 31 C 11.372030 6.610484 13.330341 4.220170 11.050785 32 H 4.770403 4.224607 4.818666 5.677302 5.910396 33 H 3.242548 3.771771 6.090678 4.619518 3.878424 34 H 2.644511 4.386049 5.191176 5.900058 4.125571 35 H 6.310426 4.835700 5.722502 4.811634 6.487976 36 H 5.977263 5.788441 4.312077 6.337268 6.423217 37 H 6.866088 4.695510 5.916393 5.335343 7.509513 38 H 3.744336 5.583952 5.055366 5.570191 3.224897 39 H 4.676448 7.180692 3.364805 7.310545 4.233847 40 H 4.580503 8.491041 2.155721 9.946749 5.813574 41 H 5.645350 9.351516 2.135856 9.737064 5.297898 42 H 1.077179 6.805479 4.890347 8.200895 3.141137 43 H 7.495850 1.076215 9.760846 2.939876 8.430396 44 H 3.125130 8.496514 5.740724 8.695961 1.076922 45 H 9.011455 2.729079 11.279744 2.155586 9.531904 46 H 7.465828 4.019535 8.764741 2.137951 7.245486 47 H 10.812167 5.065280 13.112441 3.397100 10.965743 48 H 9.583914 5.880745 11.042264 3.397311 9.067710 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111781 8.060187 7.485677 8.364496 33 H 5.684663 4.935816 6.782469 6.166374 6.994897 34 H 6.905701 6.393431 8.135125 7.703939 8.492312 35 H 6.155304 4.567279 7.079528 5.745975 6.908932 36 H 7.641645 6.262167 8.679873 7.488455 8.617483 37 H 6.510013 5.477964 7.585302 6.716405 7.679772 38 H 6.878427 5.241737 7.733337 6.315552 7.492508 39 H 8.692009 6.902655 9.568025 7.970165 9.251651 40 H 11.115096 10.188868 12.341805 11.511518 12.528660 41 H 11.112970 9.373977 12.033266 10.441308 11.732303 42 H 9.172732 8.566254 10.323552 9.787180 10.608045 43 H 2.918233 4.306190 4.251124 5.305738 5.287652 44 H 9.810054 8.420308 10.573014 9.292758 10.339591 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310394 3.326629 0.000000 34 H 9.860020 2.569549 1.773748 0.000000 35 H 8.144495 3.051610 4.221810 4.677293 0.000000 36 H 9.885689 2.507717 4.711255 4.520812 1.771418 37 H 8.978009 2.481677 4.887657 4.824467 1.768631 38 H 8.661096 4.021567 2.530844 3.477143 3.441561 39 H 10.395779 4.260710 4.486808 4.652142 3.443779 40 H 13.880467 4.514212 6.118361 4.702370 6.481134 41 H 12.868360 5.748872 6.554734 6.208338 5.498380 42 H 11.904167 4.686792 3.636819 2.543240 6.701906 43 H 6.621749 5.159313 4.589514 5.146983 5.893662 44 H 11.355622 6.844794 4.764700 5.173443 7.097978 45 H 4.571689 6.838854 5.868024 6.893427 6.637258 46 H 4.588435 5.533691 4.471808 5.918449 3.687680 47 H 2.665328 8.940387 7.657969 8.959214 8.104032 48 H 2.666965 8.006620 6.669957 8.255155 5.947856 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030777 4.588935 2.400736 0.000000 40 H 5.012724 6.203716 5.973800 4.938234 0.000000 41 H 4.425030 6.191362 4.726530 2.496964 4.284237 42 H 6.213058 6.990956 4.555218 5.339188 4.216680 43 H 6.831243 5.669363 6.558949 8.232597 9.327576 44 H 7.099285 8.264029 3.743432 4.593967 6.582525 45 H 7.975062 6.751354 7.385610 9.197422 11.158013 46 H 5.407616 4.834134 4.361552 5.890315 9.428234 47 H 9.673611 8.510759 8.750583 10.620953 13.245280 48 H 7.710670 7.101408 6.423400 7.945945 11.846188 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.390225 7.451967 0.000000 44 H 5.497811 4.153381 9.283168 0.000000 45 H 11.556152 9.167853 2.260238 10.223865 0.000000 46 H 8.356561 8.027105 4.769045 7.687934 4.279918 47 H 13.081595 11.124420 4.703259 11.485194 2.451355 48 H 10.378801 10.227664 6.322887 9.316536 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472322812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074003503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2390 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 -0.000003466 -0.000002069 2 9 0.000000195 -0.000003801 -0.000001411 3 9 0.000000349 -0.000000419 -0.000001589 4 8 -0.000000098 0.000001505 0.000000540 5 7 -0.000000759 -0.000001944 0.000002812 6 7 0.000000353 0.000000234 -0.000001235 7 7 -0.000001069 -0.000000339 0.000004087 8 7 -0.000001436 -0.000002392 0.000004848 9 7 -0.000000200 0.000005686 0.000001761 10 6 0.000000022 -0.000000367 -0.000000203 11 6 0.000000503 -0.000000702 -0.000002104 12 6 -0.000000420 -0.000001914 0.000001242 13 6 0.000000075 -0.000000429 -0.000000557 14 6 0.000000920 0.000001052 -0.000003438 15 6 0.000000423 -0.000001113 -0.000001835 16 6 0.000000265 -0.000002087 -0.000001144 17 6 0.000000175 0.000001319 -0.000000320 18 6 0.000000259 -0.000000561 -0.000001045 19 6 0.000000332 -0.000002150 -0.000001471 20 6 0.000000234 0.000001349 -0.000000720 21 6 -0.000000866 -0.000003352 0.000003446 22 6 0.000000290 -0.000002554 -0.000001485 23 6 0.000000321 -0.000000403 -0.000001219 24 6 0.000000108 0.000000742 -0.000000477 25 6 -0.000001329 -0.000000697 0.000005153 26 6 0.000000129 0.000000094 -0.000000404 27 6 0.000000117 0.000002712 0.000000056 28 6 0.000000029 0.000001377 0.000000090 29 6 0.000000055 0.000003974 0.000000681 30 6 -0.000000030 0.000003304 0.000000710 31 6 -0.000000349 0.000004552 0.000001381 32 1 0.000000650 -0.000002022 -0.000002797 33 1 -0.000000530 -0.000001736 0.000001718 34 1 -0.000000281 -0.000003475 0.000000612 35 1 0.000000812 0.000002364 -0.000002813 36 1 0.000000997 0.000001360 -0.000003689 37 1 0.000001267 0.000000758 -0.000004833 38 1 -0.000000409 0.000001482 0.000001874 39 1 0.000000077 0.000002658 0.000000060 40 1 0.000000353 -0.000003511 -0.000001910 41 1 0.000000231 0.000002679 -0.000000539 42 1 -0.000000925 -0.000004700 0.000002859 43 1 0.000000217 -0.000003510 -0.000001372 44 1 -0.000001592 0.000000352 0.000006238 45 1 0.000000145 -0.000001425 -0.000000774 46 1 0.000000124 0.000003207 -0.000000000 47 1 -0.000000065 0.000000822 0.000000236 48 1 -0.000000068 0.000005485 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000023 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= -8.96D-11 DEPred=-3.47D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00234 0.00357 0.00370 0.00606 Eigenvalues --- 0.00764 0.00970 0.01408 0.01450 0.01589 Eigenvalues --- 0.01857 0.01929 0.01934 0.02106 0.02121 Eigenvalues --- 0.02180 0.02188 0.02208 0.02222 0.02229 Eigenvalues --- 0.02240 0.02252 0.02255 0.02279 0.02288 Eigenvalues --- 0.02303 0.02316 0.02324 0.02332 0.02478 Eigenvalues --- 0.02517 0.02594 0.02708 0.03149 0.04093 Eigenvalues --- 0.04910 0.05224 0.05467 0.05582 0.05681 Eigenvalues --- 0.05795 0.06076 0.06329 0.06587 0.06897 Eigenvalues --- 0.07848 0.08201 0.08540 0.09244 0.12957 Eigenvalues --- 0.14781 0.15361 0.15718 0.15986 0.15996 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16026 Eigenvalues --- 0.16041 0.16138 0.16219 0.16937 0.17315 Eigenvalues --- 0.18849 0.19147 0.20751 0.22099 0.22376 Eigenvalues --- 0.22492 0.22814 0.23565 0.23937 0.24229 Eigenvalues --- 0.24715 0.24920 0.24952 0.25088 0.25134 Eigenvalues --- 0.25393 0.25610 0.25919 0.26217 0.27940 Eigenvalues --- 0.28970 0.29554 0.30410 0.31981 0.32678 Eigenvalues --- 0.33030 0.33603 0.34009 0.34544 0.34969 Eigenvalues --- 0.35011 0.35037 0.35307 0.35677 0.35885 Eigenvalues --- 0.35939 0.35962 0.36044 0.36138 0.36144 Eigenvalues --- 0.36188 0.36266 0.36512 0.36597 0.36652 Eigenvalues --- 0.38659 0.40233 0.41767 0.42504 0.42931 Eigenvalues --- 0.43916 0.44424 0.45236 0.45984 0.46687 Eigenvalues --- 0.47233 0.47581 0.48008 0.48290 0.48345 Eigenvalues --- 0.48816 0.49164 0.50354 0.52804 0.53034 Eigenvalues --- 0.53955 0.54658 0.55962 0.56858 0.60796 Eigenvalues --- 0.65919 0.66337 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.00129696D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97864 0.02136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 0.00000 0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 -0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 -0.00000 -0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 -0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89617 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00000 0.00000 1.85361 D64 -1.27816 0.00000 0.00000 0.00000 0.00000 -1.27816 D65 -2.27087 0.00000 0.00000 0.00000 0.00000 -2.27087 D66 0.88054 0.00000 0.00000 0.00000 0.00000 0.88054 D67 -0.17793 0.00000 0.00000 0.00000 0.00000 -0.17793 D68 2.97347 0.00000 0.00000 0.00000 0.00000 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 0.00000 0.00000 -0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03713 0.00000 0.00000 -0.00000 0.00000 -3.03713 D90 0.10466 0.00000 0.00000 -0.00000 0.00000 0.10466 D91 0.11003 0.00000 0.00000 -0.00000 0.00000 0.11003 D92 -3.03137 0.00000 0.00000 -0.00000 0.00000 -3.03137 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 -0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12953 0.00000 0.00000 -0.00000 -0.00000 -3.12953 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 -0.00000 0.00000 0.00000 3.13107 D112 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.209281D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589753 2.604820 2 9 0 -3.553209 -0.922558 1.742792 3 9 0 -6.929475 -0.949136 -1.488797 4 8 0 -0.781923 0.296153 -1.225504 5 7 0 -2.162947 1.985913 0.796578 6 7 0 1.557645 -1.052121 0.242970 7 7 0 -1.952299 2.722392 -0.314916 8 7 0 -3.769984 3.465096 0.788643 9 7 0 8.637544 0.813748 -1.740332 10 6 0 -1.499926 -0.193399 -0.121946 11 6 0 -0.867512 -1.557399 0.270769 12 6 0 -1.361997 0.809635 1.042946 13 6 0 -2.968105 -0.399168 -0.485150 14 6 0 -0.773085 -2.484162 -0.937942 15 6 0 0.486260 -1.378421 0.890784 16 6 0 -3.928669 -0.756596 0.453173 17 6 0 -3.409645 -0.235994 -1.795241 18 6 0 2.649076 -0.943743 1.072464 19 6 0 -5.261914 -0.947317 0.151724 20 6 0 -4.738706 -0.418110 -2.151149 21 6 0 -3.256385 2.432425 1.429517 22 6 0 2.388543 -1.197913 2.391561 23 6 0 -5.642529 -0.770698 -1.166575 24 6 0 3.943387 -0.573156 0.490925 25 6 0 -2.940948 3.596729 -0.270654 26 6 0 5.117476 -0.564261 1.250485 27 6 0 4.009593 -0.218034 -0.859892 28 6 0 6.324767 -0.207259 0.682285 29 6 0 5.212668 0.139770 -1.438522 30 6 0 6.379287 0.147891 -0.669325 31 6 0 7.625284 0.515467 -1.260749 32 1 0 -1.527385 -1.994835 1.021258 33 1 0 -0.315914 1.101861 1.117511 34 1 0 -1.683414 0.381073 1.987332 35 1 0 -0.090136 -2.060905 -1.669890 36 1 0 -1.751071 -2.613722 -1.398574 37 1 0 -0.399906 -3.460462 -0.633870 38 1 0 -1.005494 1.237527 -1.313794 39 1 0 -2.679809 0.034290 -2.543601 40 1 0 -5.973247 -1.219397 0.915834 41 1 0 -5.075241 -0.290706 -3.168992 42 1 0 -3.627171 1.983697 2.335869 43 1 0 3.062512 -1.175411 3.230309 44 1 0 -3.059302 4.354086 -1.027069 45 1 0 5.093039 -0.845739 2.293852 46 1 0 3.100930 -0.226588 -1.443239 47 1 0 7.228203 -0.204307 1.274645 48 1 0 5.256806 0.414334 -2.482544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945562 3.359666 6.046259 2.975119 0.000000 6 N 2.557852 5.327953 8.662611 3.073733 4.835177 7 N 5.860546 4.481376 6.295267 2.843516 1.349886 8 N 7.010936 4.495431 5.886812 4.798697 2.184174 9 N 9.332348 12.796928 15.668538 9.447714 11.156185 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549337 2.879529 6.363946 2.397084 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824840 14 C 3.953257 4.165817 6.368743 2.795160 4.992178 15 C 1.744967 4.153437 7.799988 2.981805 4.283213 16 C 5.204054 1.353377 3.579548 3.718635 3.279795 17 C 6.195075 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238439 9.915076 4.311583 5.640440 19 C 6.511873 2.334905 2.339247 4.849051 4.315469 20 C 7.345991 4.101542 2.349503 4.125909 4.593796 21 C 5.787728 3.382626 5.783001 4.211384 1.339997 22 C 1.711771 5.983405 10.096759 5.036591 5.778995 23 C 7.455130 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608429 11.058019 5.101997 6.627938 25 C 6.977631 4.985257 6.169045 4.057946 2.083026 26 C 4.699344 8.692038 12.360454 6.455520 7.727482 27 C 4.960114 8.029090 10.981495 4.832875 6.760290 28 C 6.069808 9.960459 13.451354 7.375509 8.767232 29 C 6.275434 9.385622 12.190975 6.000412 7.924872 30 C 6.751811 10.277093 13.379019 7.184305 8.859850 31 C 8.175440 11.663957 14.630041 8.410141 10.109613 32 H 2.791834 2.402989 6.047846 3.294280 4.037422 33 H 3.250114 3.869022 7.398555 2.521120 2.072697 34 H 3.180983 2.292463 6.432269 3.337995 2.055081 35 H 4.379213 4.993507 6.931477 2.496352 5.172692 36 H 4.822948 3.996989 5.440116 3.071901 5.113216 37 H 3.908808 4.693911 7.047903 3.822058 5.900636 38 H 5.136301 4.527642 6.317093 0.971578 2.520605 39 H 6.388348 4.477896 4.487694 2.325495 3.902919 40 H 6.928408 2.574599 2.601858 5.816534 4.980625 41 H 8.294220 5.180873 2.587425 4.749119 5.421273 42 H 5.646104 2.967074 5.842499 4.860722 2.124471 43 H 2.444569 6.785603 11.052645 6.066255 6.574377 44 H 7.932439 5.979887 6.581458 4.657537 3.120479 45 H 4.431105 8.664131 12.603967 6.942979 7.931546 46 H 4.882442 7.410313 10.056499 3.923928 6.133542 47 H 6.770412 10.815447 14.444072 8.406148 9.655014 48 H 7.094785 9.861901 12.302521 6.169307 8.262882 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006186 2.252428 0.000000 9 N 7.585507 10.854469 12.937237 0.000000 10 C 3.196765 2.956977 4.400786 10.315126 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553928 2.418860 3.593681 10.379666 1.543397 13 C 4.630218 3.287092 4.147058 11.736172 1.526371 14 C 2.979529 5.374654 6.881582 10.003998 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524844 16 C 5.498287 4.074230 4.237972 12.852515 2.558660 17 C 5.430869 3.614867 4.528175 12.092962 2.539440 18 C 1.375147 6.044669 7.792480 6.845608 4.382220 19 C 6.820974 4.963674 4.701160 14.137756 3.846536 20 C 6.765930 4.582419 4.965892 13.439134 3.828558 21 C 6.060102 2.197217 1.319437 12.415055 3.519536 22 C 2.308266 6.444899 7.889263 7.756889 4.737823 23 C 7.342242 5.152164 5.027052 14.379157 4.311112 24 C 2.445946 6.802141 8.711613 5.379324 5.490855 25 C 6.489449 1.320550 1.351569 11.998600 4.057552 26 C 3.731688 7.951999 9.769133 4.820246 6.768391 27 C 2.814970 6.669877 8.763842 4.822622 5.558774 28 C 4.861301 8.836690 10.742510 3.501494 7.865927 29 C 4.196095 7.698648 9.833925 3.503585 6.848598 30 C 5.051786 8.727484 10.776698 2.586532 7.905574 31 C 6.444746 9.873967 11.947906 1.159155 9.223277 32 H 3.318410 4.921193 5.907132 10.901389 2.133739 33 H 2.985747 2.712143 4.198051 9.402908 2.148450 34 H 3.949849 3.294604 3.911755 10.982024 2.193796 35 H 2.718798 5.308817 7.079714 9.189178 2.805569 36 H 4.010095 5.448754 6.768454 10.944755 2.747875 37 H 3.225052 6.382738 7.832262 10.058261 3.485085 38 H 3.773020 2.024604 4.126101 9.661765 1.926789 39 H 5.186644 3.566819 4.905381 11.372567 2.703401 40 H 7.562742 5.763720 5.178322 14.988799 4.705344 41 H 7.497760 5.193965 5.610046 13.831173 4.698599 42 H 6.362290 3.221417 2.146823 12.977189 3.912259 43 H 3.347241 7.273913 8.612725 7.729489 5.746112 44 H 7.221930 2.096436 2.142938 12.241688 4.891883 45 H 4.092399 8.317092 9.970062 5.620681 7.051867 46 H 2.430336 5.958584 8.112909 5.641335 4.786940 47 H 5.825665 9.765955 11.604345 3.480340 8.839164 48 H 4.823143 7.873813 10.074261 3.484221 7.182979 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792505 2.524201 3.430302 5.995370 5.368442 22 C 3.902421 4.462686 6.132467 4.768220 2.429732 23 C 5.048331 5.069753 2.784765 5.167177 6.493390 24 C 4.915481 5.510348 6.982243 5.285708 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626782 8.271415 6.570688 4.715973 27 C 5.182513 5.790585 6.990101 5.292961 4.101858 28 C 7.329469 7.762119 9.367882 7.628167 5.958461 29 C 6.539927 7.059222 8.253752 6.554757 5.483567 30 C 7.503858 7.955957 9.365198 7.626026 6.284213 31 C 8.875242 9.282498 10.661051 8.923821 7.692956 32 H 1.090878 2.809426 2.625090 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714767 1.085744 2.893506 4.194699 3.000953 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421654 2.686496 3.747832 3.732114 39 H 3.706558 3.898860 2.123257 3.543492 4.880036 40 H 5.157410 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941631 2.860260 3.751075 6.231004 5.505672 43 H 4.934560 5.319891 7.125695 5.813686 3.485924 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334627 6.780304 8.538403 6.894950 4.845076 46 H 4.522987 5.212733 6.146617 4.512201 3.689293 47 H 8.269174 8.652936 10.348891 8.608943 6.854173 48 H 6.998266 7.509586 8.502971 6.866342 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740381 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188438 6.811789 4.132500 4.810820 22 C 6.622633 7.216203 1.368392 7.975535 8.487756 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707614 1.466548 9.219144 9.076527 25 C 4.522273 4.151363 7.325860 5.119926 4.784049 26 C 9.083250 9.060685 2.503737 10.444412 10.427694 27 C 8.064129 7.477987 2.472177 9.355001 8.845344 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377954 8.637866 3.748474 10.650235 9.992443 30 C 10.408268 9.860945 4.259104 11.721397 11.230580 31 C 11.749447 11.073393 5.686460 13.046635 12.431116 32 H 2.760819 3.816948 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602456 5.440109 5.705746 34 H 2.947728 4.203392 4.621968 4.235533 5.205817 35 H 4.576347 3.790139 4.033837 5.595144 4.953745 36 H 3.408786 2.926057 5.315651 4.184059 3.783259 37 H 4.576541 4.561196 4.306012 5.529212 5.512099 38 H 3.955205 2.860594 4.879349 5.003838 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144235 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338360 4.694723 7.039700 4.004212 5.209368 43 H 7.534221 8.247877 2.209274 8.878388 9.507502 44 H 5.391288 4.667083 8.066016 5.860540 5.182452 45 H 9.208000 9.454529 2.733926 10.574691 10.798339 46 H 7.300174 6.520090 2.654665 8.544034 7.873863 47 H 11.200697 11.071992 4.642849 12.562485 12.449446 48 H 9.714034 8.717951 4.613318 10.928720 10.035589 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858192 2.533826 9.730165 0.000000 25 C 2.084630 7.647186 5.213026 8.084677 0.000000 26 C 8.895714 3.025003 11.030073 1.398391 9.195972 27 C 8.066025 3.762966 9.672794 1.398286 7.950448 28 C 9.966181 4.404189 12.122373 2.416914 10.061406 29 C 9.230751 4.943138 10.896706 2.417045 8.932857 30 C 10.122767 5.206366 12.067109 2.792794 9.945863 31 C 11.372026 6.610484 13.330340 4.220170 11.050779 32 H 4.770404 4.224607 4.818666 5.677302 5.910397 33 H 3.242548 3.771771 6.090678 4.619517 3.878423 34 H 2.644511 4.386050 5.191175 5.900057 4.125571 35 H 6.310425 4.835700 5.722502 4.811635 6.487975 36 H 5.977263 5.788440 4.312078 6.337268 6.423217 37 H 6.866088 4.695509 5.916393 5.335343 7.509512 38 H 3.744335 5.583952 5.055367 5.570189 3.224896 39 H 4.676447 7.180693 3.364805 7.310545 4.233846 40 H 4.580504 8.491041 2.155721 9.946748 5.813576 41 H 5.645348 9.351516 2.135856 9.737064 5.297898 42 H 1.077179 6.805481 4.890345 8.200894 3.141137 43 H 7.495851 1.076215 9.760847 2.939876 8.430397 44 H 3.125130 8.496514 5.740726 8.695957 1.076922 45 H 9.011455 2.729079 11.279744 2.155586 9.531902 46 H 7.465824 4.019534 8.764741 2.137951 7.245481 47 H 10.812165 5.065280 13.112441 3.397100 10.965740 48 H 9.583909 5.880745 11.042263 3.397311 9.067704 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111781 8.060187 7.485677 8.364496 33 H 5.684661 4.935813 6.782468 6.166371 6.994895 34 H 6.905701 6.393429 8.135125 7.703937 8.492311 35 H 6.155304 4.567280 7.079528 5.745975 6.908932 36 H 7.641645 6.262168 8.679873 7.488456 8.617484 37 H 6.510014 5.477965 7.585303 6.716407 7.679773 38 H 6.878425 5.241735 7.733335 6.315549 7.492506 39 H 8.692009 6.902655 9.568024 7.970164 9.251651 40 H 11.115095 10.188868 12.341804 11.511517 12.528659 41 H 11.112970 9.373976 12.033266 10.441307 11.732302 42 H 9.172732 8.566252 10.323551 9.787178 10.608043 43 H 2.918233 4.306190 4.251124 5.305738 5.287652 44 H 9.810051 8.420303 10.573009 9.292752 10.339585 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310391 3.326628 0.000000 34 H 9.860018 2.569550 1.773748 0.000000 35 H 8.144496 3.051610 4.221809 4.677293 0.000000 36 H 9.885690 2.507717 4.711255 4.520812 1.771418 37 H 8.978010 2.481677 4.887657 4.824468 1.768631 38 H 8.661093 4.021567 2.530844 3.477143 3.441561 39 H 10.395778 4.260710 4.486808 4.652141 3.443780 40 H 13.880466 4.514212 6.118361 4.702370 6.481134 41 H 12.868359 5.748873 6.554735 6.208338 5.498380 42 H 11.904164 4.686793 3.636820 2.543241 6.701905 43 H 6.621749 5.159313 4.589515 5.146984 5.893661 44 H 11.355615 6.844795 4.764700 5.173443 7.097977 45 H 4.571689 6.838854 5.868024 6.893427 6.637258 46 H 4.588435 5.533691 4.471805 5.918447 3.687681 47 H 2.665328 8.940386 7.657967 8.959214 8.104032 48 H 2.666965 8.006620 6.669954 8.255153 5.947857 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030777 4.588935 2.400736 0.000000 40 H 5.012724 6.203716 5.973800 4.938234 0.000000 41 H 4.425031 6.191362 4.726531 2.496964 4.284237 42 H 6.213058 6.990956 4.555217 5.339186 4.216679 43 H 6.831243 5.669363 6.558949 8.232598 9.327576 44 H 7.099284 8.264028 3.743431 4.593966 6.582527 45 H 7.975062 6.751354 7.385609 9.197422 11.158013 46 H 5.407616 4.834136 4.361549 5.890314 9.428233 47 H 9.673611 8.510759 8.750581 10.620953 13.245280 48 H 7.710671 7.101410 6.423397 7.945944 11.846187 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390225 7.451969 0.000000 44 H 5.497812 4.153381 9.283168 0.000000 45 H 11.556152 9.167854 2.260238 10.223863 0.000000 46 H 8.356561 8.027102 4.769045 7.687928 4.279918 47 H 13.081594 11.124419 4.703259 11.485190 2.451355 48 H 10.378800 10.227661 6.322887 9.316528 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473197716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074878402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2806 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3414 453. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000003427 -0.000002092 2 9 0.000000238 -0.000003835 -0.000001189 3 9 0.000000435 -0.000000424 -0.000001557 4 8 -0.000000117 0.000001504 0.000000556 5 7 -0.000000685 -0.000001763 0.000002541 6 7 0.000000418 0.000000178 -0.000001364 7 7 -0.000001252 -0.000000099 0.000003927 8 7 -0.000001499 -0.000002420 0.000005022 9 7 -0.000000112 0.000005622 0.000001714 10 6 0.000000068 -0.000000353 -0.000000224 11 6 0.000000522 -0.000000708 -0.000002191 12 6 -0.000000352 -0.000002055 0.000001275 13 6 0.000000241 -0.000000347 -0.000000713 14 6 0.000000921 0.000001057 -0.000003477 15 6 0.000000311 -0.000001107 -0.000001704 16 6 0.000000237 -0.000002084 -0.000001173 17 6 0.000000066 0.000001332 -0.000000424 18 6 0.000000339 -0.000000571 -0.000000924 19 6 0.000000146 -0.000002189 -0.000001508 20 6 0.000000303 0.000001339 -0.000000632 21 6 -0.000001113 -0.000003326 0.000003708 22 6 0.000000250 -0.000002510 -0.000001479 23 6 0.000000299 -0.000000377 -0.000001377 24 6 0.000000199 0.000000749 -0.000000400 25 6 -0.000000946 -0.000001010 0.000005042 26 6 0.000000052 0.000000124 -0.000000397 27 6 0.000000084 0.000002681 0.000000070 28 6 -0.000000040 0.000001376 0.000000124 29 6 0.000000117 0.000003954 0.000000648 30 6 0.000000138 0.000003354 0.000000615 31 6 -0.000000568 0.000004549 0.000001490 32 1 0.000000623 -0.000002042 -0.000002762 33 1 -0.000000520 -0.000001714 0.000001720 34 1 -0.000000293 -0.000003500 0.000000653 35 1 0.000000800 0.000002363 -0.000002797 36 1 0.000001001 0.000001362 -0.000003679 37 1 0.000001270 0.000000759 -0.000004822 38 1 -0.000000425 0.000001492 0.000001901 39 1 0.000000046 0.000002650 0.000000111 40 1 0.000000351 -0.000003523 -0.000001883 41 1 0.000000243 0.000002671 -0.000000492 42 1 -0.000000920 -0.000004703 0.000002871 43 1 0.000000182 -0.000003502 -0.000001413 44 1 -0.000001632 0.000000370 0.000006247 45 1 0.000000146 -0.000001384 -0.000000826 46 1 0.000000113 0.000003195 -0.000000023 47 1 -0.000000059 0.000000836 0.000000249 48 1 -0.000000076 0.000005456 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000075 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 Trust test= 0.00D+00 RLast= 4.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00133 0.00230 0.00341 0.00414 0.00609 Eigenvalues --- 0.00759 0.00951 0.01400 0.01449 0.01592 Eigenvalues --- 0.01848 0.01922 0.01935 0.02100 0.02122 Eigenvalues --- 0.02180 0.02188 0.02208 0.02225 0.02230 Eigenvalues --- 0.02242 0.02252 0.02255 0.02278 0.02293 Eigenvalues --- 0.02300 0.02316 0.02324 0.02332 0.02480 Eigenvalues --- 0.02515 0.02589 0.02730 0.03157 0.04137 Eigenvalues --- 0.04911 0.05201 0.05470 0.05576 0.05681 Eigenvalues --- 0.05795 0.06068 0.06295 0.06627 0.06875 Eigenvalues --- 0.07861 0.08254 0.08563 0.09223 0.13091 Eigenvalues --- 0.14608 0.15438 0.15726 0.15986 0.15995 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16041 0.16136 0.16233 0.16928 0.17307 Eigenvalues --- 0.18898 0.19146 0.20815 0.22112 0.22416 Eigenvalues --- 0.22556 0.22824 0.23559 0.23999 0.24247 Eigenvalues --- 0.24708 0.24913 0.24950 0.25093 0.25137 Eigenvalues --- 0.25389 0.25576 0.25925 0.26286 0.27813 Eigenvalues --- 0.28976 0.29577 0.30412 0.31929 0.32667 Eigenvalues --- 0.32936 0.33589 0.34029 0.34518 0.34970 Eigenvalues --- 0.35012 0.35039 0.35319 0.35677 0.35884 Eigenvalues --- 0.35939 0.35965 0.36047 0.36144 0.36168 Eigenvalues --- 0.36187 0.36265 0.36503 0.36600 0.36661 Eigenvalues --- 0.38666 0.40030 0.41792 0.42550 0.42935 Eigenvalues --- 0.43998 0.44377 0.45157 0.46033 0.46646 Eigenvalues --- 0.47224 0.47637 0.47994 0.48265 0.48355 Eigenvalues --- 0.48810 0.49158 0.50360 0.52818 0.53054 Eigenvalues --- 0.53853 0.54630 0.55897 0.57018 0.60940 Eigenvalues --- 0.65795 0.66344 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.02647060D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32667461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62589 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12435 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00002 0.00002 -2.87248 D6 -0.79569 -0.00000 0.00000 0.00002 0.00002 -0.79567 D7 1.32850 0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00002 -0.00002 -0.90843 D31 1.24179 0.00000 0.00000 -0.00002 -0.00002 1.24177 D32 -2.99093 -0.00000 0.00000 -0.00002 -0.00002 -2.99095 D33 -2.96975 -0.00000 0.00000 -0.00002 -0.00002 -2.96977 D34 -0.81955 0.00000 0.00000 -0.00002 -0.00002 -0.81957 D35 1.23092 -0.00000 0.00000 -0.00002 -0.00002 1.23090 D36 1.18634 -0.00000 0.00000 -0.00002 -0.00002 1.18633 D37 -2.94664 0.00000 0.00000 -0.00002 -0.00002 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00002 -0.00002 -0.89619 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 0.00000 0.00000 -0.00002 -0.00002 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 0.00000 0.00000 -0.00002 -0.00002 2.21342 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00006 -0.00006 1.85355 D64 -1.27816 -0.00000 0.00000 -0.00006 -0.00006 -1.27823 D65 -2.27087 -0.00000 0.00000 -0.00006 -0.00006 -2.27093 D66 0.88054 -0.00000 0.00000 -0.00006 -0.00006 0.88047 D67 -0.17793 -0.00000 0.00000 -0.00006 -0.00006 -0.17800 D68 2.97347 -0.00000 0.00000 -0.00006 -0.00006 2.97341 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00001 0.00001 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00618 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00002 -0.00002 -3.13616 D87 3.14023 0.00000 0.00000 0.00002 0.00002 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 0.00000 -0.00010 -0.00010 -3.03723 D90 0.10466 -0.00000 0.00000 -0.00011 -0.00011 0.10456 D91 0.11003 -0.00000 0.00000 -0.00012 -0.00012 0.10991 D92 -3.03137 -0.00000 0.00000 -0.00012 -0.00012 -3.03149 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00002 -0.00002 0.01224 D103 0.00365 -0.00000 0.00000 -0.00001 -0.00001 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00001 0.00001 3.13867 D106 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00071 D107 -0.00274 0.00000 0.00000 0.00001 0.00001 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00001 0.00001 3.13734 D120 -0.00244 0.00000 0.00000 0.00001 0.00001 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000724 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-6.960019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735932 -1.589637 2.604819 2 9 0 -3.553222 -0.922644 1.742762 3 9 0 -6.929451 -0.949185 -1.488868 4 8 0 -0.781931 0.296244 -1.225458 5 7 0 -2.163033 1.985911 0.796650 6 7 0 1.557668 -1.052091 0.242955 7 7 0 -1.952381 2.722432 -0.314816 8 7 0 -3.770111 3.465050 0.788729 9 7 0 8.637629 0.813516 -1.740384 10 6 0 -1.499938 -0.193358 -0.121925 11 6 0 -0.867493 -1.557354 0.270757 12 6 0 -1.362055 0.809647 1.042997 13 6 0 -2.968106 -0.399153 -0.485154 14 6 0 -0.773050 -2.484085 -0.937976 15 6 0 0.486277 -1.378362 0.890773 16 6 0 -3.928671 -0.756644 0.453144 17 6 0 -3.409637 -0.235935 -1.795243 18 6 0 2.649096 -0.943691 1.072453 19 6 0 -5.261908 -0.947389 0.151673 20 6 0 -4.738689 -0.418071 -2.151172 21 6 0 -3.256497 2.432372 1.429580 22 6 0 2.388552 -1.197814 2.391556 23 6 0 -5.642513 -0.770725 -1.166623 24 6 0 3.943416 -0.573149 0.490909 25 6 0 -2.941055 3.596739 -0.270547 26 6 0 5.117480 -0.564122 1.250507 27 6 0 4.009663 -0.218211 -0.859955 28 6 0 6.324785 -0.207179 0.682298 29 6 0 5.212751 0.139533 -1.438595 30 6 0 6.379344 0.147780 -0.669360 31 6 0 7.625356 0.515292 -1.260793 32 1 0 -1.527353 -1.994822 1.021237 33 1 0 -0.315982 1.101903 1.117589 34 1 0 -1.683475 0.381051 1.987367 35 1 0 -0.090113 -2.060798 -1.669917 36 1 0 -1.751034 -2.613657 -1.398607 37 1 0 -0.399847 -3.460385 -0.633928 38 1 0 -1.005512 1.237618 -1.313718 39 1 0 -2.679801 0.034398 -2.543585 40 1 0 -5.973241 -1.219519 0.915765 41 1 0 -5.075216 -0.290633 -3.169014 42 1 0 -3.627289 1.983603 2.335910 43 1 0 3.062516 -1.175301 3.230307 44 1 0 -3.059415 4.354118 -1.026939 45 1 0 5.093013 -0.845445 2.293916 46 1 0 3.101022 -0.226861 -1.443333 47 1 0 7.228198 -0.204125 1.274691 48 1 0 5.256919 0.413951 -2.482653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531167 4.239820 6.277936 0.000000 5 N 4.945505 3.359680 6.046248 2.975120 0.000000 6 N 2.557852 5.327981 8.662620 3.073755 4.835250 7 N 5.860480 4.481394 6.295267 2.843521 1.349886 8 N 7.010882 4.495451 5.886794 4.798698 2.184174 9 N 9.332350 12.797008 15.668578 9.447795 11.156404 10 C 3.792603 2.867908 5.649728 1.404645 2.456153 11 C 2.831936 3.127747 6.341410 2.383653 3.809161 12 C 3.549282 2.879535 6.363940 2.397084 1.444247 13 C 4.968409 2.362206 4.123375 2.410599 2.824835 14 C 3.953284 4.165791 6.368727 2.795166 4.992178 15 C 1.744969 4.153447 7.799994 2.981793 4.283227 16 C 5.204046 1.353378 3.579548 3.718635 3.279799 17 C 6.195062 3.606892 3.604398 2.740932 3.634354 18 C 2.534874 6.238470 9.915087 4.311586 5.640498 19 C 6.511873 2.334906 2.339247 4.849052 4.315469 20 C 7.345985 4.101542 2.349503 4.125909 4.593777 21 C 5.787679 3.382641 5.782979 4.211382 1.339997 22 C 1.711770 5.983421 10.096766 5.036563 5.778993 23 C 7.455130 3.585072 1.338618 4.976660 4.853892 24 C 3.973641 7.608474 11.058036 5.102026 6.628046 25 C 6.977568 4.985277 6.169038 4.057948 2.083025 26 C 4.699341 8.692062 12.360461 6.455516 7.727517 27 C 4.960119 8.029172 10.981533 4.832973 6.760523 28 C 6.069806 9.960497 13.451368 7.375525 8.767312 29 C 6.275439 9.385710 12.191017 6.000517 7.925126 30 C 6.751812 10.277160 13.379049 7.184369 8.860029 31 C 8.175442 11.664031 14.630076 8.410215 10.109815 32 H 2.791839 2.402979 6.047862 3.294279 4.037420 33 H 3.250041 3.869026 7.398551 2.521124 2.072696 34 H 3.180942 2.292467 6.432262 3.337996 2.055081 35 H 4.379236 4.993486 6.931450 2.496357 5.172697 36 H 4.822970 3.996950 5.440093 3.071915 5.113210 37 H 3.908858 4.693885 7.047891 3.822061 5.900637 38 H 5.136237 4.527652 6.317106 0.971578 2.520605 39 H 6.388331 4.477897 4.487693 2.325496 3.902899 40 H 6.928412 2.574597 2.601860 5.816535 4.980629 41 H 8.294214 5.180873 2.587424 4.749119 5.421250 42 H 5.646065 2.967083 5.842469 4.860718 2.124470 43 H 2.444566 6.785618 11.052653 6.066223 6.574367 44 H 7.932374 5.979909 6.581457 4.657541 3.120478 45 H 4.431099 8.664129 12.603962 6.942940 7.931493 46 H 4.882453 7.410417 10.056550 3.924083 6.133853 47 H 6.770407 10.815470 14.444079 8.406146 9.655051 48 H 7.094791 9.862009 12.302576 6.169450 8.263206 6 7 8 9 10 6 N 0.000000 7 N 5.184455 0.000000 8 N 7.006258 2.252428 0.000000 9 N 7.585510 10.854700 12.937506 0.000000 10 C 3.196797 2.956981 4.400787 10.315205 0.000000 11 C 2.477392 4.453812 5.823918 10.000652 1.553921 12 C 3.554000 2.418860 3.593682 10.379831 1.543397 13 C 4.630238 3.287096 4.147054 11.736237 1.526371 14 C 2.979505 5.374660 6.881577 10.003944 2.538058 15 C 1.293831 4.921077 6.448712 8.841485 2.524845 16 C 5.498307 4.074242 4.237978 12.852581 2.558660 17 C 5.430882 3.614857 4.528150 12.093013 2.539441 18 C 1.375148 6.044713 7.792542 6.845609 4.382239 19 C 6.820991 4.963684 4.701161 14.137814 3.846536 20 C 6.765940 4.582409 4.965863 13.439176 3.828558 21 C 6.060177 2.197218 1.319437 12.415297 3.519534 22 C 2.308265 6.444880 7.889264 7.756890 4.737813 23 C 7.342254 5.152164 5.027036 14.379203 4.311111 24 C 2.445948 6.802240 8.711731 5.379325 5.490893 25 C 6.489516 1.320549 1.351570 11.998861 4.057554 26 C 3.731694 7.952019 9.769173 4.820245 6.768401 27 C 2.814968 6.670122 8.764100 4.822622 5.558867 28 C 4.861306 8.836760 10.742602 3.501494 7.865955 29 C 4.196095 7.698920 9.834218 3.503586 6.848695 30 C 5.051789 8.727668 10.776908 2.586532 7.905640 31 C 6.444749 9.874178 11.948150 1.159155 9.223351 32 H 3.318407 4.921195 5.907133 10.901384 2.133739 33 H 2.985839 2.712139 4.198050 9.403102 2.148452 34 H 3.949921 3.294604 3.911756 10.982183 2.193796 35 H 2.718778 5.308825 7.079712 9.189131 2.805569 36 H 4.010078 5.448760 6.768441 10.944708 2.747875 37 H 3.225007 6.382743 7.832259 10.058153 3.485084 38 H 3.773048 2.024609 4.126105 9.661888 1.926790 39 H 5.186656 3.566802 4.905351 11.372615 2.703403 40 H 7.562758 5.763734 5.178331 14.988859 4.705343 41 H 7.497766 5.193949 5.610008 13.831205 4.698599 42 H 6.362364 3.221417 2.146824 12.977422 3.912254 43 H 3.347241 7.273885 8.612720 7.729492 5.746099 44 H 7.221993 2.096436 2.142937 12.241965 4.891887 45 H 4.092409 8.317019 9.970001 5.620678 7.051844 46 H 2.430332 5.958923 8.113247 5.641334 4.787073 47 H 5.825671 9.765977 11.604387 3.480340 8.839175 48 H 4.823140 7.874174 10.074642 3.484223 7.183104 11 12 13 14 15 11 C 0.000000 12 C 2.538433 0.000000 13 C 2.515036 2.525044 0.000000 14 C 1.526036 3.888426 3.061089 0.000000 15 C 1.499717 2.868255 3.845100 2.480494 0.000000 16 C 3.169418 3.064101 1.389564 3.857099 4.479935 17 C 3.532280 3.652594 1.392093 3.569409 4.868056 18 C 3.658646 4.377715 5.854539 4.257431 2.213534 19 C 4.438144 4.369267 2.442875 4.868123 5.811509 20 C 4.706364 4.807460 2.431242 4.633202 6.121753 21 C 4.792507 2.524201 3.430293 5.995363 5.368460 22 C 3.902420 4.462686 6.132464 4.768228 2.429732 23 C 5.048333 5.069746 2.784765 5.167162 6.493395 24 C 4.915483 5.510440 6.982272 5.285683 3.572124 25 C 5.581876 3.462155 4.001742 6.490157 6.151983 26 C 6.145431 6.626815 8.271424 6.570697 4.715977 27 C 5.182515 5.790774 6.990170 5.292883 4.101859 28 C 7.329474 7.762186 9.367904 7.628161 5.958465 29 C 6.539930 7.059421 8.253827 6.554678 5.483568 30 C 7.503863 7.956098 9.365250 7.625983 6.284216 31 C 8.875246 9.282653 10.661111 8.923771 7.692959 32 H 1.090878 2.809421 2.625099 2.155659 2.109917 33 H 2.844809 1.088690 3.443214 4.158554 2.616635 34 H 2.714772 1.085744 2.893502 4.194700 3.000979 35 H 2.150347 4.149361 3.528112 1.086882 2.712025 36 H 2.164070 4.222765 2.686948 1.088772 3.431148 37 H 2.158396 4.687333 3.998654 1.088525 2.728507 38 H 3.215817 2.421650 2.686506 3.747839 3.732100 39 H 3.706568 3.898850 2.123257 3.543506 4.880036 40 H 5.157406 5.039519 3.415613 5.663698 6.461519 41 H 5.580460 5.721820 3.413911 5.319530 6.971028 42 H 4.941630 2.860259 3.751060 6.230991 5.505693 43 H 4.934559 5.319884 7.125691 5.813696 3.485923 44 H 6.436928 4.441727 4.784919 7.210853 7.007915 45 H 6.334637 6.780268 8.538388 6.894996 4.845083 46 H 4.522988 5.212987 6.146715 4.512081 3.689295 47 H 8.269180 8.652969 10.348900 8.608954 6.854176 48 H 6.998266 7.509834 8.503069 6.866234 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609504 6.740389 0.000000 19 C 1.380142 2.779849 7.964410 0.000000 20 C 2.748313 1.387890 8.077586 2.420130 0.000000 21 C 3.402215 4.188412 6.811854 4.132493 4.810790 22 C 6.622641 7.216196 1.368392 7.975545 8.487753 23 C 2.358199 2.380526 8.590353 1.383465 1.382244 24 C 7.874316 7.707632 1.466548 9.219172 9.076541 25 C 4.522285 4.151345 7.325909 5.119934 4.784030 26 C 9.083265 9.060686 2.503737 10.444426 10.427695 27 C 8.064197 7.478040 2.472178 9.355059 8.845386 28 C 10.270724 10.044800 3.769000 11.622432 11.422499 29 C 9.378028 8.637925 3.748475 10.650298 9.992490 30 C 10.408322 9.860984 4.259105 11.721444 11.230611 31 C 11.749508 11.073439 5.686461 13.046689 12.431153 32 H 2.760822 3.816967 4.306997 3.974941 4.781527 33 H 4.116698 4.454785 3.602523 5.440108 5.705740 34 H 2.947726 4.203385 4.622032 4.235529 5.205807 35 H 4.576323 3.790128 4.033830 5.595117 4.953728 36 H 3.408751 2.926063 5.315644 4.184024 3.783257 37 H 4.576520 4.561202 4.305988 5.529191 5.512101 38 H 3.955217 2.860601 4.879352 5.003852 4.168842 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146751 3.858636 8.628171 1.078836 3.401844 41 H 3.827762 2.159720 8.836374 3.390153 1.079580 42 H 3.338351 4.694693 7.039771 4.004195 5.209333 43 H 7.534228 8.247868 2.209275 8.878399 9.507498 44 H 5.391302 4.667069 8.066060 5.860553 5.182437 45 H 9.207992 9.454511 2.733927 10.574687 10.798326 46 H 7.300265 6.520168 2.654668 8.544109 7.873923 47 H 11.200712 11.071994 4.642848 12.562499 12.449446 48 H 9.714127 8.718032 4.613319 10.928799 10.035653 21 22 23 24 25 21 C 0.000000 22 C 6.780134 0.000000 23 C 4.763735 8.794376 0.000000 24 C 7.858308 2.533826 9.730185 0.000000 25 C 2.084630 7.647172 5.213020 8.084784 0.000000 26 C 8.895759 3.024997 11.030080 1.398391 9.195997 27 C 8.066265 3.762971 9.672840 1.398285 7.950706 28 C 9.966274 4.404186 12.122389 2.416915 10.061485 29 C 9.231018 4.943143 10.896757 2.417046 8.933150 30 C 10.122961 5.206367 12.067145 2.792796 9.946065 31 C 11.372248 6.610485 13.330382 4.220171 11.051016 32 H 4.770401 4.224607 4.818681 5.677299 5.910399 33 H 3.242548 3.771763 6.090673 4.619632 3.878420 34 H 2.644512 4.386068 5.191167 5.900152 4.125571 35 H 6.310423 4.835709 5.722477 4.811614 6.487976 36 H 5.977246 5.788447 4.312056 6.337248 6.423215 37 H 6.866083 4.695524 5.916382 5.335291 7.509513 38 H 3.744336 5.583911 5.055379 5.570229 3.224901 39 H 4.676419 7.180679 3.364805 7.310559 4.233820 40 H 4.580504 8.491055 2.155722 9.946778 5.813591 41 H 5.645313 9.351510 2.135856 9.737072 5.297870 42 H 1.077179 6.805501 4.890316 8.201012 3.141137 43 H 7.495855 1.076215 9.760851 2.939877 8.430374 44 H 3.125129 8.496494 5.740726 8.696061 1.076922 45 H 9.011408 2.729068 11.279736 2.155587 9.531827 46 H 7.466136 4.019545 8.764802 2.137951 7.245829 47 H 10.812212 5.065273 13.112447 3.397100 10.965767 48 H 9.584250 5.880752 11.042329 3.397311 9.068095 26 27 28 29 30 26 C 0.000000 27 C 2.408519 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382110 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111774 8.060187 7.485670 8.364492 33 H 5.684700 4.936049 6.782547 6.166613 6.995064 34 H 6.905745 6.393605 8.135198 7.704122 8.492448 35 H 6.155318 4.567201 7.079529 5.745897 6.908894 36 H 7.641655 6.262103 8.679870 7.488389 8.617447 37 H 6.510018 5.477824 7.585280 6.716261 7.679684 38 H 6.878412 5.241881 7.733354 6.315709 7.492600 39 H 8.692005 6.902706 9.568032 7.970222 9.251686 40 H 11.115111 10.188924 12.341831 11.511580 12.528707 41 H 11.112966 9.374008 12.033270 10.441344 11.732324 42 H 9.172785 8.566479 10.323649 9.787430 10.608233 43 H 2.918223 4.306200 4.251118 5.305747 5.287655 44 H 9.810069 8.420566 10.573085 9.293058 10.339793 45 H 1.080945 3.393224 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143285 3.389217 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761169 0.000000 33 H 8.310575 3.326621 0.000000 34 H 9.860168 2.569543 1.773748 0.000000 35 H 8.144451 3.051610 4.221834 4.677302 0.000000 36 H 9.885647 2.507715 4.711264 4.520803 1.771418 37 H 8.977909 2.481676 4.887670 4.824470 1.768630 38 H 8.661203 4.021567 2.530835 3.477140 3.441566 39 H 10.395820 4.260730 4.486803 4.652134 3.443780 40 H 13.880520 4.514215 6.118360 4.702366 6.481103 41 H 12.868386 5.748894 6.554726 6.208327 5.498365 42 H 11.904379 4.686785 3.636820 2.543239 6.701898 43 H 6.621752 5.159313 4.589497 5.146996 5.893672 44 H 11.355862 6.844799 4.764696 5.173443 7.097980 45 H 4.571687 6.838862 5.867975 6.893407 6.637308 46 H 4.588433 5.533683 4.472119 5.918671 3.687547 47 H 2.665328 8.940387 7.658005 8.959256 8.104051 48 H 2.666966 8.006609 6.670251 8.255376 5.947745 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923688 4.785412 0.000000 39 H 3.030804 4.588952 2.400740 0.000000 40 H 5.012681 6.203688 5.973814 4.938235 0.000000 41 H 4.425038 6.191369 4.726538 2.496963 4.284238 42 H 6.213030 6.990946 4.555216 5.339157 4.216669 43 H 6.831250 5.669381 6.558902 8.232581 9.327592 44 H 7.099288 8.264031 3.743439 4.593942 6.582547 45 H 7.975104 6.751422 7.385539 9.197400 11.158012 46 H 5.407517 4.833931 4.361779 5.890392 9.428306 47 H 9.673623 8.510766 8.750570 10.620950 13.245296 48 H 7.710576 7.101216 6.423619 7.946024 11.846264 41 42 43 44 45 41 H 0.000000 42 H 6.129668 0.000000 43 H 10.390218 7.451987 0.000000 44 H 5.497787 4.153381 9.283138 0.000000 45 H 11.556137 9.167821 2.260211 10.223777 0.000000 46 H 8.356608 8.027390 4.769060 7.688286 4.279919 47 H 13.081590 11.124475 4.703247 11.485211 2.451352 48 H 10.378851 10.227977 6.322899 9.316944 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477644 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892414 0.0624076 0.0604967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2438412414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2040093256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000007 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000003586 -0.000002503 2 9 0.000000187 -0.000003907 -0.000001466 3 9 0.000000729 -0.000000386 -0.000001399 4 8 0.000000439 0.000001694 0.000000343 5 7 -0.000000280 -0.000002230 0.000002668 6 7 0.000000693 0.000000296 -0.000001303 7 7 -0.000001081 -0.000000596 0.000003983 8 7 -0.000001075 -0.000002859 0.000004629 9 7 -0.000000415 0.000005769 0.000001815 10 6 -0.000000290 -0.000000418 -0.000000043 11 6 0.000000462 -0.000000448 -0.000002274 12 6 -0.000000428 -0.000001727 0.000001560 13 6 0.000000154 -0.000000210 -0.000000912 14 6 0.000000928 0.000000831 -0.000003552 15 6 0.000000500 -0.000001111 -0.000001205 16 6 -0.000000376 -0.000002180 -0.000000811 17 6 0.000000269 0.000001129 -0.000000338 18 6 -0.000000334 -0.000000716 -0.000001265 19 6 0.000000950 -0.000002094 -0.000001123 20 6 0.000000033 0.000001190 -0.000000501 21 6 -0.000001140 -0.000003249 0.000003766 22 6 0.000000552 -0.000002519 -0.000001177 23 6 -0.000000138 -0.000000337 -0.000001953 24 6 0.000000471 0.000000757 -0.000000388 25 6 -0.000001689 -0.000000203 0.000005420 26 6 0.000000219 0.000000064 -0.000000451 27 6 -0.000000004 0.000002862 -0.000000347 28 6 -0.000000293 0.000001211 0.000000486 29 6 -0.000000168 0.000003886 0.000000957 30 6 0.000000049 0.000003451 0.000000411 31 6 0.000000106 0.000004487 0.000001274 32 1 0.000000439 -0.000002068 -0.000002609 33 1 -0.000000421 -0.000001787 0.000001682 34 1 -0.000000270 -0.000003504 0.000000391 35 1 0.000000844 0.000002445 -0.000002799 36 1 0.000001051 0.000001379 -0.000003599 37 1 0.000001258 0.000000814 -0.000004825 38 1 -0.000000705 0.000001410 0.000001854 39 1 0.000000165 0.000002725 0.000000152 40 1 0.000000283 -0.000003487 -0.000001969 41 1 0.000000163 0.000002691 -0.000000543 42 1 -0.000000956 -0.000004504 0.000002753 43 1 0.000000265 -0.000003418 -0.000001435 44 1 -0.000001518 0.000000338 0.000006157 45 1 0.000000103 -0.000001466 -0.000000770 46 1 0.000000103 0.000003174 0.000000092 47 1 0.000000066 0.000000872 0.000000222 48 1 -0.000000031 0.000005537 0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000115 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -2.91D-11 DEPred=-6.96D-11 R= 4.18D-01 Trust test= 4.18D-01 RLast= 2.86D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00237 0.00333 0.00365 0.00598 Eigenvalues --- 0.00760 0.00965 0.01402 0.01447 0.01590 Eigenvalues --- 0.01861 0.01930 0.01937 0.02105 0.02122 Eigenvalues --- 0.02180 0.02187 0.02209 0.02225 0.02232 Eigenvalues --- 0.02243 0.02254 0.02255 0.02278 0.02291 Eigenvalues --- 0.02302 0.02316 0.02324 0.02332 0.02482 Eigenvalues --- 0.02518 0.02592 0.02723 0.03124 0.04078 Eigenvalues --- 0.04909 0.05230 0.05463 0.05578 0.05681 Eigenvalues --- 0.05794 0.06076 0.06358 0.06565 0.06916 Eigenvalues --- 0.07834 0.08163 0.08540 0.09250 0.12870 Eigenvalues --- 0.14660 0.15338 0.15713 0.15986 0.15996 Eigenvalues --- 0.16002 0.16003 0.16007 0.16013 0.16027 Eigenvalues --- 0.16043 0.16135 0.16219 0.16927 0.17339 Eigenvalues --- 0.18820 0.19298 0.20940 0.22100 0.22350 Eigenvalues --- 0.22484 0.22798 0.23562 0.23940 0.24260 Eigenvalues --- 0.24711 0.24926 0.24984 0.25090 0.25138 Eigenvalues --- 0.25391 0.25615 0.25923 0.26216 0.27974 Eigenvalues --- 0.28906 0.29538 0.30459 0.31965 0.32664 Eigenvalues --- 0.32965 0.33644 0.33973 0.34512 0.34971 Eigenvalues --- 0.35011 0.35036 0.35317 0.35676 0.35878 Eigenvalues --- 0.35939 0.35961 0.36044 0.36140 0.36152 Eigenvalues --- 0.36191 0.36267 0.36506 0.36599 0.36661 Eigenvalues --- 0.38688 0.40222 0.41827 0.42582 0.42936 Eigenvalues --- 0.43929 0.44299 0.45126 0.46001 0.46651 Eigenvalues --- 0.47231 0.47539 0.47994 0.48268 0.48343 Eigenvalues --- 0.48824 0.49163 0.50402 0.52855 0.53037 Eigenvalues --- 0.53907 0.54723 0.55942 0.56802 0.60902 Eigenvalues --- 0.65903 0.66344 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.84462008D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53456 0.46544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62589 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12435 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08179 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 -0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00001 -0.00000 -0.00001 3.13521 D5 -2.87248 -0.00000 -0.00001 -0.00001 -0.00002 -2.87250 D6 -0.79567 -0.00000 -0.00001 -0.00001 -0.00002 -0.79569 D7 1.32851 -0.00000 -0.00001 -0.00001 -0.00002 1.32849 D8 3.02552 0.00000 -0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00001 0.00002 -1.01573 D11 1.05763 -0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00002 3.12706 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 -0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17691 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00001 0.00000 0.00001 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 0.00000 0.00001 -0.90842 D31 1.24177 -0.00000 0.00001 0.00000 0.00001 1.24178 D32 -2.99095 -0.00000 0.00001 0.00000 0.00001 -2.99094 D33 -2.96977 0.00000 0.00001 0.00000 0.00001 -2.96976 D34 -0.81957 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23090 0.00000 0.00001 0.00000 0.00001 1.23091 D36 1.18633 -0.00000 0.00001 0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 0.00000 0.00001 -2.94664 D38 -0.89619 -0.00000 0.00001 0.00000 0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00001 -3.03396 D49 0.10962 0.00000 0.00001 0.00001 0.00001 0.10963 D50 1.19062 -0.00000 0.00000 0.00000 0.00001 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00001 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00001 0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85355 0.00000 0.00003 0.00000 0.00003 1.85358 D64 -1.27823 0.00000 0.00003 0.00000 0.00003 -1.27819 D65 -2.27093 0.00000 0.00003 0.00000 0.00003 -2.27090 D66 0.88047 0.00000 0.00003 0.00000 0.00003 0.88051 D67 -0.17800 0.00000 0.00003 0.00000 0.00003 -0.17796 D68 2.97341 0.00000 0.00003 0.00000 0.00003 2.97344 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00001 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00618 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00001 0.00000 0.00001 -3.13615 D87 3.14024 -0.00000 -0.00001 -0.00000 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03723 0.00000 0.00005 -0.00000 0.00004 -3.03719 D90 0.10456 0.00000 0.00005 -0.00000 0.00005 0.10460 D91 0.10991 0.00000 0.00005 -0.00000 0.00005 0.10996 D92 -3.03149 0.00000 0.00006 -0.00000 0.00006 -3.03143 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00001 0.00000 0.00001 -3.13775 D102 0.01224 0.00000 0.00001 0.00000 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 -0.00000 0.00001 -0.00000 0.00001 -3.12954 D105 3.13867 -0.00000 -0.00001 -0.00000 -0.00001 3.13866 D106 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.699281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589699 2.604816 2 9 0 -3.553216 -0.922595 1.742776 3 9 0 -6.929463 -0.949159 -1.488833 4 8 0 -0.781926 0.296198 -1.225485 5 7 0 -2.162987 1.985910 0.796614 6 7 0 1.557656 -1.052108 0.242961 7 7 0 -1.952350 2.722404 -0.314872 8 7 0 -3.770037 3.465080 0.788703 9 7 0 8.637585 0.813637 -1.740353 10 6 0 -1.499932 -0.193379 -0.121939 11 6 0 -0.867504 -1.557377 0.270759 12 6 0 -1.362022 0.809640 1.042968 13 6 0 -2.968106 -0.399160 -0.485155 14 6 0 -0.773068 -2.484125 -0.937963 15 6 0 0.486267 -1.378394 0.890776 16 6 0 -3.928670 -0.756616 0.453158 17 6 0 -3.409641 -0.235968 -1.795245 18 6 0 2.649084 -0.943719 1.072457 19 6 0 -5.261911 -0.947348 0.151698 20 6 0 -4.738698 -0.418094 -2.151163 21 6 0 -3.256426 2.432406 1.429563 22 6 0 2.388545 -1.197866 2.391557 23 6 0 -5.642522 -0.770711 -1.166601 24 6 0 3.943400 -0.573153 0.490917 25 6 0 -2.941006 3.596732 -0.270596 26 6 0 5.117475 -0.564185 1.250499 27 6 0 4.009628 -0.218129 -0.859925 28 6 0 6.324773 -0.207211 0.682296 29 6 0 5.212711 0.139646 -1.438559 30 6 0 6.379315 0.147837 -0.669340 31 6 0 7.625320 0.515383 -1.260767 32 1 0 -1.527371 -1.994829 1.021244 33 1 0 -0.315944 1.101880 1.117544 34 1 0 -1.683439 0.381060 1.987347 35 1 0 -0.090126 -2.060852 -1.669908 36 1 0 -1.751053 -2.613692 -1.398593 37 1 0 -0.399876 -3.460424 -0.633903 38 1 0 -1.005510 1.237570 -1.313764 39 1 0 -2.679804 0.034337 -2.543596 40 1 0 -5.973245 -1.219450 0.915800 41 1 0 -5.075229 -0.290676 -3.169005 42 1 0 -3.627205 1.983664 2.335912 43 1 0 3.062511 -1.175358 3.230307 44 1 0 -3.059370 4.354097 -1.027002 45 1 0 5.093021 -0.845580 2.293888 46 1 0 3.100978 -0.226737 -1.443289 47 1 0 7.228196 -0.204201 1.274674 48 1 0 5.256865 0.414132 -2.482600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531191 4.239820 6.277936 0.000000 5 N 4.945531 3.359667 6.046255 2.975120 0.000000 6 N 2.557852 5.327966 8.662615 3.073745 4.835212 7 N 5.860515 4.481373 6.295254 2.843516 1.349886 8 N 7.010903 4.495438 5.886820 4.798705 2.184174 9 N 9.332349 12.796965 15.668558 9.447753 11.156289 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549308 2.879531 6.363945 2.397084 1.444246 13 C 4.968417 2.362206 4.123375 2.410600 2.824838 14 C 3.953270 4.165808 6.368735 2.795164 4.992178 15 C 1.744968 4.153442 7.799990 2.981800 4.283218 16 C 5.204049 1.353378 3.579548 3.718636 3.279794 17 C 6.195067 3.606892 3.604397 2.740933 3.634367 18 C 2.534874 6.238453 9.915080 4.311585 5.640465 19 C 6.511871 2.334905 2.339247 4.849052 4.315467 20 C 7.345986 4.101542 2.349503 4.125910 4.593791 21 C 5.787696 3.382635 5.783010 4.211390 1.339997 22 C 1.711771 5.983412 10.096760 5.036577 5.778990 23 C 7.455128 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608450 11.058027 5.102011 6.627988 25 C 6.977599 4.985257 6.169037 4.057951 2.083026 26 C 4.699342 8.692046 12.360456 6.455516 7.727492 27 C 4.960117 8.029130 10.981515 4.832925 6.760406 28 C 6.069807 9.960474 13.451359 7.375515 8.767264 29 C 6.275437 9.385665 12.190997 6.000465 7.924999 30 C 6.751812 10.277125 13.379034 7.184336 8.859935 31 C 8.175441 11.663992 14.630058 8.410177 10.109709 32 H 2.791836 2.402986 6.047852 3.294280 4.037419 33 H 3.250077 3.869024 7.398554 2.521120 2.072698 34 H 3.180957 2.292465 6.432268 3.337995 2.055081 35 H 4.379225 4.993498 6.931463 2.496354 5.172694 36 H 4.822958 3.996974 5.440105 3.071910 5.113215 37 H 3.908832 4.693903 7.047898 3.822060 5.900636 38 H 5.136275 4.527643 6.317092 0.971578 2.520607 39 H 6.388338 4.477896 4.487693 2.325496 3.902915 40 H 6.928409 2.574598 2.601858 5.816535 4.980624 41 H 8.294215 5.180873 2.587424 4.749120 5.421267 42 H 5.646074 2.967091 5.842519 4.860730 2.124471 43 H 2.444568 6.785608 11.052647 6.066239 6.574368 44 H 7.932407 5.979886 6.581446 4.657541 3.120478 45 H 4.431102 8.664125 12.603962 6.942957 7.931509 46 H 4.882447 7.410366 10.056526 3.924009 6.133702 47 H 6.770410 10.815454 14.444074 8.406144 9.655022 48 H 7.094788 9.861955 12.302550 6.169380 8.263047 6 7 8 9 10 6 N 0.000000 7 N 5.184425 0.000000 8 N 7.006221 2.252428 0.000000 9 N 7.585509 10.854590 12.937363 0.000000 10 C 3.196781 2.956974 4.400791 10.315164 0.000000 11 C 2.477391 4.453806 5.823920 10.000650 1.553921 12 C 3.553961 2.418860 3.593682 10.379742 1.543397 13 C 4.630228 3.287083 4.147065 11.736203 1.526371 14 C 2.979518 5.374653 6.881586 10.003972 2.538059 15 C 1.293832 4.921075 6.448704 8.841483 2.524844 16 C 5.498297 4.074223 4.237979 12.852547 2.558660 17 C 5.430875 3.614854 4.528181 12.092987 2.539440 18 C 1.375147 6.044695 7.792506 6.845608 4.382228 19 C 6.820982 4.963664 4.701168 14.137784 3.846536 20 C 6.765935 4.582404 4.965899 13.439155 3.828558 21 C 6.060136 2.197218 1.319437 12.415164 3.519542 22 C 2.308266 6.444893 7.889255 7.756889 4.737817 23 C 7.342248 5.152151 5.027060 14.379180 4.311112 24 C 2.445947 6.802196 8.711666 5.379324 5.490873 25 C 6.489485 1.320549 1.351569 11.998733 4.057553 26 C 3.731691 7.952011 9.769140 4.820246 6.768394 27 C 2.814968 6.670008 8.763972 4.822622 5.558821 28 C 4.861304 8.836727 10.742543 3.501494 7.865938 29 C 4.196095 7.698792 9.834071 3.503586 6.848647 30 C 5.051788 8.727582 10.776796 2.586531 7.905606 31 C 6.444747 9.874078 11.948021 1.159155 9.223312 32 H 3.318409 4.921189 5.907134 10.901387 2.133739 33 H 2.985789 2.712147 4.198049 9.402997 2.148451 34 H 3.949880 3.294604 3.911754 10.982096 2.193796 35 H 2.718789 5.308817 7.079719 9.189157 2.805568 36 H 4.010087 5.448751 6.768458 10.944734 2.747876 37 H 3.225028 6.382736 7.832266 10.058208 3.485085 38 H 3.773041 2.024605 4.126109 9.661832 1.926788 39 H 5.186649 3.566806 4.905386 11.372591 2.703402 40 H 7.562750 5.763711 5.178330 14.988828 4.705344 41 H 7.497763 5.193949 5.610052 13.831190 4.698599 42 H 6.362322 3.221418 2.146823 12.977288 3.912268 43 H 3.347241 7.273904 8.612712 7.729490 5.746105 44 H 7.221966 2.096436 2.142938 12.241834 4.891883 45 H 4.092404 8.317055 9.970014 5.620680 7.051852 46 H 2.430333 5.958765 8.113085 5.641334 4.787008 47 H 5.825668 9.765967 11.604350 3.480340 8.839166 48 H 4.823141 7.874005 10.074456 3.484222 7.183042 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857114 4.479932 17 C 3.532274 3.652601 1.392092 3.569406 4.868054 18 C 3.658645 4.377684 5.854530 4.257436 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811505 20 C 4.706359 4.807467 2.431242 4.633202 6.121751 21 C 4.792509 2.524201 3.430311 5.995374 5.368448 22 C 3.902421 4.462682 6.132464 4.768224 2.429732 23 C 5.048331 5.069751 2.784765 5.167170 6.493392 24 C 4.915482 5.510389 6.982257 5.285696 3.572124 25 C 5.581875 3.462156 4.001740 6.490158 6.151981 26 C 6.145429 6.626790 8.271418 6.570695 4.715975 27 C 5.182514 5.790677 6.990136 5.292921 4.101858 28 C 7.329472 7.762145 9.367891 7.628166 5.958463 29 C 6.539928 7.059319 8.253790 6.554717 5.483567 30 C 7.503860 7.956022 9.365223 7.626006 6.284215 31 C 8.875244 9.282570 10.661080 8.923798 7.692958 32 H 1.090878 2.809423 2.625093 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158545 2.616624 34 H 2.714767 1.085744 2.893505 4.194698 3.000961 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421655 2.686495 3.747835 3.732112 39 H 3.706560 3.898857 2.123257 3.543495 4.880034 40 H 5.157409 5.039519 3.415613 5.663716 6.461516 41 H 5.580454 5.721828 3.413911 5.319526 6.971026 42 H 4.941638 2.860260 3.751090 6.231010 5.505679 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436924 4.441727 4.784911 7.210852 7.007915 45 H 6.334632 6.780276 8.538393 6.894976 4.845080 46 H 4.522987 5.212861 6.146668 4.512137 3.689293 47 H 8.269177 8.652943 10.348893 8.608952 6.854175 48 H 6.998266 7.509709 8.503022 6.866287 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740384 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402225 4.188446 6.811813 4.132510 4.810828 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874299 7.707623 1.466548 9.219157 9.076534 25 C 4.522271 4.151357 7.325886 5.119922 4.784042 26 C 9.083255 9.060684 2.503737 10.444417 10.427694 27 C 8.064164 7.478014 2.472178 9.355030 8.845366 28 C 10.270708 10.044792 3.768999 11.622418 11.422493 29 C 9.377991 8.637896 3.748475 10.650266 9.992468 30 C 10.408294 9.860965 4.259105 11.721420 11.230596 31 C 11.749476 11.073416 5.686461 13.046661 12.431135 32 H 2.760821 3.816954 4.306998 3.974936 4.781514 33 H 4.116698 4.454789 3.602485 5.440109 5.705745 34 H 2.947728 4.203391 4.621993 4.235532 5.205815 35 H 4.576337 3.790130 4.033835 5.595132 4.953734 36 H 3.408772 2.926058 5.315648 4.184045 3.783257 37 H 4.576535 4.561197 4.305999 5.529205 5.512098 38 H 3.955205 2.860591 4.879358 5.003838 4.168831 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338379 4.694737 7.039723 4.004233 5.209385 43 H 7.534223 8.247871 2.209275 8.878391 9.507499 44 H 5.391283 4.667075 8.066042 5.860532 5.182440 45 H 9.207992 9.454518 2.733926 10.574685 10.798330 46 H 7.300221 6.520131 2.654666 8.544073 7.873895 47 H 11.200702 11.071991 4.642849 12.562489 12.449445 48 H 9.714082 8.717994 4.613319 10.928761 10.035623 21 22 23 24 25 21 C 0.000000 22 C 6.780119 0.000000 23 C 4.763766 8.794373 0.000000 24 C 7.858241 2.533826 9.730175 0.000000 25 C 2.084631 7.647179 5.213019 8.084732 0.000000 26 C 8.895721 3.025000 11.030075 1.398391 9.195982 27 C 8.066142 3.762969 9.672818 1.398286 7.950585 28 C 9.966211 4.404187 12.122380 2.416914 10.061444 29 C 9.230880 4.943140 10.896732 2.417045 8.933010 30 C 10.122853 5.206366 12.067127 2.792795 9.945967 31 C 11.372126 6.610484 13.330361 4.220170 11.050900 32 H 4.770405 4.224608 4.818671 5.677301 5.910395 33 H 3.242544 3.771764 6.090677 4.619568 3.878424 34 H 2.644510 4.386052 5.191174 5.900098 4.125570 35 H 6.310430 4.835706 5.722489 4.811626 6.487977 36 H 5.977266 5.788444 4.312068 6.337259 6.423218 37 H 6.866092 4.695516 5.916389 5.335317 7.509513 38 H 3.744342 5.583938 5.055366 5.570216 3.224902 39 H 4.676453 7.180685 3.364805 7.310551 4.233842 40 H 4.580514 8.491046 2.155722 9.946763 5.813573 41 H 5.645356 9.351512 2.135856 9.737068 5.297889 42 H 1.077179 6.805475 4.890365 8.200938 3.141137 43 H 7.495840 1.076215 9.760847 2.939877 8.430385 44 H 3.125130 8.496507 5.740715 8.696015 1.076922 45 H 9.011411 2.729072 11.279737 2.155586 9.531858 46 H 7.465983 4.019540 8.764773 2.137951 7.245667 47 H 10.812169 5.065276 13.112442 3.397100 10.965748 48 H 9.584079 5.880749 11.042298 3.397311 9.067910 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111777 8.060188 7.485674 8.364495 33 H 5.684671 4.935928 6.782498 6.166488 6.994972 34 H 6.905713 6.393513 8.135151 7.704025 8.492372 35 H 6.155315 4.567241 7.079532 5.745937 6.908915 36 H 7.641652 6.262135 8.679874 7.488423 8.617467 37 H 6.510018 5.477891 7.585294 6.716331 7.679729 38 H 6.878424 5.241817 7.733350 6.315638 7.492559 39 H 8.692005 6.902681 9.568027 7.970194 9.251668 40 H 11.115101 10.188896 12.341815 11.511549 12.528683 41 H 11.112967 9.373993 12.033268 10.441328 11.732314 42 H 9.172736 8.566358 10.323577 9.787295 10.608122 43 H 2.918227 4.306195 4.251120 5.305742 5.287653 44 H 9.810062 8.420446 10.573049 9.292917 10.339696 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310476 3.326625 0.000000 34 H 9.860085 2.569544 1.773748 0.000000 35 H 8.144476 3.051610 4.221818 4.677295 0.000000 36 H 9.885670 2.507715 4.711259 4.520807 1.771418 37 H 8.977960 2.481678 4.887661 4.824467 1.768631 38 H 8.661154 4.021567 2.530844 3.477144 3.441562 39 H 10.395799 4.260716 4.486807 4.652140 3.443774 40 H 13.880492 4.514214 6.118361 4.702370 6.481121 41 H 12.868374 5.748880 6.554732 6.208336 5.498369 42 H 11.904254 4.686797 3.636814 2.543239 6.701912 43 H 6.621750 5.159313 4.589503 5.146983 5.893668 44 H 11.355746 6.844793 4.764702 5.173443 7.097979 45 H 4.571688 6.838859 5.867989 6.893405 6.637287 46 H 4.588434 5.533686 4.471962 5.918558 3.687611 47 H 2.665328 8.940388 7.657975 8.959223 8.104046 48 H 2.666965 8.006614 6.670100 8.255262 5.947800 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030787 4.588939 2.400732 0.000000 40 H 5.012707 6.203707 5.973800 4.938234 0.000000 41 H 4.425031 6.191363 4.726528 2.496964 4.284237 42 H 6.213063 6.990962 4.555225 5.339199 4.216701 43 H 6.831247 5.669371 6.558933 8.232588 9.327582 44 H 7.099285 8.264029 3.743436 4.593958 6.582520 45 H 7.975086 6.751392 7.385578 9.197409 11.158009 46 H 5.407565 4.834027 4.361676 5.890355 9.428271 47 H 9.673620 8.510766 8.750580 10.620950 13.245285 48 H 7.710623 7.101309 6.423517 7.945986 11.846227 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.390220 7.451957 0.000000 44 H 5.497798 4.153381 9.283156 0.000000 45 H 11.556143 9.167810 2.260222 10.223818 0.000000 46 H 8.356586 8.027246 4.769053 7.688122 4.279919 47 H 13.081592 11.124420 4.703252 11.485200 2.451354 48 H 10.378828 10.227815 6.322893 9.316752 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892397 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2455870173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2057551011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000003471 -0.000002077 2 9 0.000000185 -0.000003799 -0.000001418 3 9 0.000000372 -0.000000413 -0.000001571 4 8 -0.000000037 0.000001420 0.000000539 5 7 -0.000000724 -0.000001969 0.000003019 6 7 0.000000334 0.000000224 -0.000001287 7 7 -0.000000987 -0.000000311 0.000004062 8 7 -0.000001373 -0.000002535 0.000004860 9 7 -0.000000283 0.000005668 0.000001790 10 6 0.000000001 -0.000000380 -0.000000154 11 6 0.000000523 -0.000000729 -0.000002145 12 6 -0.000000445 -0.000001961 0.000001253 13 6 0.000000105 -0.000000411 -0.000000530 14 6 0.000000944 0.000001091 -0.000003438 15 6 0.000000423 -0.000001087 -0.000001796 16 6 0.000000182 -0.000002114 -0.000001134 17 6 0.000000167 0.000001306 -0.000000337 18 6 0.000000197 -0.000000567 -0.000001127 19 6 0.000000391 -0.000002152 -0.000001445 20 6 0.000000199 0.000001344 -0.000000720 21 6 -0.000001004 -0.000003250 0.000003364 22 6 0.000000290 -0.000002559 -0.000001405 23 6 0.000000290 -0.000000414 -0.000001218 24 6 0.000000112 0.000000747 -0.000000486 25 6 -0.000001429 -0.000000595 0.000005148 26 6 0.000000092 0.000000080 -0.000000356 27 6 0.000000069 0.000002688 0.000000074 28 6 0.000000045 0.000001344 0.000000247 29 6 -0.000000101 0.000003970 0.000000590 30 6 -0.000000134 0.000003288 0.000000745 31 6 0.000000028 0.000004644 0.000001228 32 1 0.000000620 -0.000002027 -0.000002780 33 1 -0.000000504 -0.000001728 0.000001715 34 1 -0.000000250 -0.000003439 0.000000559 35 1 0.000000802 0.000002350 -0.000002799 36 1 0.000000992 0.000001358 -0.000003689 37 1 0.000001268 0.000000755 -0.000004827 38 1 -0.000000454 0.000001523 0.000001853 39 1 0.000000106 0.000002681 0.000000035 40 1 0.000000356 -0.000003510 -0.000001929 41 1 0.000000233 0.000002683 -0.000000556 42 1 -0.000000874 -0.000004691 0.000002772 43 1 0.000000231 -0.000003504 -0.000001353 44 1 -0.000001574 0.000000339 0.000006239 45 1 0.000000149 -0.000001414 -0.000000775 46 1 0.000000131 0.000003199 -0.000000002 47 1 -0.000000019 0.000000845 0.000000247 48 1 -0.000000047 0.000005483 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= -2.00D-11 DEPred=-5.70D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00129 0.00234 0.00315 0.00376 0.00612 Eigenvalues --- 0.00764 0.00961 0.01396 0.01446 0.01592 Eigenvalues --- 0.01860 0.01935 0.01941 0.02106 0.02122 Eigenvalues --- 0.02180 0.02187 0.02209 0.02225 0.02231 Eigenvalues --- 0.02243 0.02255 0.02255 0.02279 0.02294 Eigenvalues --- 0.02303 0.02316 0.02324 0.02332 0.02481 Eigenvalues --- 0.02519 0.02593 0.02723 0.03175 0.04111 Eigenvalues --- 0.04906 0.05222 0.05479 0.05580 0.05680 Eigenvalues --- 0.05797 0.06077 0.06330 0.06593 0.06912 Eigenvalues --- 0.07846 0.08255 0.08570 0.09244 0.12986 Eigenvalues --- 0.14822 0.15431 0.15727 0.15986 0.15997 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16027 Eigenvalues --- 0.16040 0.16133 0.16225 0.16950 0.17337 Eigenvalues --- 0.18880 0.19267 0.20947 0.22113 0.22433 Eigenvalues --- 0.22528 0.22823 0.23594 0.23953 0.24261 Eigenvalues --- 0.24727 0.24927 0.24971 0.25099 0.25136 Eigenvalues --- 0.25356 0.25585 0.25927 0.26228 0.27911 Eigenvalues --- 0.29039 0.29588 0.30418 0.31996 0.32707 Eigenvalues --- 0.33017 0.33670 0.34112 0.34548 0.34970 Eigenvalues --- 0.35011 0.35036 0.35323 0.35749 0.35885 Eigenvalues --- 0.35941 0.35962 0.36046 0.36144 0.36183 Eigenvalues --- 0.36195 0.36268 0.36511 0.36611 0.36679 Eigenvalues --- 0.38688 0.40175 0.41837 0.42551 0.42930 Eigenvalues --- 0.43982 0.44603 0.45256 0.45963 0.46732 Eigenvalues --- 0.47251 0.47646 0.47976 0.48284 0.48349 Eigenvalues --- 0.48817 0.49153 0.50359 0.52838 0.53016 Eigenvalues --- 0.53929 0.54702 0.55964 0.56954 0.60891 Eigenvalues --- 0.65901 0.66308 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.51102639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78475 0.21525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11425 0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 0.00000 -0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 -0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 -0.00000 0.00000 0.00000 0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00000 0.00001 1.32850 D8 3.02552 -0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00000 -0.00001 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00000 -0.00001 -0.00001 1.05764 D12 3.12706 -0.00000 -0.00000 -0.00001 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00000 -0.00001 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00000 -0.00001 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00000 -0.00001 -0.00002 -0.17691 D16 -0.02215 0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00001 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00001 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 -0.00000 0.00000 -0.00000 -0.90842 D31 1.24178 -0.00000 -0.00000 0.00000 -0.00000 1.24178 D32 -2.99094 -0.00000 -0.00000 0.00000 -0.00000 -2.99094 D33 -2.96976 -0.00000 -0.00000 0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 -0.00000 0.00000 -0.00000 -0.81956 D35 1.23091 -0.00000 -0.00000 0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 0.00000 -0.00000 1.18633 D37 -2.94664 -0.00000 -0.00000 0.00000 -0.00000 -2.94665 D38 -0.89618 -0.00000 -0.00000 0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 -0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 -0.00000 0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 -0.00000 -0.00001 0.00001 -0.00000 1.85358 D64 -1.27819 -0.00000 -0.00001 0.00001 0.00000 -1.27819 D65 -2.27090 -0.00000 -0.00001 0.00001 -0.00000 -2.27090 D66 0.88051 -0.00000 -0.00001 0.00001 0.00000 0.88051 D67 -0.17796 -0.00000 -0.00001 0.00001 -0.00000 -0.17797 D68 2.97344 0.00000 -0.00001 0.00001 0.00000 2.97344 D69 0.00665 -0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 -0.00000 -0.00001 -0.00000 -0.00001 -3.03720 D90 0.10460 -0.00000 -0.00001 -0.00000 -0.00001 0.10459 D91 0.10996 -0.00000 -0.00001 -0.00000 -0.00001 0.10995 D92 -3.03143 -0.00000 -0.00001 -0.00000 -0.00001 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13775 0.00000 -0.00000 0.00000 0.00000 -3.13775 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.163311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589704 2.604817 2 9 0 -3.553217 -0.922605 1.742776 3 9 0 -6.929463 -0.949152 -1.488835 4 8 0 -0.781925 0.296197 -1.225479 5 7 0 -2.162983 1.985909 0.796618 6 7 0 1.557655 -1.052111 0.242961 7 7 0 -1.952332 2.722409 -0.314861 8 7 0 -3.770036 3.465075 0.788691 9 7 0 8.637580 0.813645 -1.740358 10 6 0 -1.499932 -0.193381 -0.121935 11 6 0 -0.867505 -1.557380 0.270761 12 6 0 -1.362023 0.809636 1.042974 13 6 0 -2.968106 -0.399159 -0.485153 14 6 0 -0.773070 -2.484126 -0.937962 15 6 0 0.486267 -1.378398 0.890777 16 6 0 -3.928671 -0.756619 0.453158 17 6 0 -3.409640 -0.235961 -1.795243 18 6 0 2.649084 -0.943722 1.072457 19 6 0 -5.261912 -0.947350 0.151696 20 6 0 -4.738697 -0.418085 -2.151162 21 6 0 -3.256433 2.432399 1.429553 22 6 0 2.388546 -1.197870 2.391557 23 6 0 -5.642522 -0.770706 -1.166602 24 6 0 3.943399 -0.573154 0.490916 25 6 0 -2.940990 3.596735 -0.270594 26 6 0 5.117472 -0.564170 1.250500 27 6 0 4.009628 -0.218144 -0.859930 28 6 0 6.324769 -0.207194 0.682296 29 6 0 5.212709 0.139633 -1.438565 30 6 0 6.379312 0.147840 -0.669343 31 6 0 7.625316 0.515388 -1.260771 32 1 0 -1.527372 -1.994832 1.021246 33 1 0 -0.315944 1.101873 1.117554 34 1 0 -1.683445 0.381055 1.987351 35 1 0 -0.090128 -2.060853 -1.669906 36 1 0 -1.751056 -2.613692 -1.398592 37 1 0 -0.399879 -3.460426 -0.633903 38 1 0 -1.005503 1.237570 -1.313755 39 1 0 -2.679803 0.034348 -2.543592 40 1 0 -5.973246 -1.219456 0.915796 41 1 0 -5.075228 -0.290661 -3.169004 42 1 0 -3.627224 1.983651 2.335894 43 1 0 3.062513 -1.175363 3.230306 44 1 0 -3.059345 4.354104 -1.026998 45 1 0 5.093018 -0.845553 2.293893 46 1 0 3.100979 -0.226763 -1.443296 47 1 0 7.228191 -0.204172 1.274677 48 1 0 5.256864 0.414109 -2.482608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531188 4.239820 6.277936 0.000000 5 N 4.945531 3.359675 6.046256 2.975118 0.000000 6 N 2.557852 5.327967 8.662614 3.073741 4.835209 7 N 5.860510 4.481387 6.295269 2.843516 1.349886 8 N 7.010907 4.495444 5.886808 4.798696 2.184174 9 N 9.332349 12.796966 15.668553 9.447747 11.156282 10 C 3.792619 2.867908 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549307 2.879533 6.363944 2.397084 1.444246 13 C 4.968418 2.362206 4.123375 2.410600 2.824838 14 C 3.953271 4.165804 6.368735 2.795164 4.992178 15 C 1.744968 4.153442 7.799991 2.981798 4.283218 16 C 5.204051 1.353378 3.579548 3.718636 3.279799 17 C 6.195069 3.606892 3.604398 2.740932 3.634364 18 C 2.534874 6.238454 9.915080 4.311581 5.640462 19 C 6.511874 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787702 3.382637 5.782995 4.211382 1.339997 22 C 1.711771 5.983414 10.096762 5.036574 5.778988 23 C 7.455131 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608451 11.058025 5.102006 6.627983 25 C 6.977597 4.985270 6.169045 4.057945 2.083026 26 C 4.699343 8.692046 12.360454 6.455508 7.727480 27 C 4.960117 8.029133 10.981512 4.832924 6.760409 28 C 6.069807 9.960474 13.451356 7.375507 8.767252 29 C 6.275437 9.385667 12.190994 6.000463 7.924999 30 C 6.751812 10.277125 13.379030 7.184331 8.859929 31 C 8.175442 11.663992 14.630054 8.410171 10.109702 32 H 2.791837 2.402983 6.047855 3.294280 4.037420 33 H 3.250072 3.869024 7.398554 2.521122 2.072697 34 H 3.180962 2.292465 6.432265 3.337995 2.055081 35 H 4.379225 4.993495 6.931462 2.496354 5.172693 36 H 4.822958 3.996968 5.440105 3.071911 5.113214 37 H 3.908832 4.693899 7.047899 3.822060 5.900636 38 H 5.136270 4.527646 6.317096 0.971578 2.520604 39 H 6.388339 4.477896 4.487694 2.325495 3.902908 40 H 6.928412 2.574598 2.601859 5.816535 4.980630 41 H 8.294218 5.180873 2.587424 4.749120 5.421263 42 H 5.646085 2.967084 5.842489 4.860721 2.124471 43 H 2.444568 6.785611 11.052649 6.066235 6.574366 44 H 7.932403 5.979900 6.581461 4.657536 3.120478 45 H 4.431102 8.664124 12.603960 6.942948 7.931492 46 H 4.882448 7.410369 10.056524 3.924012 6.133713 47 H 6.770410 10.815453 14.444070 8.406135 9.655006 48 H 7.094789 9.861958 12.302546 6.169380 8.263052 6 7 8 9 10 6 N 0.000000 7 N 5.184417 0.000000 8 N 7.006218 2.252428 0.000000 9 N 7.585509 10.854569 12.937354 0.000000 10 C 3.196780 2.956978 4.400786 10.315161 0.000000 11 C 2.477391 4.453808 5.823916 10.000650 1.553921 12 C 3.553961 2.418860 3.593681 10.379741 1.543397 13 C 4.630227 3.287094 4.147057 11.736200 1.526371 14 C 2.979517 5.374656 6.881579 10.003973 2.538059 15 C 1.293832 4.921072 6.448703 8.841484 2.524844 16 C 5.498296 4.074237 4.237977 12.852545 2.558660 17 C 5.430874 3.614863 4.528164 12.092982 2.539441 18 C 1.375147 6.044683 7.792504 6.845609 4.382227 19 C 6.820982 4.963681 4.701165 14.137781 3.846536 20 C 6.765934 4.582416 4.965880 13.439149 3.828558 21 C 6.060136 2.197218 1.319437 12.415162 3.519535 22 C 2.308266 6.444883 7.889257 7.756890 4.737816 23 C 7.342247 5.152166 5.027048 14.379175 4.311112 24 C 2.445947 6.802180 8.711662 5.379324 5.490871 25 C 6.489477 1.320549 1.351569 11.998712 4.057552 26 C 3.731691 7.951986 9.769129 4.820246 6.768389 27 C 2.814968 6.670001 8.763974 4.822622 5.558822 28 C 4.861304 8.836702 10.742531 3.501495 7.865934 29 C 4.196094 7.698783 9.834071 3.503586 6.848647 30 C 5.051788 8.727563 10.776789 2.586532 7.905603 31 C 6.444748 9.874058 11.948012 1.159155 9.223310 32 H 3.318409 4.921193 5.907133 10.901387 2.133739 33 H 2.985788 2.712142 4.198051 9.402996 2.148451 34 H 3.949884 3.294604 3.911755 10.982099 2.193795 35 H 2.718788 5.308818 7.079711 9.189157 2.805568 36 H 4.010087 5.448758 6.768449 10.944734 2.747876 37 H 3.225029 6.382739 7.832261 10.058210 3.485085 38 H 3.773034 2.024603 4.126100 9.661820 1.926789 39 H 5.186648 3.566809 4.905365 11.372584 2.703402 40 H 7.562750 5.763729 5.178332 14.988826 4.705344 41 H 7.497762 5.193958 5.610030 13.831183 4.698599 42 H 6.362326 3.221417 2.146823 12.977294 3.912258 43 H 3.347241 7.273892 8.612716 7.729491 5.746104 44 H 7.221956 2.096436 2.142938 12.241805 4.891884 45 H 4.092405 8.317025 9.969999 5.620680 7.051846 46 H 2.430332 5.958769 8.113094 5.641334 4.787012 47 H 5.825669 9.765936 11.604333 3.480340 8.839161 48 H 4.823140 7.874001 10.074460 3.484222 7.183044 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845099 2.480494 0.000000 16 C 3.169420 3.064102 1.389564 3.857111 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377683 5.854530 4.257437 2.213533 19 C 4.438145 4.369268 2.442874 4.868135 5.811506 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792506 2.524201 3.430299 5.995367 5.368449 22 C 3.902421 4.462682 6.132464 4.768225 2.429732 23 C 5.048332 5.069751 2.784765 5.167169 6.493393 24 C 4.915482 5.510388 6.982255 5.285696 3.572124 25 C 5.581874 3.462156 4.001743 6.490156 6.151977 26 C 6.145429 6.626784 8.271414 6.570699 4.715976 27 C 5.182513 5.790683 6.990136 5.292917 4.101858 28 C 7.329472 7.762139 9.367887 7.628170 5.958463 29 C 6.539927 7.059323 8.253789 6.554714 5.483567 30 C 7.503860 7.956021 9.365220 7.626006 6.284215 31 C 8.875244 9.282569 10.661077 8.923798 7.692958 32 H 1.090878 2.809423 2.625095 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714769 1.085744 2.893503 4.194699 3.000966 35 H 2.150346 4.149354 3.528118 1.086882 2.712025 36 H 2.164070 4.222767 2.686957 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747835 3.732108 39 H 3.706563 3.898855 2.123257 3.543500 4.880035 40 H 5.157408 5.039520 3.415613 5.663712 6.461517 41 H 5.580456 5.721826 3.413911 5.319529 6.971027 42 H 4.941632 2.860260 3.751070 6.231000 5.505683 43 H 4.934560 5.319883 7.125692 5.813692 3.485923 44 H 6.436924 4.441727 4.784917 7.210851 7.007910 45 H 6.334634 6.780265 8.538388 6.894983 4.845081 46 H 4.522985 5.212873 6.146670 4.512129 3.689293 47 H 8.269178 8.652934 10.348888 8.608957 6.854175 48 H 6.998265 7.509717 8.503021 6.866281 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740383 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188427 6.811816 4.132501 4.810808 22 C 6.622637 7.216199 1.368392 7.975540 8.487753 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874298 7.707620 1.466548 9.219156 9.076531 25 C 4.522281 4.151355 7.325876 5.119933 4.784042 26 C 9.083253 9.060679 2.503737 10.444415 10.427690 27 C 8.064164 7.478012 2.472178 9.355030 8.845363 28 C 10.270706 10.044787 3.769000 11.622415 11.422488 29 C 9.377991 8.637893 3.748475 10.650265 9.992464 30 C 10.408293 9.860960 4.259105 11.721418 11.230591 31 C 11.749475 11.073411 5.686461 13.046659 12.431130 32 H 2.760821 3.816958 4.306998 3.974937 4.781518 33 H 4.116699 4.454788 3.602482 5.440110 5.705744 34 H 2.947726 4.203388 4.621998 4.235530 5.205812 35 H 4.576334 3.790131 4.033835 5.595129 4.953735 36 H 3.408769 2.926061 5.315648 4.184041 3.783259 37 H 4.576532 4.561200 4.306001 5.529203 5.512101 38 H 3.955209 2.860594 4.879349 5.003842 4.168834 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338360 4.694711 7.039732 4.004209 5.209355 43 H 7.534225 8.247871 2.209275 8.878394 9.507499 44 H 5.391297 4.667077 8.066029 5.860549 5.182447 45 H 9.207990 9.454513 2.733927 10.574684 10.798327 46 H 7.300223 6.520131 2.654666 8.544073 7.873893 47 H 11.200699 11.071985 4.642849 12.562486 12.449439 48 H 9.714082 8.717991 4.613319 10.928760 10.035619 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763750 8.794374 0.000000 24 C 7.858242 2.533826 9.730173 0.000000 25 C 2.084631 7.647173 5.213026 8.084720 0.000000 26 C 8.895716 3.025000 11.030073 1.398391 9.195960 27 C 8.066148 3.762969 9.672816 1.398285 7.950579 28 C 9.966206 4.404187 12.122376 2.416914 10.061420 29 C 9.230885 4.943141 10.896730 2.417045 8.933002 30 C 10.122853 5.206367 12.067124 2.792795 9.945949 31 C 11.372125 6.610485 13.330357 4.220171 11.050881 32 H 4.770403 4.224608 4.818674 5.677301 5.910397 33 H 3.242548 3.771759 6.090677 4.619566 3.878423 34 H 2.644511 4.386057 5.191171 5.900102 4.125571 35 H 6.310423 4.835706 5.722488 4.811626 6.487973 36 H 5.977256 5.788444 4.312067 6.337259 6.423218 37 H 6.866086 4.695517 5.916390 5.335318 7.509512 38 H 3.744333 5.583930 5.055370 5.570206 3.224895 39 H 4.676433 7.180684 3.364805 7.310547 4.233833 40 H 4.580509 8.491049 2.155722 9.946762 5.813587 41 H 5.645334 9.351512 2.135856 9.737065 5.297886 42 H 1.077179 6.805488 4.890336 8.200947 3.141137 43 H 7.495847 1.076215 9.760849 2.939877 8.430378 44 H 3.125130 8.496497 5.740729 8.695997 1.076922 45 H 9.011402 2.729072 11.279735 2.155586 9.531831 46 H 7.465995 4.019541 8.764772 2.137951 7.245672 47 H 10.812161 5.065276 13.112438 3.397100 10.965719 48 H 9.584087 5.880749 11.042295 3.397311 9.067907 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684662 4.935935 6.782490 6.166494 6.994972 34 H 6.905713 6.393522 8.135151 7.704033 8.492376 35 H 6.155318 4.567236 7.079535 5.745933 6.908915 36 H 7.641656 6.262131 8.679877 7.488419 8.617467 37 H 6.510026 5.477886 7.585301 6.716327 7.679731 38 H 6.878408 5.241813 7.733334 6.315632 7.492548 39 H 8.692000 6.902678 9.568020 7.970189 9.251662 40 H 11.115100 10.188896 12.341814 11.511548 12.528681 41 H 11.112963 9.373990 12.033262 10.441323 11.732308 42 H 9.172741 8.566370 10.323582 9.787306 10.608129 43 H 2.918226 4.306196 4.251120 5.305743 5.287654 44 H 9.810033 8.420436 10.573019 9.292902 10.339672 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310475 3.326622 0.000000 34 H 9.860089 2.569545 1.773748 0.000000 35 H 8.144476 3.051610 4.221819 4.677296 0.000000 36 H 9.885670 2.507716 4.711259 4.520806 1.771418 37 H 8.977963 2.481678 4.887660 4.824468 1.768631 38 H 8.661143 4.021567 2.530843 3.477142 3.441562 39 H 10.395792 4.260720 4.486806 4.652136 3.443778 40 H 13.880490 4.514214 6.118361 4.702368 6.481117 41 H 12.868367 5.748884 6.554732 6.208332 5.498371 42 H 11.904261 4.686791 3.636820 2.543241 6.701902 43 H 6.621751 5.159314 4.589498 5.146988 5.893668 44 H 11.355720 6.844796 4.764699 5.173443 7.097975 45 H 4.571688 6.838862 5.867973 6.893401 6.637293 46 H 4.588434 5.533684 4.471978 5.918571 3.687601 47 H 2.665328 8.940390 7.657964 8.959221 8.104050 48 H 2.666965 8.006613 6.670111 8.255272 5.947794 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785410 0.000000 39 H 3.030793 4.588945 2.400734 0.000000 40 H 5.012702 6.203704 5.973805 4.938234 0.000000 41 H 4.425036 6.191367 4.726531 2.496964 4.284237 42 H 6.213048 6.990954 4.555216 5.339173 4.216681 43 H 6.831247 5.669373 6.558924 8.232587 9.327585 44 H 7.099287 8.264029 3.743431 4.593953 6.582540 45 H 7.975093 6.751405 7.385559 9.197403 11.158008 46 H 5.407556 4.834015 4.361680 5.890354 9.428272 47 H 9.673625 8.510777 8.750561 10.620942 13.245284 48 H 7.710617 7.101301 6.423516 7.945982 11.846226 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.390221 7.451974 0.000000 44 H 5.497801 4.153381 9.283145 0.000000 45 H 11.556139 9.167812 2.260220 10.223784 0.000000 46 H 8.356584 8.027261 4.769055 7.688123 4.279919 47 H 13.081586 11.124422 4.703251 11.485163 2.451354 48 H 10.378823 10.227827 6.322894 9.316743 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458349935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060030687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2396 767. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000003470 -0.000002156 2 9 0.000000199 -0.000003788 -0.000001396 3 9 0.000000411 -0.000000418 -0.000001553 4 8 -0.000000085 0.000001440 0.000000545 5 7 -0.000000775 -0.000001876 0.000002938 6 7 0.000000367 0.000000244 -0.000001292 7 7 -0.000001031 -0.000000301 0.000003902 8 7 -0.000001287 -0.000002509 0.000004915 9 7 -0.000000209 0.000005693 0.000001751 10 6 0.000000032 -0.000000439 -0.000000229 11 6 0.000000532 -0.000000746 -0.000002112 12 6 -0.000000379 -0.000001981 0.000001254 13 6 0.000000174 -0.000000372 -0.000000646 14 6 0.000000904 0.000001047 -0.000003448 15 6 0.000000373 -0.000001113 -0.000001680 16 6 0.000000206 -0.000002159 -0.000001058 17 6 0.000000165 0.000001325 -0.000000322 18 6 0.000000216 -0.000000590 -0.000001105 19 6 0.000000353 -0.000002138 -0.000001436 20 6 0.000000220 0.000001339 -0.000000686 21 6 -0.000001033 -0.000003236 0.000003473 22 6 0.000000291 -0.000002524 -0.000001417 23 6 0.000000262 -0.000000380 -0.000001345 24 6 0.000000165 0.000000756 -0.000000444 25 6 -0.000001449 -0.000000648 0.000005181 26 6 0.000000124 0.000000086 -0.000000379 27 6 0.000000107 0.000002711 0.000000044 28 6 0.000000040 0.000001359 0.000000136 29 6 0.000000028 0.000004005 0.000000647 30 6 -0.000000062 0.000003301 0.000000695 31 6 -0.000000286 0.000004560 0.000001389 32 1 0.000000639 -0.000002008 -0.000002827 33 1 -0.000000538 -0.000001690 0.000001716 34 1 -0.000000286 -0.000003498 0.000000642 35 1 0.000000811 0.000002363 -0.000002816 36 1 0.000000997 0.000001363 -0.000003678 37 1 0.000001269 0.000000763 -0.000004824 38 1 -0.000000430 0.000001529 0.000001857 39 1 0.000000072 0.000002636 0.000000059 40 1 0.000000335 -0.000003510 -0.000001916 41 1 0.000000247 0.000002667 -0.000000524 42 1 -0.000000878 -0.000004686 0.000002802 43 1 0.000000231 -0.000003515 -0.000001354 44 1 -0.000001565 0.000000334 0.000006223 45 1 0.000000146 -0.000001440 -0.000000804 46 1 0.000000109 0.000003211 0.000000000 47 1 -0.000000048 0.000000817 0.000000230 48 1 -0.000000063 0.000005486 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= 4.87D-11 DEPred=-6.16D-12 R=-7.89D+00 Trust test=-7.89D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00149 0.00235 0.00340 0.00367 0.00600 Eigenvalues --- 0.00759 0.00963 0.01399 0.01447 0.01589 Eigenvalues --- 0.01861 0.01932 0.01939 0.02107 0.02122 Eigenvalues --- 0.02180 0.02188 0.02209 0.02221 0.02231 Eigenvalues --- 0.02243 0.02253 0.02255 0.02279 0.02289 Eigenvalues --- 0.02304 0.02316 0.02324 0.02332 0.02481 Eigenvalues --- 0.02518 0.02596 0.02725 0.03151 0.04098 Eigenvalues --- 0.04911 0.05216 0.05478 0.05581 0.05681 Eigenvalues --- 0.05796 0.06079 0.06332 0.06555 0.06898 Eigenvalues --- 0.07860 0.08201 0.08567 0.09246 0.12917 Eigenvalues --- 0.14697 0.15376 0.15712 0.15985 0.15996 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16042 0.16136 0.16217 0.16931 0.17358 Eigenvalues --- 0.18852 0.19280 0.20875 0.22102 0.22385 Eigenvalues --- 0.22485 0.22789 0.23571 0.23954 0.24248 Eigenvalues --- 0.24724 0.24923 0.24976 0.25107 0.25137 Eigenvalues --- 0.25367 0.25628 0.25929 0.26230 0.27970 Eigenvalues --- 0.28948 0.29561 0.30420 0.31974 0.32676 Eigenvalues --- 0.32995 0.33680 0.34050 0.34520 0.34970 Eigenvalues --- 0.35011 0.35037 0.35315 0.35705 0.35887 Eigenvalues --- 0.35940 0.35964 0.36048 0.36143 0.36183 Eigenvalues --- 0.36191 0.36267 0.36511 0.36615 0.36666 Eigenvalues --- 0.38661 0.40223 0.41833 0.42550 0.42932 Eigenvalues --- 0.43989 0.44322 0.45194 0.45990 0.46694 Eigenvalues --- 0.47247 0.47619 0.48026 0.48283 0.48344 Eigenvalues --- 0.48835 0.49149 0.50365 0.52844 0.53020 Eigenvalues --- 0.53917 0.54733 0.55896 0.56874 0.60894 Eigenvalues --- 0.65920 0.66349 1.28832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.45627878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48572438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90842 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81956 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 -0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00000 0.00002 0.00002 1.85360 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17797 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97344 0.00000 0.00000 0.00002 0.00002 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00004 0.00004 -3.03716 D90 0.10459 0.00000 0.00000 0.00004 0.00004 0.10463 D91 0.10995 0.00000 0.00000 0.00005 0.00005 0.11000 D92 -3.03144 0.00000 0.00000 0.00005 0.00005 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.117257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589738 2.604816 2 9 0 -3.553210 -0.922572 1.742787 3 9 0 -6.929473 -0.949141 -1.488806 4 8 0 -0.781925 0.296168 -1.225499 5 7 0 -2.162957 1.985912 0.796591 6 7 0 1.557648 -1.052118 0.242965 7 7 0 -1.952314 2.722396 -0.314900 8 7 0 -3.770000 3.465090 0.788665 9 7 0 8.637557 0.813714 -1.740336 10 6 0 -1.499928 -0.193393 -0.121944 11 6 0 -0.867510 -1.557393 0.270763 12 6 0 -1.362003 0.809636 1.042953 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773080 -2.484149 -0.937953 15 6 0 0.486262 -1.378414 0.890780 16 6 0 -3.928669 -0.756603 0.453169 17 6 0 -3.409645 -0.235983 -1.795242 18 6 0 2.649078 -0.943737 1.072461 19 6 0 -5.261913 -0.947327 0.151717 20 6 0 -4.738706 -0.418101 -2.151151 21 6 0 -3.256396 2.432418 1.429534 22 6 0 2.388543 -1.197901 2.391558 23 6 0 -5.642528 -0.770700 -1.166581 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940965 3.596730 -0.270633 26 6 0 5.117473 -0.564226 1.250493 27 6 0 4.009606 -0.218076 -0.859906 28 6 0 6.324766 -0.207232 0.682293 29 6 0 5.212684 0.139719 -1.438536 30 6 0 6.379296 0.147874 -0.669328 31 6 0 7.625296 0.515441 -1.260752 32 1 0 -1.527381 -1.994835 1.021249 33 1 0 -0.315921 1.101866 1.117520 34 1 0 -1.683419 0.381067 1.987337 35 1 0 -0.090132 -2.060886 -1.669899 36 1 0 -1.751065 -2.613710 -1.398586 37 1 0 -0.399897 -3.460450 -0.633886 38 1 0 -1.005500 1.237541 -1.313785 39 1 0 -2.679810 0.034308 -2.543599 40 1 0 -5.973246 -1.219415 0.915825 41 1 0 -5.075240 -0.290692 -3.168994 42 1 0 -3.627179 1.983685 2.335885 43 1 0 3.062510 -1.175397 3.230307 44 1 0 -3.059323 4.354089 -1.027045 45 1 0 5.093028 -0.845668 2.293870 46 1 0 3.100949 -0.226656 -1.443261 47 1 0 7.228196 -0.204252 1.274662 48 1 0 5.256829 0.414249 -2.482566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531206 4.239820 6.277935 0.000000 5 N 4.945551 3.359668 6.046259 2.975119 0.000000 6 N 2.557852 5.327956 8.662612 3.073738 4.835187 7 N 5.860535 4.481377 6.295264 2.843516 1.349886 8 N 7.010924 4.495434 5.886814 4.798699 2.184174 9 N 9.332348 12.796939 15.668546 9.447728 11.156216 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549326 2.879531 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824840 14 C 3.953262 4.165815 6.368741 2.795160 4.992179 15 C 1.744967 4.153437 7.799988 2.981804 4.283214 16 C 5.204050 1.353378 3.579548 3.718635 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238442 9.915077 4.311585 5.640445 19 C 6.511870 2.334905 2.339247 4.849051 4.315470 20 C 7.345988 4.101542 2.349503 4.125909 4.593795 21 C 5.787716 3.382630 5.783004 4.211385 1.339997 22 C 1.711771 5.983405 10.096758 5.036587 5.778991 23 C 7.455128 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608434 11.058022 5.102003 6.627951 25 C 6.977620 4.985258 6.169042 4.057947 2.083026 26 C 4.699343 8.692037 12.360454 6.455517 7.727476 27 C 4.960115 8.029104 10.981504 4.832895 6.760331 28 C 6.069808 9.960461 13.451355 7.375510 8.767234 29 C 6.275435 9.385637 12.190985 6.000433 7.924916 30 C 6.751811 10.277102 13.379025 7.184316 8.859875 31 C 8.175441 11.663967 14.630048 8.410154 10.109641 32 H 2.791835 2.402987 6.047846 3.294279 4.037422 33 H 3.250102 3.869024 7.398555 2.521120 2.072697 34 H 3.180972 2.292465 6.432270 3.337995 2.055081 35 H 4.379217 4.993505 6.931475 2.496351 5.172693 36 H 4.822952 3.996986 5.440114 3.071902 5.113217 37 H 3.908816 4.693909 7.047902 3.822058 5.900636 38 H 5.136293 4.527642 6.317092 0.971578 2.520606 39 H 6.388345 4.477896 4.487694 2.325495 3.902918 40 H 6.928406 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421272 42 H 5.646092 2.967080 5.842505 4.860724 2.124471 43 H 2.444568 6.785601 11.052644 6.066250 6.574371 44 H 7.932428 5.979887 6.581453 4.657537 3.120478 45 H 4.431103 8.664124 12.603963 6.942969 7.931520 46 H 4.882444 7.410333 10.056511 3.923962 6.133605 47 H 6.770411 10.815444 14.444071 8.406144 9.655005 48 H 7.094787 9.861921 12.302534 6.169337 8.262943 6 7 8 9 10 6 N 0.000000 7 N 5.184400 0.000000 8 N 7.006196 2.252428 0.000000 9 N 7.585508 10.854506 12.937276 0.000000 10 C 3.196770 2.956976 4.400787 10.315138 0.000000 11 C 2.477391 4.453807 5.823916 10.000649 1.553920 12 C 3.553937 2.418860 3.593681 10.379688 1.543397 13 C 4.630221 3.287090 4.147059 11.736183 1.526371 14 C 2.979525 5.374653 6.881582 10.003989 2.538059 15 C 1.293832 4.921073 6.448699 8.841483 2.524844 16 C 5.498289 4.074229 4.237974 12.852525 2.558660 17 C 5.430871 3.614863 4.528175 12.092972 2.539440 18 C 1.375147 6.044676 7.792487 6.845608 4.382222 19 C 6.820976 4.963672 4.701162 14.137765 3.846536 20 C 6.765932 4.582415 4.965892 13.439142 3.828558 21 C 6.060112 2.197218 1.319437 12.415087 3.519537 22 C 2.308266 6.444895 7.889258 7.756889 4.737820 23 C 7.342244 5.152161 5.027053 14.379165 4.311112 24 C 2.445947 6.802157 8.711628 5.379324 5.490860 25 C 6.489460 1.320549 1.351569 11.998641 4.057551 26 C 3.731689 7.951995 9.769127 4.820246 6.768390 27 C 2.814969 6.669925 8.763890 4.822622 5.558792 28 C 4.861302 8.836695 10.742512 3.501494 7.865929 29 C 4.196095 7.698699 9.833978 3.503585 6.848616 30 C 5.051787 8.727514 10.776728 2.586532 7.905584 31 C 6.444747 9.874001 11.947941 1.159155 9.223288 32 H 3.318410 4.921192 5.907132 10.901389 2.133739 33 H 2.985759 2.712144 4.198051 9.402933 2.148450 34 H 3.949857 3.294604 3.911755 10.982043 2.193796 35 H 2.718794 5.308816 7.079715 9.189170 2.805569 36 H 4.010092 5.448753 6.768454 10.944748 2.747875 37 H 3.225044 6.382737 7.832263 10.058244 3.485085 38 H 3.773028 2.024604 4.126103 9.661787 1.926788 39 H 5.186647 3.566814 4.905380 11.372577 2.703401 40 H 7.562744 5.763719 5.178325 14.988809 4.705344 41 H 7.497762 5.193960 5.610046 13.831181 4.698599 42 H 6.362299 3.221417 2.146823 12.977217 3.912261 43 H 3.347241 7.273908 8.612719 7.729490 5.746109 44 H 7.221941 2.096436 2.142938 12.241734 4.891882 45 H 4.092401 8.317067 9.970032 5.620681 7.051858 46 H 2.430334 5.958655 8.112978 5.641334 4.786967 47 H 5.825667 9.765948 11.604334 3.480340 8.839162 48 H 4.823142 7.873885 10.074335 3.484221 7.183003 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377666 5.854525 4.257440 2.213532 19 C 4.438145 4.369269 2.442874 4.868144 5.811503 20 C 4.706358 4.807469 2.431242 4.633205 6.121750 21 C 4.792506 2.524201 3.430304 5.995371 5.368443 22 C 3.902421 4.462682 6.132465 4.768221 2.429731 23 C 5.048331 5.069753 2.784766 5.167176 6.493390 24 C 4.915481 5.510359 6.982247 5.285704 3.572124 25 C 5.581873 3.462156 4.001740 6.490156 6.151977 26 C 6.145427 6.626777 8.271414 6.570693 4.715974 27 C 5.182513 5.790617 6.990115 5.292945 4.101858 28 C 7.329470 7.762121 9.367884 7.628169 5.958462 29 C 6.539927 7.059255 8.253766 6.554741 5.483567 30 C 7.503859 7.955975 9.365206 7.626020 6.284214 31 C 8.875243 9.282519 10.661061 8.923814 7.692957 32 H 1.090878 2.809426 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714767 1.085744 2.893507 4.194699 3.000954 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222769 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686495 3.747832 3.732115 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039521 3.415613 5.663725 6.461513 41 H 5.580452 5.721830 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751079 6.231006 5.505673 43 H 4.934560 5.319886 7.125693 5.813688 3.485923 44 H 6.436923 4.441727 4.784913 7.210849 7.007911 45 H 6.334630 6.780284 8.538396 6.894964 4.845078 46 H 4.522986 5.212783 6.146638 4.512173 3.689293 47 H 8.269175 8.652929 10.348889 8.608949 6.854174 48 H 6.998266 7.509631 8.502992 6.866319 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740383 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188439 6.811794 4.132504 4.810822 22 C 6.622632 7.216201 1.368392 7.975534 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707617 1.466548 9.219147 9.076530 25 C 4.522273 4.151359 7.325866 5.119925 4.784046 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064142 7.477999 2.472177 9.355012 8.845354 28 C 10.270698 10.044788 3.769000 11.622409 11.422490 29 C 9.377967 8.637879 3.748474 10.650247 9.992454 30 C 10.408276 9.860953 4.259104 11.721405 11.230587 31 C 11.749456 11.073403 5.686460 13.046644 12.431124 32 H 2.760818 3.816949 4.306999 3.974932 4.781508 33 H 4.116699 4.454789 3.602463 5.440110 5.705746 34 H 2.947730 4.203393 4.621973 4.235534 5.205817 35 H 4.576345 3.790138 4.033836 5.595142 4.953744 36 H 3.408783 2.926057 5.315650 4.184056 3.783259 37 H 4.576539 4.561197 4.306008 5.529210 5.512099 38 H 3.955205 2.860592 4.879353 5.003838 4.168831 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338367 4.694726 7.039704 4.004219 5.209373 43 H 7.534220 8.247875 2.209275 8.878387 9.507500 44 H 5.391286 4.667078 8.066023 5.860537 5.182446 45 H 9.207993 9.454523 2.733926 10.574685 10.798334 46 H 7.300193 6.520109 2.654665 8.544050 7.873878 47 H 11.200695 11.071991 4.642849 12.562483 12.449444 48 H 9.714052 8.717970 4.613319 10.928736 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763759 8.794371 0.000000 24 C 7.858205 2.533826 9.730168 0.000000 25 C 2.084631 7.647182 5.213023 8.084693 0.000000 26 C 8.895707 3.025001 11.030073 1.398391 9.195966 27 C 8.066067 3.762967 9.672804 1.398285 7.950499 28 C 9.966182 4.404188 12.122375 2.416914 10.061410 29 C 9.230796 4.943139 10.896717 2.417045 8.932912 30 C 10.122792 5.206366 12.067116 2.792794 9.945895 31 C 11.372056 6.610484 13.330348 4.220170 11.050817 32 H 4.770404 4.224608 4.818666 5.677302 5.910396 33 H 3.242547 3.771767 6.090678 4.619530 3.878424 34 H 2.644511 4.386047 5.191177 5.900066 4.125571 35 H 6.310427 4.835701 5.722500 4.811631 6.487974 36 H 5.977264 5.788442 4.312076 6.337265 6.423216 37 H 6.866089 4.695512 5.916393 5.335335 7.509512 38 H 3.744337 5.583948 5.055366 5.570199 3.224897 39 H 4.676448 7.180690 3.364805 7.310548 4.233843 40 H 4.580508 8.491040 2.155721 9.946752 5.813576 41 H 5.645350 9.351514 2.135856 9.737067 5.297893 42 H 1.077179 6.805475 4.890352 8.200905 3.141137 43 H 7.495845 1.076215 9.760845 2.939876 8.430391 44 H 3.125130 8.496510 5.740721 8.695974 1.076922 45 H 9.011426 2.729076 11.279739 2.155586 9.531874 46 H 7.465886 4.019537 8.764755 2.137951 7.245555 47 H 10.812154 5.065278 13.112440 3.397100 10.965730 48 H 9.583973 5.880747 11.042278 3.397311 9.067782 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060188 7.485676 8.364496 33 H 5.684656 4.935853 6.782469 6.166411 6.994917 34 H 6.905697 6.393457 8.135126 7.703966 8.492327 35 H 6.155309 4.567263 7.079531 5.745959 6.908926 36 H 7.641650 6.262154 8.679876 7.488442 8.617478 37 H 6.510020 5.477937 7.585305 6.716378 7.679760 38 H 6.878422 5.241767 7.733337 6.315583 7.492524 39 H 8.692007 6.902667 9.568026 7.970178 9.251659 40 H 11.115094 10.188878 12.341806 11.511529 12.528667 41 H 11.112969 9.373985 12.033267 10.441317 11.732308 42 H 9.172724 8.566289 10.323551 9.787218 10.608065 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810046 8.420356 10.573014 9.292812 10.339620 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310415 3.326629 0.000000 34 H 9.860036 2.569549 1.773748 0.000000 35 H 8.144489 3.051610 4.221810 4.677293 0.000000 36 H 9.885683 2.507717 4.711255 4.520812 1.771418 37 H 8.977994 2.481677 4.887658 4.824468 1.768631 38 H 8.661113 4.021567 2.530844 3.477143 3.441560 39 H 10.395787 4.260711 4.486807 4.652141 3.443780 40 H 13.880474 4.514212 6.118362 4.702372 6.481132 41 H 12.868366 5.748873 6.554733 6.208338 5.498379 42 H 11.904190 4.686794 3.636818 2.543240 6.701907 43 H 6.621749 5.159314 4.589509 5.146980 5.893663 44 H 11.355656 6.844793 4.764701 5.173443 7.097976 45 H 4.571688 6.838857 5.868000 6.893408 6.637272 46 H 4.588434 5.533689 4.471864 5.918489 3.687650 47 H 2.665327 8.940388 7.657959 8.959207 8.104040 48 H 2.666965 8.006617 6.670006 8.255191 5.947833 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785408 0.000000 39 H 3.030780 4.588937 2.400734 0.000000 40 H 5.012721 6.203714 5.973800 4.938234 0.000000 41 H 4.425031 6.191363 4.726529 2.496964 4.284237 42 H 6.213060 6.990958 4.555219 5.339189 4.216687 43 H 6.831244 5.669366 6.558944 8.232595 9.327575 44 H 7.099283 8.264027 3.743432 4.593961 6.582525 45 H 7.975075 6.751375 7.385593 9.197417 11.158007 46 H 5.407593 4.834090 4.361601 5.890333 9.428249 47 H 9.673617 8.510769 8.750576 10.620951 13.245278 48 H 7.710651 7.101370 6.423444 7.945963 11.846203 41 42 43 44 45 41 H 0.000000 42 H 6.129712 0.000000 43 H 10.390223 7.451961 0.000000 44 H 5.497805 4.153381 9.283163 0.000000 45 H 11.556148 9.167825 2.260230 10.223834 0.000000 46 H 8.356574 8.027158 4.769049 7.688005 4.279918 47 H 13.081593 11.124407 4.703255 11.485181 2.451355 48 H 10.378814 10.227717 6.322889 9.316613 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468332173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070012890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3042 369. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003452 -0.000002037 2 9 0.000000195 -0.000003780 -0.000001510 3 9 0.000000289 -0.000000416 -0.000001636 4 8 -0.000000039 0.000001523 0.000000491 5 7 -0.000001116 -0.000001952 0.000002916 6 7 0.000000258 0.000000213 -0.000001275 7 7 -0.000000932 -0.000000418 0.000004198 8 7 -0.000001416 -0.000002510 0.000005013 9 7 -0.000000334 0.000005621 0.000001833 10 6 -0.000000074 -0.000000352 -0.000000057 11 6 0.000000428 -0.000000683 -0.000002144 12 6 -0.000000426 -0.000001903 0.000001253 13 6 -0.000000031 -0.000000497 -0.000000431 14 6 0.000000922 0.000001056 -0.000003475 15 6 0.000000564 -0.000001065 -0.000001862 16 6 0.000000208 -0.000002043 -0.000001249 17 6 0.000000325 0.000001344 -0.000000197 18 6 0.000000112 -0.000000597 -0.000001051 19 6 0.000000435 -0.000002134 -0.000001502 20 6 0.000000125 0.000001336 -0.000000810 21 6 -0.000000638 -0.000003521 0.000003357 22 6 0.000000234 -0.000002571 -0.000001303 23 6 0.000000377 -0.000000465 -0.000000941 24 6 0.000000172 0.000000749 -0.000000502 25 6 -0.000001388 -0.000000569 0.000005006 26 6 0.000000244 0.000000130 -0.000000320 27 6 0.000000099 0.000002722 -0.000000098 28 6 -0.000000023 0.000001388 0.000000105 29 6 0.000000108 0.000003945 0.000000713 30 6 -0.000000024 0.000003315 0.000000654 31 6 -0.000000203 0.000004619 0.000001285 32 1 0.000000698 -0.000002047 -0.000002784 33 1 -0.000000500 -0.000001760 0.000001729 34 1 -0.000000280 -0.000003420 0.000000515 35 1 0.000000790 0.000002339 -0.000002785 36 1 0.000001001 0.000001354 -0.000003684 37 1 0.000001263 0.000000752 -0.000004832 38 1 -0.000000394 0.000001525 0.000001853 39 1 0.000000098 0.000002687 0.000000004 40 1 0.000000402 -0.000003506 -0.000001950 41 1 0.000000203 0.000002696 -0.000000609 42 1 -0.000000921 -0.000004624 0.000002749 43 1 0.000000217 -0.000003508 -0.000001383 44 1 -0.000001603 0.000000407 0.000006194 45 1 0.000000138 -0.000001398 -0.000000745 46 1 0.000000117 0.000003178 0.000000003 47 1 -0.000000059 0.000000838 0.000000266 48 1 -0.000000079 0.000005455 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000064 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= 5.00D-12 DEPred=-1.12D-11 R=-4.48D-01 Trust test=-4.48D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00119 0.00233 0.00334 0.00381 0.00613 Eigenvalues --- 0.00760 0.00958 0.01415 0.01448 0.01593 Eigenvalues --- 0.01859 0.01934 0.01945 0.02106 0.02122 Eigenvalues --- 0.02180 0.02188 0.02209 0.02223 0.02231 Eigenvalues --- 0.02243 0.02254 0.02255 0.02279 0.02297 Eigenvalues --- 0.02303 0.02316 0.02324 0.02332 0.02479 Eigenvalues --- 0.02519 0.02600 0.02734 0.03170 0.04115 Eigenvalues --- 0.04912 0.05222 0.05484 0.05578 0.05680 Eigenvalues --- 0.05797 0.06077 0.06328 0.06587 0.06899 Eigenvalues --- 0.07869 0.08250 0.08586 0.09236 0.13018 Eigenvalues --- 0.14783 0.15453 0.15724 0.15985 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16016 0.16029 Eigenvalues --- 0.16041 0.16137 0.16222 0.16951 0.17352 Eigenvalues --- 0.18877 0.19234 0.20950 0.22110 0.22443 Eigenvalues --- 0.22539 0.22842 0.23581 0.23956 0.24265 Eigenvalues --- 0.24739 0.24925 0.24979 0.25107 0.25136 Eigenvalues --- 0.25376 0.25602 0.25931 0.26259 0.27897 Eigenvalues --- 0.29007 0.29603 0.30455 0.31953 0.32735 Eigenvalues --- 0.32979 0.33700 0.34113 0.34578 0.34970 Eigenvalues --- 0.35010 0.35038 0.35325 0.35738 0.35886 Eigenvalues --- 0.35941 0.35967 0.36050 0.36146 0.36181 Eigenvalues --- 0.36206 0.36303 0.36523 0.36625 0.36694 Eigenvalues --- 0.38672 0.40166 0.41848 0.42638 0.42926 Eigenvalues --- 0.43924 0.44746 0.45395 0.45955 0.46586 Eigenvalues --- 0.47238 0.47508 0.48003 0.48279 0.48350 Eigenvalues --- 0.48885 0.49164 0.50345 0.52831 0.53028 Eigenvalues --- 0.53993 0.54740 0.55971 0.57000 0.60895 Eigenvalues --- 0.65989 0.66389 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.42807168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32759 0.67241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 -0.00000 0.00000 0.00000 1.96349 D14 -2.24632 -0.00000 -0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00001 0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96976 D34 -0.81955 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 0.00000 -0.00001 1.18634 D37 -2.94664 0.00000 -0.00001 0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 0.00000 -0.00001 1.85359 D64 -1.27817 -0.00000 -0.00001 0.00000 -0.00001 -1.27819 D65 -2.27088 -0.00000 -0.00001 0.00000 -0.00001 -2.27089 D66 0.88053 -0.00000 -0.00001 0.00000 -0.00001 0.88051 D67 -0.17794 -0.00000 -0.00001 0.00000 -0.00001 -0.17796 D68 2.97346 -0.00000 -0.00001 0.00000 -0.00001 2.97345 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00003 -0.00000 -0.00003 -3.03719 D90 0.10463 -0.00000 -0.00003 -0.00000 -0.00003 0.10460 D91 0.11000 -0.00000 -0.00003 -0.00000 -0.00003 0.10996 D92 -3.03140 -0.00000 -0.00003 -0.00000 -0.00003 -3.03143 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.745945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589717 2.604816 2 9 0 -3.553214 -0.922592 1.742779 3 9 0 -6.929467 -0.949148 -1.488824 4 8 0 -0.781925 0.296187 -1.225487 5 7 0 -2.162974 1.985910 0.796609 6 7 0 1.557652 -1.052114 0.242962 7 7 0 -1.952329 2.722404 -0.314875 8 7 0 -3.770022 3.465082 0.788687 9 7 0 8.637573 0.813669 -1.740349 10 6 0 -1.499930 -0.193385 -0.121939 11 6 0 -0.867507 -1.557385 0.270760 12 6 0 -1.362016 0.809636 1.042966 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773074 -2.484134 -0.937960 15 6 0 0.486265 -1.378404 0.890777 16 6 0 -3.928670 -0.756613 0.453161 17 6 0 -3.409642 -0.235969 -1.795243 18 6 0 2.649082 -0.943727 1.072458 19 6 0 -5.261912 -0.947341 0.151704 20 6 0 -4.738701 -0.418091 -2.151158 21 6 0 -3.256418 2.432406 1.429550 22 6 0 2.388544 -1.197882 2.391557 23 6 0 -5.642524 -0.770703 -1.166594 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940984 3.596733 -0.270606 26 6 0 5.117472 -0.564186 1.250499 27 6 0 4.009622 -0.218124 -0.859922 28 6 0 6.324767 -0.207204 0.682297 29 6 0 5.212702 0.139659 -1.438555 30 6 0 6.379307 0.147852 -0.669337 31 6 0 7.625309 0.515406 -1.260763 32 1 0 -1.527375 -1.994834 1.021246 33 1 0 -0.315936 1.101871 1.117540 34 1 0 -1.683434 0.381059 1.987345 35 1 0 -0.090130 -2.060864 -1.669905 36 1 0 -1.751059 -2.613698 -1.398591 37 1 0 -0.399885 -3.460434 -0.633899 38 1 0 -1.005504 1.237560 -1.313767 39 1 0 -2.679806 0.034333 -2.543595 40 1 0 -5.973246 -1.219440 0.915807 41 1 0 -5.075232 -0.290673 -3.169001 42 1 0 -3.627203 1.983665 2.335896 43 1 0 3.062511 -1.175376 3.230306 44 1 0 -3.059341 4.354099 -1.027012 45 1 0 5.093020 -0.845587 2.293887 46 1 0 3.100970 -0.226732 -1.443286 47 1 0 7.228191 -0.204193 1.274674 48 1 0 5.256854 0.414151 -2.482595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531195 4.239820 6.277936 0.000000 5 N 4.945538 3.359671 6.046257 2.975119 0.000000 6 N 2.557852 5.327962 8.662614 3.073740 4.835202 7 N 5.860520 4.481381 6.295264 2.843516 1.349886 8 N 7.010912 4.495440 5.886813 4.798699 2.184174 9 N 9.332349 12.796955 15.668552 9.447741 11.156259 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549314 2.879532 6.363945 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953267 4.165808 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204050 1.353377 3.579548 3.718636 3.279797 17 C 6.195069 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238449 9.915079 4.311583 5.640457 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787705 3.382635 5.783002 4.211385 1.339997 22 C 1.711771 5.983410 10.096760 5.036579 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608444 11.058024 5.102006 6.627973 25 C 6.977606 4.985263 6.169043 4.057948 2.083026 26 C 4.699343 8.692041 12.360454 6.455512 7.727477 27 C 4.960117 8.029123 10.981510 4.832916 6.760385 28 C 6.069808 9.960468 13.451356 7.375508 8.767245 29 C 6.275437 9.385656 12.190992 6.000454 7.924973 30 C 6.751812 10.277116 13.379029 7.184326 8.859911 31 C 8.175441 11.663983 14.630052 8.410166 10.109681 32 H 2.791836 2.402985 6.047851 3.294280 4.037421 33 H 3.250084 3.869024 7.398554 2.521121 2.072697 34 H 3.180964 2.292465 6.432267 3.337995 2.055081 35 H 4.379222 4.993499 6.931467 2.496353 5.172693 36 H 4.822956 3.996975 5.440108 3.071908 5.113216 37 H 3.908827 4.693903 7.047900 3.822059 5.900636 38 H 5.136279 4.527644 6.317094 0.971578 2.520606 39 H 6.388341 4.477896 4.487694 2.325495 3.902913 40 H 6.928409 2.574598 2.601858 5.816535 4.980628 41 H 8.294217 5.180873 2.587425 4.749120 5.421267 42 H 5.646085 2.967085 5.842501 4.860724 2.124471 43 H 2.444568 6.785607 11.052647 6.066241 6.574368 44 H 7.932413 5.979893 6.581456 4.657538 3.120478 45 H 4.431102 8.664122 12.603960 6.942955 7.931499 46 H 4.882447 7.410358 10.056522 3.923998 6.133680 47 H 6.770410 10.815448 14.444070 8.406138 9.655003 48 H 7.094788 9.861946 12.302544 6.169367 8.263018 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585509 10.854550 12.937327 0.000000 10 C 3.196777 2.956977 4.400788 10.315153 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553953 2.418860 3.593681 10.379722 1.543397 13 C 4.630225 3.287090 4.147060 11.736194 1.526371 14 C 2.979520 5.374654 6.881582 10.003979 2.538059 15 C 1.293832 4.921073 6.448702 8.841483 2.524844 16 C 5.498294 4.074231 4.237977 12.852538 2.558660 17 C 5.430873 3.614861 4.528172 12.092979 2.539440 18 C 1.375147 6.044683 7.792498 6.845608 4.382225 19 C 6.820980 4.963674 4.701165 14.137776 3.846536 20 C 6.765933 4.582413 4.965889 13.439147 3.828558 21 C 6.060127 2.197218 1.319437 12.415135 3.519537 22 C 2.308266 6.444889 7.889256 7.756890 4.737817 23 C 7.342246 5.152161 5.027053 14.379172 4.311112 24 C 2.445947 6.802175 8.711650 5.379324 5.490867 25 C 6.489473 1.320549 1.351569 11.998690 4.057552 26 C 3.731691 7.951990 9.769126 4.820246 6.768389 27 C 2.814968 6.669980 8.763947 4.822622 5.558812 28 C 4.861304 8.836700 10.742522 3.501494 7.865932 29 C 4.196094 7.698759 9.834041 3.503585 6.848637 30 C 5.051787 8.727549 10.776768 2.586531 7.905597 31 C 6.444747 9.874041 11.947988 1.159155 9.223302 32 H 3.318409 4.921192 5.907133 10.901388 2.133739 33 H 2.985778 2.712144 4.198050 9.402973 2.148451 34 H 3.949874 3.294604 3.911755 10.982078 2.193796 35 H 2.718791 5.308817 7.079715 9.189162 2.805569 36 H 4.010089 5.448755 6.768453 10.944739 2.747876 37 H 3.225034 6.382738 7.832263 10.058222 3.485085 38 H 3.773033 2.024605 4.126103 9.661810 1.926789 39 H 5.186648 3.566811 4.905376 11.372582 2.703402 40 H 7.562747 5.763722 5.178330 14.988820 4.705343 41 H 7.497762 5.193957 5.610041 13.831184 4.698599 42 H 6.362315 3.221417 2.146823 12.977264 3.912261 43 H 3.347241 7.273900 8.612715 7.729491 5.746106 44 H 7.221953 2.096436 2.142938 12.241785 4.891884 45 H 4.092404 8.317039 9.970005 5.620680 7.051849 46 H 2.430332 5.958737 8.113059 5.641334 4.786999 47 H 5.825668 9.765940 11.604330 3.480340 8.839160 48 H 4.823141 7.873967 10.074421 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480494 0.000000 16 C 3.169420 3.064101 1.389564 3.857115 4.479931 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377677 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868138 5.811505 20 C 4.706360 4.807467 2.431242 4.633204 6.121751 21 C 4.792507 2.524201 3.430304 5.995370 5.368447 22 C 3.902421 4.462682 6.132464 4.768224 2.429731 23 C 5.048331 5.069751 2.784765 5.167172 6.493391 24 C 4.915482 5.510378 6.982252 5.285700 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151978 26 C 6.145429 6.626780 8.271414 6.570698 4.715975 27 C 5.182513 5.790661 6.990129 5.292926 4.101858 28 C 7.329472 7.762131 9.367886 7.628171 5.958463 29 C 6.539927 7.059300 8.253782 6.554723 5.483567 30 C 7.503860 7.956005 9.365216 7.626011 6.284214 31 C 8.875243 9.282551 10.661072 8.923804 7.692957 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158544 2.616622 34 H 2.714768 1.085744 2.893505 4.194699 3.000961 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706561 3.898857 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663717 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751078 6.231004 5.505678 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007912 45 H 6.334633 6.780269 8.538390 6.894978 4.845080 46 H 4.522986 5.212845 6.146660 4.512143 3.689293 47 H 8.269177 8.652930 10.348888 8.608956 6.854175 48 H 6.998265 7.509689 8.503012 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188436 6.811807 4.132504 4.810818 22 C 6.622635 7.216199 1.368392 7.975537 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707619 1.466548 9.219153 9.076531 25 C 4.522277 4.151357 7.325874 5.119928 4.784044 26 C 9.083251 9.060681 2.503737 10.444413 10.427691 27 C 8.064157 7.478009 2.472178 9.355024 8.845361 28 C 10.270702 10.044788 3.769000 11.622413 11.422489 29 C 9.377983 8.637889 3.748475 10.650259 9.992462 30 C 10.408287 9.860958 4.259105 11.721413 11.230591 31 C 11.749468 11.073409 5.686461 13.046653 12.431129 32 H 2.760820 3.816954 4.306999 3.974935 4.781514 33 H 4.116699 4.454789 3.602476 5.440110 5.705745 34 H 2.947728 4.203390 4.621988 4.235532 5.205814 35 H 4.576338 3.790133 4.033836 5.595134 4.953738 36 H 3.408774 2.926059 5.315649 4.184047 3.783259 37 H 4.576535 4.561199 4.306003 5.529206 5.512100 38 H 3.955207 2.860592 4.879352 5.003840 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338367 4.694722 7.039720 4.004218 5.209368 43 H 7.534222 8.247872 2.209275 8.878390 9.507499 44 H 5.391291 4.667077 8.066029 5.860542 5.182446 45 H 9.207990 9.454516 2.733927 10.574683 10.798329 46 H 7.300214 6.520125 2.654666 8.544066 7.873890 47 H 11.200696 11.071987 4.642849 12.562484 12.449441 48 H 9.714072 8.717985 4.613319 10.928753 10.035616 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858228 2.533826 9.730172 0.000000 25 C 2.084631 7.647177 5.213024 8.084712 0.000000 26 C 8.895709 3.025000 11.030072 1.398391 9.195962 27 C 8.066122 3.762969 9.672813 1.398286 7.950556 28 C 9.966195 4.404187 12.122376 2.416914 10.061417 29 C 9.230856 4.943141 10.896726 2.417045 8.932975 30 C 10.122830 5.206367 12.067121 2.792795 9.945933 31 C 11.372100 6.610484 13.330354 4.220170 11.050861 32 H 4.770404 4.224608 4.818671 5.677302 5.910397 33 H 3.242547 3.771763 6.090677 4.619554 3.878423 34 H 2.644511 4.386052 5.191174 5.900088 4.125571 35 H 6.310426 4.835705 5.722492 4.811629 6.487975 36 H 5.977262 5.788443 4.312070 6.337261 6.423218 37 H 6.866089 4.695516 5.916391 5.335325 7.509513 38 H 3.744337 5.583938 5.055367 5.570205 3.224898 39 H 4.676443 7.180686 3.364805 7.310548 4.233839 40 H 4.580510 8.491045 2.155722 9.946759 5.813581 41 H 5.645344 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805480 4.890348 8.200930 3.141137 43 H 7.495844 1.076215 9.760847 2.939877 8.430383 44 H 3.125130 8.496503 5.740724 8.695992 1.076922 45 H 9.011405 2.729073 11.279736 2.155586 9.531844 46 H 7.465962 4.019540 8.764768 2.137951 7.245638 47 H 10.812154 5.065276 13.112438 3.397100 10.965722 48 H 9.584051 5.880749 11.042291 3.397311 9.067870 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684658 4.935908 6.782481 6.166466 6.994952 34 H 6.905704 6.393500 8.135140 7.704009 8.492358 35 H 6.155317 4.567245 7.079535 5.745942 6.908920 36 H 7.641655 6.262139 8.679878 7.488427 8.617472 37 H 6.510026 5.477902 7.585304 6.716344 7.679741 38 H 6.878414 5.241800 7.733336 6.315618 7.492541 39 H 8.692003 6.902676 9.568023 7.970187 9.251662 40 H 11.115098 10.188891 12.341810 11.511542 12.528676 41 H 11.112966 9.373990 12.033265 10.441322 11.732310 42 H 9.172730 8.566342 10.323566 9.787275 10.608104 43 H 2.918227 4.306195 4.251121 5.305743 5.287654 44 H 9.810039 8.420414 10.573019 9.292877 10.339658 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310453 3.326625 0.000000 34 H 9.860069 2.569547 1.773748 0.000000 35 H 8.144481 3.051610 4.221816 4.677295 0.000000 36 H 9.885675 2.507716 4.711258 4.520808 1.771418 37 H 8.977974 2.481677 4.887660 4.824468 1.768631 38 H 8.661134 4.021567 2.530844 3.477143 3.441561 39 H 10.395792 4.260716 4.486806 4.652139 3.443778 40 H 13.880485 4.514213 6.118361 4.702369 6.481123 41 H 12.868368 5.748880 6.554732 6.208335 5.498373 42 H 11.904233 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589503 5.146984 5.893667 44 H 11.355701 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838861 5.867980 6.893400 6.637288 46 H 4.588434 5.533686 4.471942 5.918544 3.687617 47 H 2.665328 8.940389 7.657960 8.959213 8.104049 48 H 2.666965 8.006614 6.670076 8.255245 5.947807 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030788 4.588941 2.400733 0.000000 40 H 5.012709 6.203708 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726529 2.496964 4.284237 42 H 6.213056 6.990957 4.555219 5.339185 4.216688 43 H 6.831246 5.669370 6.558933 8.232590 9.327580 44 H 7.099286 8.264029 3.743433 4.593957 6.582532 45 H 7.975088 6.751397 7.385571 9.197408 11.158007 46 H 5.407568 4.834038 4.361657 5.890349 9.428265 47 H 9.673624 8.510776 8.750566 10.620946 13.245281 48 H 7.710628 7.101323 6.423495 7.945977 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390221 7.451965 0.000000 44 H 5.497802 4.153381 9.283153 0.000000 45 H 11.556142 9.167809 2.260223 10.223801 0.000000 46 H 8.356582 8.027228 4.769053 7.688091 4.279919 47 H 13.081589 11.124410 4.703252 11.485170 2.451354 48 H 10.378822 10.227791 6.322893 9.316707 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461309383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062990153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2383 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000003470 -0.000002137 2 9 0.000000214 -0.000003820 -0.000001315 3 9 0.000000390 -0.000000414 -0.000001559 4 8 -0.000000084 0.000001519 0.000000537 5 7 -0.000000690 -0.000001959 0.000002739 6 7 0.000000344 0.000000232 -0.000001219 7 7 -0.000001109 -0.000000201 0.000003930 8 7 -0.000001340 -0.000002439 0.000004809 9 7 -0.000000182 0.000005705 0.000001753 10 6 0.000000056 -0.000000365 -0.000000245 11 6 0.000000590 -0.000000709 -0.000002079 12 6 -0.000000376 -0.000002010 0.000001252 13 6 0.000000150 -0.000000360 -0.000000694 14 6 0.000000919 0.000001059 -0.000003454 15 6 0.000000341 -0.000001120 -0.000001776 16 6 0.000000278 -0.000002077 -0.000001047 17 6 0.000000087 0.000001303 -0.000000403 18 6 0.000000340 -0.000000547 -0.000001048 19 6 0.000000219 -0.000002167 -0.000001462 20 6 0.000000286 0.000001340 -0.000000658 21 6 -0.000001087 -0.000003239 0.000003557 22 6 0.000000312 -0.000002535 -0.000001506 23 6 0.000000311 -0.000000375 -0.000001406 24 6 0.000000116 0.000000726 -0.000000439 25 6 -0.000001292 -0.000000767 0.000005197 26 6 0.000000096 0.000000084 -0.000000426 27 6 0.000000102 0.000002714 0.000000074 28 6 -0.000000012 0.000001346 0.000000130 29 6 0.000000030 0.000003993 0.000000682 30 6 -0.000000000 0.000003319 0.000000696 31 6 -0.000000338 0.000004543 0.000001374 32 1 0.000000629 -0.000002034 -0.000002781 33 1 -0.000000494 -0.000001724 0.000001718 34 1 -0.000000301 -0.000003485 0.000000641 35 1 0.000000804 0.000002359 -0.000002804 36 1 0.000000993 0.000001360 -0.000003685 37 1 0.000001263 0.000000764 -0.000004826 38 1 -0.000000424 0.000001472 0.000001895 39 1 0.000000060 0.000002644 0.000000098 40 1 0.000000335 -0.000003514 -0.000001881 41 1 0.000000241 0.000002667 -0.000000492 42 1 -0.000000927 -0.000004716 0.000002878 43 1 0.000000228 -0.000003510 -0.000001363 44 1 -0.000001584 0.000000316 0.000006262 45 1 0.000000149 -0.000001441 -0.000000787 46 1 0.000000115 0.000003221 -0.000000005 47 1 -0.000000047 0.000000809 0.000000238 48 1 -0.000000071 0.000005504 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000037 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= -3.77D-11 DEPred=-2.75D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00232 0.00346 0.00361 0.00598 Eigenvalues --- 0.00761 0.00971 0.01400 0.01450 0.01587 Eigenvalues --- 0.01862 0.01931 0.01941 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02219 0.02230 Eigenvalues --- 0.02243 0.02252 0.02255 0.02278 0.02289 Eigenvalues --- 0.02304 0.02316 0.02324 0.02332 0.02478 Eigenvalues --- 0.02518 0.02594 0.02736 0.03136 0.04073 Eigenvalues --- 0.04902 0.05220 0.05473 0.05584 0.05680 Eigenvalues --- 0.05796 0.06083 0.06335 0.06487 0.06896 Eigenvalues --- 0.07851 0.08143 0.08569 0.09246 0.12806 Eigenvalues --- 0.14676 0.15288 0.15715 0.15985 0.15995 Eigenvalues --- 0.16002 0.16003 0.16008 0.16014 0.16027 Eigenvalues --- 0.16042 0.16136 0.16215 0.16946 0.17351 Eigenvalues --- 0.18833 0.19290 0.20847 0.22081 0.22304 Eigenvalues --- 0.22480 0.22784 0.23569 0.23953 0.24260 Eigenvalues --- 0.24721 0.24939 0.24980 0.25107 0.25137 Eigenvalues --- 0.25384 0.25632 0.25934 0.26240 0.28005 Eigenvalues --- 0.28911 0.29559 0.30467 0.31979 0.32658 Eigenvalues --- 0.33000 0.33680 0.34003 0.34532 0.34970 Eigenvalues --- 0.35010 0.35036 0.35315 0.35679 0.35877 Eigenvalues --- 0.35939 0.35960 0.36051 0.36141 0.36164 Eigenvalues --- 0.36191 0.36277 0.36512 0.36614 0.36665 Eigenvalues --- 0.38682 0.40312 0.41847 0.42662 0.42937 Eigenvalues --- 0.44016 0.44177 0.45191 0.46003 0.46567 Eigenvalues --- 0.47238 0.47590 0.48055 0.48261 0.48344 Eigenvalues --- 0.48933 0.49176 0.50362 0.52821 0.53039 Eigenvalues --- 0.53878 0.54788 0.55801 0.56809 0.60898 Eigenvalues --- 0.65913 0.66400 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.33864480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61591 0.38409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 -0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 -0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 0.00000 -0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 -0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 -0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 -0.00000 0.00000 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 -0.00000 0.00000 1.85359 D64 -1.27819 0.00000 0.00000 -0.00000 0.00000 -1.27818 D65 -2.27089 0.00000 0.00001 -0.00000 0.00000 -2.27089 D66 0.88051 0.00000 0.00000 -0.00000 0.00000 0.88052 D67 -0.17796 0.00000 0.00001 -0.00000 0.00000 -0.17795 D68 2.97345 0.00000 0.00001 -0.00000 0.00000 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00001 0.00000 0.00001 -3.03718 D90 0.10460 0.00000 0.00001 0.00000 0.00001 0.10461 D91 0.10996 0.00000 0.00001 0.00000 0.00001 0.10998 D92 -3.03143 0.00000 0.00001 0.00000 0.00001 -3.03142 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.705385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589723 2.604817 2 9 0 -3.553214 -0.922586 1.742782 3 9 0 -6.929468 -0.949145 -1.488821 4 8 0 -0.781924 0.296181 -1.225489 5 7 0 -2.162969 1.985911 0.796603 6 7 0 1.557651 -1.052116 0.242964 7 7 0 -1.952321 2.722402 -0.314882 8 7 0 -3.770015 3.465084 0.788676 9 7 0 8.637566 0.813686 -1.740347 10 6 0 -1.499930 -0.193388 -0.121939 11 6 0 -0.867508 -1.557388 0.270763 12 6 0 -1.362013 0.809635 1.042963 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484140 -0.937955 15 6 0 0.486264 -1.378407 0.890779 16 6 0 -3.928670 -0.756610 0.453164 17 6 0 -3.409642 -0.235974 -1.795242 18 6 0 2.649081 -0.943731 1.072459 19 6 0 -5.261913 -0.947336 0.151707 20 6 0 -4.738701 -0.418094 -2.151157 21 6 0 -3.256413 2.432409 1.429541 22 6 0 2.388545 -1.197888 2.391558 23 6 0 -5.642525 -0.770702 -1.166592 24 6 0 3.943394 -0.573156 0.490919 25 6 0 -2.940975 3.596733 -0.270616 26 6 0 5.117473 -0.564202 1.250495 27 6 0 4.009615 -0.218106 -0.859916 28 6 0 6.324768 -0.207216 0.682293 29 6 0 5.212694 0.139682 -1.438549 30 6 0 6.379302 0.147860 -0.669336 31 6 0 7.625303 0.515419 -1.260762 32 1 0 -1.527377 -1.994834 1.021249 33 1 0 -0.315932 1.101868 1.117536 34 1 0 -1.683432 0.381062 1.987343 35 1 0 -0.090132 -2.060872 -1.669901 36 1 0 -1.751062 -2.613703 -1.398586 37 1 0 -0.399889 -3.460440 -0.633892 38 1 0 -1.005501 1.237554 -1.313771 39 1 0 -2.679805 0.034325 -2.543596 40 1 0 -5.973247 -1.219432 0.915811 41 1 0 -5.075233 -0.290679 -3.168999 42 1 0 -3.627200 1.983670 2.335888 43 1 0 3.062512 -1.175382 3.230307 44 1 0 -3.059331 4.354097 -1.027024 45 1 0 5.093025 -0.845619 2.293879 46 1 0 3.100961 -0.226703 -1.443276 47 1 0 7.228194 -0.204217 1.274667 48 1 0 5.256843 0.414188 -2.482585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531197 4.239820 6.277936 0.000000 5 N 4.945542 3.359671 6.046257 2.975118 0.000000 6 N 2.557851 5.327961 8.662613 3.073738 4.835197 7 N 5.860524 4.481381 6.295267 2.843516 1.349886 8 N 7.010917 4.495438 5.886811 4.798697 2.184174 9 N 9.332348 12.796950 15.668547 9.447734 11.156244 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549318 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953266 4.165809 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204052 1.353377 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238448 9.915078 4.311582 5.640453 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787711 3.382632 5.782999 4.211384 1.339997 22 C 1.711771 5.983410 10.096760 5.036580 5.778990 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608442 11.058023 5.102003 6.627966 25 C 6.977610 4.985263 6.169044 4.057946 2.083026 26 C 4.699343 8.692042 12.360454 6.455512 7.727478 27 C 4.960116 8.029117 10.981506 4.832906 6.760365 28 C 6.069808 9.960467 13.451355 7.375507 8.767242 29 C 6.275436 9.385650 12.190987 6.000444 7.924952 30 C 6.751811 10.277112 13.379026 7.184321 8.859899 31 C 8.175441 11.663978 14.630049 8.410159 10.109667 32 H 2.791836 2.402986 6.047851 3.294280 4.037421 33 H 3.250089 3.869023 7.398555 2.521121 2.072697 34 H 3.180969 2.292464 6.432267 3.337995 2.055081 35 H 4.379221 4.993500 6.931467 2.496353 5.172693 36 H 4.822954 3.996977 5.440109 3.071908 5.113215 37 H 3.908823 4.693904 7.047900 3.822059 5.900636 38 H 5.136282 4.527644 6.317094 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902914 40 H 6.928410 2.574598 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646090 2.967081 5.842497 4.860722 2.124471 43 H 2.444568 6.785607 11.052647 6.066243 6.574370 44 H 7.932417 5.979893 6.581458 4.657537 3.120478 45 H 4.431103 8.664125 12.603962 6.942959 7.931509 46 H 4.882446 7.410349 10.056516 3.923982 6.133652 47 H 6.770411 10.815449 14.444070 8.406139 9.655006 48 H 7.094787 9.861937 12.302537 6.169354 8.262990 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006206 2.252428 0.000000 9 N 7.585508 10.854531 12.937308 0.000000 10 C 3.196774 2.956977 4.400786 10.315147 0.000000 11 C 2.477391 4.453807 5.823916 10.000649 1.553921 12 C 3.553948 2.418860 3.593681 10.379711 1.543397 13 C 4.630224 3.287092 4.147059 11.736189 1.526371 14 C 2.979522 5.374655 6.881581 10.003983 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498293 4.074233 4.237975 12.852533 2.558660 17 C 5.430872 3.614864 4.528171 12.092974 2.539440 18 C 1.375147 6.044679 7.792495 6.845608 4.382224 19 C 6.820979 4.963676 4.701163 14.137771 3.846536 20 C 6.765932 4.582416 4.965888 13.439143 3.828558 21 C 6.060123 2.197218 1.319437 12.415119 3.519536 22 C 2.308266 6.444890 7.889258 7.756889 4.737818 23 C 7.342245 5.152164 5.027051 14.379168 4.311112 24 C 2.445947 6.802167 8.711643 5.379324 5.490865 25 C 6.489467 1.320549 1.351569 11.998669 4.057552 26 C 3.731690 7.951990 9.769128 4.820246 6.768390 27 C 2.814968 6.669957 8.763926 4.822621 5.558805 28 C 4.861303 8.836697 10.742520 3.501494 7.865931 29 C 4.196094 7.698734 9.834018 3.503585 6.848629 30 C 5.051787 8.727534 10.776754 2.586531 7.905592 31 C 6.444747 9.874024 11.947971 1.159155 9.223297 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985772 2.712143 4.198051 9.402961 2.148450 34 H 3.949870 3.294604 3.911755 10.982069 2.193795 35 H 2.718792 5.308817 7.079713 9.189165 2.805569 36 H 4.010090 5.448756 6.768452 10.944742 2.747876 37 H 3.225037 6.382738 7.832262 10.058230 3.485085 38 H 3.773030 2.024604 4.126101 9.661799 1.926789 39 H 5.186647 3.566813 4.905374 11.372577 2.703402 40 H 7.562746 5.763723 5.178328 14.988815 4.705343 41 H 7.497761 5.193960 5.610039 13.831179 4.698599 42 H 6.362311 3.221417 2.146823 12.977251 3.912259 43 H 3.347241 7.273901 8.612718 7.729490 5.746107 44 H 7.221947 2.096436 2.142938 12.241762 4.891883 45 H 4.092403 8.317048 9.970018 5.620680 7.051853 46 H 2.430333 5.958704 8.113028 5.641334 4.786987 47 H 5.825668 9.765941 11.604334 3.480340 8.839161 48 H 4.823141 7.873934 10.074388 3.484221 7.183020 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479931 17 C 3.532274 3.652601 1.392092 3.569407 4.868054 18 C 3.658645 4.377674 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868139 5.811504 20 C 4.706360 4.807468 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430302 5.995369 5.368446 22 C 3.902421 4.462683 6.132465 4.768223 2.429732 23 C 5.048331 5.069752 2.784765 5.167172 6.493391 24 C 4.915482 5.510372 6.982250 5.285701 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626781 8.271414 6.570696 4.715975 27 C 5.182513 5.790647 6.990123 5.292933 4.101858 28 C 7.329471 7.762130 9.367885 7.628170 5.958463 29 C 6.539927 7.059285 8.253775 6.554730 5.483567 30 C 7.503860 7.955996 9.365212 7.626014 6.284214 31 C 8.875243 9.282540 10.661067 8.923807 7.692957 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616621 34 H 2.714768 1.085744 2.893505 4.194699 3.000960 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706560 3.898857 2.123257 3.543496 4.880035 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580454 5.721829 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751075 6.231003 5.505678 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780277 8.538393 6.894972 4.845079 46 H 4.522986 5.212823 6.146651 4.512154 3.689293 47 H 8.269176 8.652932 10.348888 8.608953 6.854175 48 H 6.998265 7.509668 8.503003 6.866303 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740382 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188434 6.811804 4.132502 4.810816 22 C 6.622635 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707617 1.466548 9.219151 9.076529 25 C 4.522277 4.151358 7.325870 5.119929 4.784045 26 C 9.083251 9.060681 2.503737 10.444413 10.427691 27 C 8.064151 7.478003 2.472178 9.355019 8.845357 28 C 10.270702 10.044786 3.769000 11.622412 11.422488 29 C 9.377977 8.637883 3.748474 10.650254 9.992456 30 C 10.408283 9.860954 4.259105 11.721410 11.230587 31 C 11.749463 11.073404 5.686460 13.046649 12.431124 32 H 2.760820 3.816954 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602472 5.440110 5.705745 34 H 2.947728 4.203390 4.621986 4.235532 5.205814 35 H 4.576339 3.790133 4.033836 5.595135 4.953738 36 H 3.408775 2.926059 5.315649 4.184048 3.783259 37 H 4.576536 4.561198 4.306005 5.529207 5.512100 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338363 4.694719 7.039718 4.004214 5.209364 43 H 7.534223 8.247873 2.209275 8.878391 9.507500 44 H 5.391292 4.667079 8.066025 5.860543 5.182448 45 H 9.207992 9.454518 2.733927 10.574685 10.798331 46 H 7.300206 6.520117 2.654666 8.544059 7.873883 47 H 11.200697 11.071987 4.642849 12.562485 12.449441 48 H 9.714064 8.717977 4.613319 10.928745 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763755 8.794373 0.000000 24 C 7.858222 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213025 8.084704 0.000000 26 C 8.895712 3.025001 11.030072 1.398391 9.195963 27 C 8.066102 3.762968 9.672808 1.398286 7.950533 28 C 9.966194 4.404187 12.122375 2.416914 10.061413 29 C 9.230835 4.943140 10.896721 2.417045 8.932950 30 C 10.122818 5.206366 12.067118 2.792795 9.945917 31 C 11.372085 6.610484 13.330350 4.220170 11.050842 32 H 4.770403 4.224608 4.818671 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619547 3.878423 34 H 2.644511 4.386053 5.191174 5.900084 4.125571 35 H 6.310424 4.835704 5.722493 4.811630 6.487973 36 H 5.977260 5.788443 4.312071 6.337263 6.423218 37 H 6.866087 4.695514 5.916391 5.335328 7.509512 38 H 3.744335 5.583940 5.055368 5.570201 3.224896 39 H 4.676441 7.180687 3.364805 7.310546 4.233839 40 H 4.580508 8.491045 2.155722 9.946757 5.813581 41 H 5.645343 9.351513 2.135856 9.737065 5.297891 42 H 1.077179 6.805483 4.890344 8.200925 3.141137 43 H 7.495847 1.076215 9.760847 2.939877 8.430385 44 H 3.125130 8.496504 5.740726 8.695983 1.076922 45 H 9.011418 2.729074 11.279738 2.155586 9.531855 46 H 7.465934 4.019539 8.764761 2.137951 7.245605 47 H 10.812158 5.065277 13.112438 3.397100 10.965724 48 H 9.584022 5.880748 11.042284 3.397311 9.067834 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111778 8.060189 7.485674 8.364496 33 H 5.684660 4.935890 6.782479 6.166448 6.994941 34 H 6.905706 6.393487 8.135139 7.703996 8.492350 35 H 6.155314 4.567252 7.079534 5.745949 6.908922 36 H 7.641653 6.262145 8.679877 7.488433 8.617474 37 H 6.510023 5.477915 7.585303 6.716356 7.679747 38 H 6.878415 5.241786 7.733335 6.315603 7.492533 39 H 8.692003 6.902670 9.568022 7.970181 9.251658 40 H 11.115098 10.188886 12.341810 11.511537 12.528673 41 H 11.112965 9.373985 12.033263 10.441317 11.732306 42 H 9.172733 8.566326 10.323566 9.787257 10.608094 43 H 2.918229 4.306194 4.251121 5.305742 5.287653 44 H 9.810039 8.420389 10.573014 9.292849 10.339640 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310442 3.326625 0.000000 34 H 9.860060 2.569547 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677295 0.000000 36 H 9.885678 2.507716 4.711257 4.520809 1.771418 37 H 8.977981 2.481677 4.887659 4.824468 1.768631 38 H 8.661124 4.021567 2.530844 3.477143 3.441561 39 H 10.395787 4.260716 4.486807 4.652139 3.443777 40 H 13.880480 4.514213 6.118361 4.702369 6.481124 41 H 12.868364 5.748879 6.554733 6.208335 5.498373 42 H 11.904221 4.686792 3.636819 2.543240 6.701904 43 H 6.621750 5.159314 4.589505 5.146985 5.893666 44 H 11.355681 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867989 6.893408 6.637282 46 H 4.588434 5.533687 4.471915 5.918526 3.687630 47 H 2.665328 8.940389 7.657962 8.959215 8.104045 48 H 2.666965 8.006615 6.670053 8.255227 5.947817 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030786 4.588940 2.400734 0.000000 40 H 5.012711 6.203709 5.973802 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213053 6.990956 4.555217 5.339182 4.216683 43 H 6.831245 5.669369 6.558935 8.232591 9.327581 44 H 7.099286 8.264028 3.743432 4.593959 6.582533 45 H 7.975083 6.751388 7.385578 9.197410 11.158009 46 H 5.407578 4.834058 4.361634 5.890340 9.428258 47 H 9.673621 8.510772 8.750568 10.620946 13.245281 48 H 7.710637 7.101340 6.423474 7.945968 11.846212 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.390222 7.451969 0.000000 44 H 5.497805 4.153381 9.283155 0.000000 45 H 11.556144 9.167822 2.260226 10.223812 0.000000 46 H 8.356576 8.027203 4.769051 7.688055 4.279919 47 H 13.081588 11.124416 4.703254 11.485172 2.451354 48 H 10.378815 10.227766 6.322892 9.316667 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464351108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066031839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003470 -0.000002056 2 9 0.000000213 -0.000003801 -0.000001344 3 9 0.000000435 -0.000000410 -0.000001562 4 8 -0.000000093 0.000001407 0.000000540 5 7 -0.000000809 -0.000001960 0.000002945 6 7 0.000000346 0.000000224 -0.000001280 7 7 -0.000000979 -0.000000255 0.000003884 8 7 -0.000001292 -0.000002561 0.000004929 9 7 -0.000000259 0.000005659 0.000001783 10 6 0.000000084 -0.000000385 -0.000000236 11 6 0.000000510 -0.000000718 -0.000002130 12 6 -0.000000386 -0.000002016 0.000001234 13 6 0.000000171 -0.000000391 -0.000000537 14 6 0.000000926 0.000001058 -0.000003444 15 6 0.000000438 -0.000001094 -0.000001810 16 6 0.000000155 -0.000002130 -0.000001126 17 6 0.000000113 0.000001329 -0.000000414 18 6 0.000000230 -0.000000570 -0.000001069 19 6 0.000000314 -0.000002145 -0.000001505 20 6 0.000000208 0.000001335 -0.000000684 21 6 -0.000001084 -0.000003165 0.000003448 22 6 0.000000264 -0.000002550 -0.000001434 23 6 0.000000275 -0.000000403 -0.000001243 24 6 0.000000152 0.000000751 -0.000000446 25 6 -0.000001438 -0.000000667 0.000005211 26 6 0.000000079 0.000000079 -0.000000365 27 6 0.000000068 0.000002701 0.000000052 28 6 -0.000000003 0.000001333 0.000000258 29 6 -0.000000077 0.000003969 0.000000598 30 6 -0.000000075 0.000003295 0.000000704 31 6 -0.000000054 0.000004648 0.000001255 32 1 0.000000632 -0.000002019 -0.000002791 33 1 -0.000000497 -0.000001706 0.000001716 34 1 -0.000000293 -0.000003484 0.000000633 35 1 0.000000812 0.000002364 -0.000002809 36 1 0.000000990 0.000001361 -0.000003685 37 1 0.000001266 0.000000760 -0.000004824 38 1 -0.000000426 0.000001543 0.000001881 39 1 0.000000095 0.000002660 0.000000053 40 1 0.000000365 -0.000003507 -0.000001921 41 1 0.000000242 0.000002675 -0.000000530 42 1 -0.000000876 -0.000004676 0.000002788 43 1 0.000000220 -0.000003510 -0.000001367 44 1 -0.000001574 0.000000335 0.000006232 45 1 0.000000149 -0.000001412 -0.000000795 46 1 0.000000122 0.000003201 -0.000000002 47 1 -0.000000016 0.000000832 0.000000252 48 1 -0.000000054 0.000005487 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000018 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= 9.55D-12 DEPred=-6.71D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00138 0.00239 0.00320 0.00375 0.00616 Eigenvalues --- 0.00759 0.00958 0.01412 0.01450 0.01593 Eigenvalues --- 0.01861 0.01934 0.01940 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02220 0.02230 Eigenvalues --- 0.02243 0.02252 0.02255 0.02279 0.02290 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02477 Eigenvalues --- 0.02517 0.02593 0.02735 0.03174 0.04115 Eigenvalues --- 0.04906 0.05207 0.05477 0.05583 0.05680 Eigenvalues --- 0.05798 0.06078 0.06319 0.06612 0.06899 Eigenvalues --- 0.07858 0.08253 0.08556 0.09211 0.12967 Eigenvalues --- 0.14600 0.15441 0.15728 0.15985 0.15997 Eigenvalues --- 0.16002 0.16004 0.16008 0.16014 0.16027 Eigenvalues --- 0.16041 0.16135 0.16223 0.16966 0.17323 Eigenvalues --- 0.18913 0.19193 0.20748 0.22116 0.22430 Eigenvalues --- 0.22546 0.22781 0.23568 0.23953 0.24258 Eigenvalues --- 0.24715 0.24925 0.24956 0.25105 0.25141 Eigenvalues --- 0.25380 0.25581 0.25934 0.26242 0.27863 Eigenvalues --- 0.29019 0.29589 0.30479 0.31982 0.32697 Eigenvalues --- 0.32935 0.33666 0.34088 0.34535 0.34970 Eigenvalues --- 0.35010 0.35037 0.35316 0.35707 0.35878 Eigenvalues --- 0.35940 0.35962 0.36049 0.36145 0.36180 Eigenvalues --- 0.36209 0.36279 0.36513 0.36617 0.36662 Eigenvalues --- 0.38668 0.40074 0.41867 0.42644 0.42938 Eigenvalues --- 0.43993 0.44533 0.45171 0.46006 0.46661 Eigenvalues --- 0.47242 0.47667 0.47982 0.48265 0.48352 Eigenvalues --- 0.48863 0.49155 0.50351 0.52858 0.53037 Eigenvalues --- 0.53924 0.54749 0.55974 0.56983 0.60940 Eigenvalues --- 0.65873 0.66436 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.69186223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38201839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24178 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 -0.00000 0.00000 -0.00000 -0.00000 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00000 -0.00000 -1.27819 D65 -2.27089 -0.00000 0.00000 -0.00000 -0.00000 -2.27089 D66 0.88052 -0.00000 0.00000 -0.00000 -0.00000 0.88052 D67 -0.17795 -0.00000 0.00000 -0.00000 -0.00000 -0.17796 D68 2.97346 0.00000 0.00000 -0.00000 -0.00000 2.97345 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03718 -0.00000 0.00000 -0.00002 -0.00002 -3.03719 D90 0.10461 -0.00000 0.00000 -0.00002 -0.00002 0.10460 D91 0.10998 -0.00000 0.00000 -0.00002 -0.00002 0.10996 D92 -3.03142 -0.00000 0.00000 -0.00002 -0.00002 -3.03143 D93 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.062588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589720 2.604815 2 9 0 -3.553214 -0.922592 1.742779 3 9 0 -6.929468 -0.949145 -1.488823 4 8 0 -0.781925 0.296186 -1.225488 5 7 0 -2.162973 1.985909 0.796609 6 7 0 1.557652 -1.052115 0.242961 7 7 0 -1.952327 2.722403 -0.314876 8 7 0 -3.770020 3.465082 0.788687 9 7 0 8.637571 0.813674 -1.740348 10 6 0 -1.499930 -0.193386 -0.121939 11 6 0 -0.867507 -1.557386 0.270760 12 6 0 -1.362015 0.809635 1.042965 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773075 -2.484135 -0.937961 15 6 0 0.486265 -1.378406 0.890777 16 6 0 -3.928670 -0.756613 0.453162 17 6 0 -3.409642 -0.235969 -1.795243 18 6 0 2.649081 -0.943729 1.072458 19 6 0 -5.261912 -0.947339 0.151704 20 6 0 -4.738701 -0.418089 -2.151158 21 6 0 -3.256416 2.432406 1.429549 22 6 0 2.388544 -1.197884 2.391556 23 6 0 -5.642525 -0.770702 -1.166594 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940981 3.596734 -0.270606 26 6 0 5.117470 -0.564182 1.250500 27 6 0 4.009621 -0.218127 -0.859923 28 6 0 6.324766 -0.207199 0.682298 29 6 0 5.212701 0.139657 -1.438556 30 6 0 6.379306 0.147854 -0.669337 31 6 0 7.625308 0.515410 -1.260763 32 1 0 -1.527375 -1.994835 1.021245 33 1 0 -0.315935 1.101869 1.117540 34 1 0 -1.683434 0.381058 1.987345 35 1 0 -0.090131 -2.060866 -1.669906 36 1 0 -1.751060 -2.613699 -1.398592 37 1 0 -0.399886 -3.460436 -0.633900 38 1 0 -1.005503 1.237559 -1.313767 39 1 0 -2.679806 0.034333 -2.543595 40 1 0 -5.973246 -1.219438 0.915807 41 1 0 -5.075233 -0.290671 -3.169000 42 1 0 -3.627201 1.983665 2.335896 43 1 0 3.062511 -1.175379 3.230306 44 1 0 -3.059338 4.354099 -1.027012 45 1 0 5.093018 -0.845581 2.293889 46 1 0 3.100971 -0.226738 -1.443287 47 1 0 7.228189 -0.204185 1.274676 48 1 0 5.256854 0.414147 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531195 4.239820 6.277936 0.000000 5 N 4.945538 3.359671 6.046256 2.975119 0.000000 6 N 2.557852 5.327962 8.662614 3.073740 4.835201 7 N 5.860520 4.481381 6.295264 2.843516 1.349886 8 N 7.010912 4.495440 5.886813 4.798699 2.184174 9 N 9.332349 12.796954 15.668551 9.447740 11.156255 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549314 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953267 4.165808 6.368738 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204050 1.353377 3.579548 3.718636 3.279797 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238449 9.915079 4.311582 5.640455 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787706 3.382635 5.783001 4.211385 1.339997 22 C 1.711771 5.983409 10.096760 5.036579 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608444 11.058024 5.102005 6.627970 25 C 6.977606 4.985264 6.169043 4.057948 2.083026 26 C 4.699343 8.692040 12.360453 6.455510 7.727473 27 C 4.960117 8.029123 10.981510 4.832915 6.760384 28 C 6.069808 9.960467 13.451355 7.375507 8.767240 29 C 6.275437 9.385656 12.190992 6.000453 7.924971 30 C 6.751812 10.277115 13.379029 7.184325 8.859908 31 C 8.175441 11.663981 14.630052 8.410164 10.109678 32 H 2.791836 2.402985 6.047852 3.294280 4.037421 33 H 3.250084 3.869024 7.398554 2.521121 2.072697 34 H 3.180965 2.292465 6.432267 3.337995 2.055081 35 H 4.379222 4.993499 6.931468 2.496353 5.172693 36 H 4.822956 3.996976 5.440109 3.071907 5.113216 37 H 3.908826 4.693903 7.047901 3.822059 5.900636 38 H 5.136279 4.527644 6.317094 0.971578 2.520605 39 H 6.388341 4.477896 4.487694 2.325495 3.902913 40 H 6.928409 2.574598 2.601858 5.816535 4.980627 41 H 8.294217 5.180873 2.587425 4.749120 5.421267 42 H 5.646085 2.967085 5.842500 4.860724 2.124471 43 H 2.444568 6.785606 11.052647 6.066241 6.574367 44 H 7.932413 5.979894 6.581456 4.657539 3.120478 45 H 4.431103 8.664120 12.603960 6.942953 7.931493 46 H 4.882447 7.410358 10.056522 3.923998 6.133681 47 H 6.770410 10.815446 14.444070 8.406136 9.654998 48 H 7.094788 9.861945 12.302544 6.169367 8.263017 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006209 2.252428 0.000000 9 N 7.585509 10.854545 12.937322 0.000000 10 C 3.196776 2.956977 4.400788 10.315152 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553952 2.418860 3.593681 10.379719 1.543397 13 C 4.630225 3.287091 4.147061 11.736193 1.526371 14 C 2.979521 5.374654 6.881583 10.003980 2.538059 15 C 1.293832 4.921073 6.448702 8.841483 2.524844 16 C 5.498294 4.074232 4.237978 12.852537 2.558660 17 C 5.430873 3.614861 4.528172 12.092978 2.539440 18 C 1.375147 6.044681 7.792496 6.845608 4.382225 19 C 6.820980 4.963675 4.701165 14.137775 3.846536 20 C 6.765934 4.582413 4.965889 13.439147 3.828558 21 C 6.060126 2.197218 1.319437 12.415131 3.519538 22 C 2.308266 6.444888 7.889256 7.756890 4.737817 23 C 7.342246 5.152161 5.027053 14.379172 4.311112 24 C 2.445947 6.802172 8.711647 5.379324 5.490867 25 C 6.489472 1.320549 1.351569 11.998685 4.057553 26 C 3.731691 7.951986 9.769121 4.820246 6.768388 27 C 2.814968 6.669979 8.763947 4.822622 5.558812 28 C 4.861304 8.836695 10.742517 3.501494 7.865930 29 C 4.196094 7.698757 9.834040 3.503585 6.848636 30 C 5.051787 8.727545 10.776764 2.586531 7.905596 31 C 6.444747 9.874037 11.947983 1.159155 9.223301 32 H 3.318409 4.921192 5.907134 10.901388 2.133739 33 H 2.985776 2.712144 4.198050 9.402970 2.148451 34 H 3.949873 3.294604 3.911755 10.982076 2.193796 35 H 2.718792 5.308817 7.079715 9.189163 2.805569 36 H 4.010089 5.448755 6.768454 10.944740 2.747876 37 H 3.225035 6.382738 7.832264 10.058225 3.485085 38 H 3.773032 2.024604 4.126103 9.661807 1.926789 39 H 5.186648 3.566811 4.905376 11.372582 2.703402 40 H 7.562747 5.763722 5.178330 14.988819 4.705344 41 H 7.497763 5.193957 5.610040 13.831183 4.698599 42 H 6.362314 3.221417 2.146823 12.977261 3.912261 43 H 3.347241 7.273899 8.612715 7.729491 5.746105 44 H 7.221951 2.096436 2.142938 12.241779 4.891884 45 H 4.092404 8.317033 9.969999 5.620680 7.051848 46 H 2.430332 5.958738 8.113061 5.641334 4.786999 47 H 5.825669 9.765934 11.604323 3.480340 8.839159 48 H 4.823140 7.873966 10.074421 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377676 5.854528 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868139 5.811505 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368447 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510376 6.982252 5.285700 3.572124 25 C 5.581874 3.462156 4.001742 6.490158 6.151978 26 C 6.145429 6.626777 8.271413 6.570700 4.715976 27 C 5.182513 5.790661 6.990129 5.292926 4.101858 28 C 7.329472 7.762128 9.367884 7.628172 5.958463 29 C 6.539927 7.059299 8.253781 6.554723 5.483567 30 C 7.503860 7.956002 9.365215 7.626013 6.284215 31 C 8.875244 9.282548 10.661071 8.923805 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714768 1.085744 2.893505 4.194699 3.000961 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706561 3.898857 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971027 42 H 4.941634 2.860260 3.751078 6.231005 5.505678 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334633 6.780266 8.538389 6.894981 4.845080 46 H 4.522985 5.212846 6.146661 4.512142 3.689292 47 H 8.269178 8.652926 10.348886 8.608958 6.854175 48 H 6.998265 7.509688 8.503012 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188435 6.811806 4.132504 4.810817 22 C 6.622634 7.216199 1.368392 7.975537 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707619 1.466548 9.219153 9.076531 25 C 4.522277 4.151358 7.325873 5.119929 4.784044 26 C 9.083250 9.060680 2.503737 10.444412 10.427691 27 C 8.064157 7.478009 2.472178 9.355024 8.845361 28 C 10.270701 10.044787 3.769000 11.622412 11.422489 29 C 9.377983 8.637889 3.748475 10.650259 9.992462 30 C 10.408286 9.860958 4.259105 11.721413 11.230590 31 C 11.749467 11.073408 5.686461 13.046653 12.431128 32 H 2.760820 3.816954 4.306999 3.974936 4.781514 33 H 4.116699 4.454789 3.602474 5.440109 5.705745 34 H 2.947728 4.203390 4.621987 4.235531 5.205814 35 H 4.576338 3.790134 4.033836 5.595134 4.953738 36 H 3.408775 2.926060 5.315649 4.184048 3.783260 37 H 4.576535 4.561199 4.306004 5.529206 5.512101 38 H 3.955207 2.860593 4.879351 5.003840 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338367 4.694722 7.039718 4.004218 5.209367 43 H 7.534222 8.247872 2.209275 8.878390 9.507499 44 H 5.391292 4.667078 8.066028 5.860542 5.182446 45 H 9.207988 9.454515 2.733927 10.574682 10.798328 46 H 7.300214 6.520126 2.654666 8.544067 7.873890 47 H 11.200695 11.071986 4.642849 12.562483 12.449440 48 H 9.714072 8.717985 4.613319 10.928753 10.035616 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858226 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213024 8.084710 0.000000 26 C 8.895705 3.025000 11.030072 1.398391 9.195957 27 C 8.066121 3.762969 9.672813 1.398286 7.950555 28 C 9.966190 4.404187 12.122375 2.416914 10.061411 29 C 9.230854 4.943141 10.896726 2.417045 8.932974 30 C 10.122827 5.206367 12.067121 2.792795 9.945929 31 C 11.372096 6.610485 13.330354 4.220170 11.050856 32 H 4.770404 4.224608 4.818671 5.677302 5.910397 33 H 3.242547 3.771762 6.090677 4.619551 3.878423 34 H 2.644511 4.386052 5.191173 5.900087 4.125571 35 H 6.310426 4.835705 5.722493 4.811629 6.487975 36 H 5.977262 5.788444 4.312071 6.337262 6.423218 37 H 6.866089 4.695516 5.916391 5.335326 7.509513 38 H 3.744337 5.583938 5.055368 5.570203 3.224898 39 H 4.676442 7.180686 3.364805 7.310548 4.233839 40 H 4.580510 8.491045 2.155721 9.946758 5.813581 41 H 5.645344 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805479 4.890347 8.200928 3.141137 43 H 7.495844 1.076215 9.760847 2.939877 8.430383 44 H 3.125130 8.496502 5.740724 8.695989 1.076922 45 H 9.011400 2.729073 11.279735 2.155586 9.531838 46 H 7.465963 4.019540 8.764768 2.137951 7.245640 47 H 10.812148 5.065276 13.112437 3.397100 10.965715 48 H 9.584050 5.880749 11.042291 3.397311 9.067870 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684654 4.935908 6.782477 6.166465 6.994949 34 H 6.905702 6.393499 8.135137 7.704008 8.492356 35 H 6.155318 4.567245 7.079537 5.745942 6.908921 36 H 7.641657 6.262139 8.679880 7.488427 8.617473 37 H 6.510029 5.477902 7.585306 6.716345 7.679743 38 H 6.878411 5.241800 7.733333 6.315617 7.492539 39 H 8.692002 6.902676 9.568022 7.970187 9.251661 40 H 11.115097 10.188891 12.341809 11.511542 12.528675 41 H 11.112965 9.373990 12.033264 10.441322 11.732309 42 H 9.172726 8.566342 10.323562 9.787274 10.608101 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810033 8.420413 10.573013 9.292875 10.339653 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310451 3.326625 0.000000 34 H 9.860067 2.569547 1.773748 0.000000 35 H 8.144482 3.051610 4.221816 4.677295 0.000000 36 H 9.885676 2.507716 4.711258 4.520808 1.771418 37 H 8.977976 2.481677 4.887659 4.824468 1.768631 38 H 8.661132 4.021567 2.530844 3.477143 3.441561 39 H 10.395791 4.260717 4.486807 4.652139 3.443778 40 H 13.880484 4.514213 6.118361 4.702369 6.481123 41 H 12.868367 5.748880 6.554732 6.208334 5.498374 42 H 11.904230 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589502 5.146984 5.893667 44 H 11.355696 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838861 5.867975 6.893396 6.637290 46 H 4.588434 5.533685 4.471943 5.918545 3.687615 47 H 2.665328 8.940390 7.657955 8.959209 8.104051 48 H 2.666965 8.006614 6.670076 8.255244 5.947806 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030788 4.588941 2.400733 0.000000 40 H 5.012710 6.203709 5.973802 4.938234 0.000000 41 H 4.425034 6.191366 4.726529 2.496964 4.284237 42 H 6.213056 6.990957 4.555219 5.339184 4.216687 43 H 6.831246 5.669371 6.558933 8.232590 9.327580 44 H 7.099287 8.264029 3.743433 4.593958 6.582532 45 H 7.975090 6.751401 7.385568 9.197407 11.158006 46 H 5.407567 4.834036 4.361658 5.890349 9.428266 47 H 9.673626 8.510780 8.750563 10.620945 13.245279 48 H 7.710628 7.101323 6.423494 7.945978 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390221 7.451965 0.000000 44 H 5.497803 4.153381 9.283153 0.000000 45 H 11.556142 9.167804 2.260222 10.223794 0.000000 46 H 8.356583 8.027229 4.769053 7.688092 4.279919 47 H 13.081588 11.124405 4.703252 11.485162 2.451354 48 H 10.378822 10.227790 6.322893 9.316706 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461833027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063513796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000003470 -0.000002117 2 9 0.000000213 -0.000003822 -0.000001326 3 9 0.000000385 -0.000000417 -0.000001565 4 8 -0.000000092 0.000001521 0.000000546 5 7 -0.000000730 -0.000001940 0.000002763 6 7 0.000000326 0.000000221 -0.000001239 7 7 -0.000001093 -0.000000245 0.000003976 8 7 -0.000001400 -0.000002478 0.000004869 9 7 -0.000000253 0.000005677 0.000001783 10 6 0.000000034 -0.000000359 -0.000000210 11 6 0.000000560 -0.000000713 -0.000002108 12 6 -0.000000387 -0.000001988 0.000001260 13 6 0.000000130 -0.000000381 -0.000000652 14 6 0.000000919 0.000001061 -0.000003455 15 6 0.000000374 -0.000001094 -0.000001784 16 6 0.000000263 -0.000002067 -0.000001127 17 6 0.000000123 0.000001299 -0.000000366 18 6 0.000000305 -0.000000561 -0.000001061 19 6 0.000000267 -0.000002164 -0.000001453 20 6 0.000000280 0.000001343 -0.000000672 21 6 -0.000001024 -0.000003265 0.000003549 22 6 0.000000298 -0.000002536 -0.000001464 23 6 0.000000288 -0.000000389 -0.000001351 24 6 0.000000153 0.000000733 -0.000000443 25 6 -0.000001240 -0.000000756 0.000005147 26 6 0.000000048 0.000000075 -0.000000418 27 6 0.000000070 0.000002700 0.000000102 28 6 -0.000000020 0.000001307 0.000000264 29 6 -0.000000088 0.000003992 0.000000611 30 6 -0.000000087 0.000003299 0.000000728 31 6 -0.000000059 0.000004625 0.000001248 32 1 0.000000627 -0.000002031 -0.000002777 33 1 -0.000000515 -0.000001723 0.000001717 34 1 -0.000000282 -0.000003470 0.000000607 35 1 0.000000802 0.000002358 -0.000002800 36 1 0.000001000 0.000001360 -0.000003684 37 1 0.000001264 0.000000761 -0.000004827 38 1 -0.000000421 0.000001480 0.000001879 39 1 0.000000065 0.000002648 0.000000093 40 1 0.000000340 -0.000003513 -0.000001891 41 1 0.000000233 0.000002670 -0.000000515 42 1 -0.000000917 -0.000004705 0.000002846 43 1 0.000000224 -0.000003508 -0.000001371 44 1 -0.000001592 0.000000345 0.000006239 45 1 0.000000159 -0.000001440 -0.000000799 46 1 0.000000125 0.000003228 -0.000000004 47 1 -0.000000008 0.000000814 0.000000236 48 1 -0.000000048 0.000005516 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000033 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 1.05D-11 DEPred=-1.06D-12 R=-9.84D+00 Trust test=-9.84D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00232 0.00337 0.00370 0.00609 Eigenvalues --- 0.00758 0.00965 0.01409 0.01452 0.01592 Eigenvalues --- 0.01861 0.01934 0.01938 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02209 0.02220 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02279 0.02289 Eigenvalues --- 0.02304 0.02316 0.02324 0.02332 0.02477 Eigenvalues --- 0.02518 0.02597 0.02736 0.03161 0.04101 Eigenvalues --- 0.04911 0.05221 0.05475 0.05587 0.05681 Eigenvalues --- 0.05797 0.06081 0.06333 0.06575 0.06906 Eigenvalues --- 0.07874 0.08218 0.08558 0.09239 0.12947 Eigenvalues --- 0.14676 0.15407 0.15724 0.15985 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16014 0.16027 Eigenvalues --- 0.16044 0.16142 0.16223 0.16951 0.17342 Eigenvalues --- 0.18901 0.19232 0.20674 0.22110 0.22424 Eigenvalues --- 0.22507 0.22810 0.23573 0.23965 0.24246 Eigenvalues --- 0.24711 0.24919 0.24965 0.25116 0.25138 Eigenvalues --- 0.25385 0.25630 0.25936 0.26249 0.27919 Eigenvalues --- 0.28993 0.29577 0.30476 0.31988 0.32670 Eigenvalues --- 0.32973 0.33650 0.34045 0.34536 0.34969 Eigenvalues --- 0.35010 0.35036 0.35313 0.35694 0.35882 Eigenvalues --- 0.35940 0.35968 0.36049 0.36145 0.36183 Eigenvalues --- 0.36202 0.36281 0.36509 0.36619 0.36653 Eigenvalues --- 0.38628 0.40193 0.41872 0.42612 0.42943 Eigenvalues --- 0.44048 0.44279 0.45224 0.45981 0.46673 Eigenvalues --- 0.47238 0.47555 0.48005 0.48276 0.48351 Eigenvalues --- 0.48863 0.49150 0.50383 0.52849 0.53050 Eigenvalues --- 0.53888 0.54776 0.55954 0.56942 0.60937 Eigenvalues --- 0.65882 0.66432 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.34308413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49698330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00001 -0.00001 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00007 0.00007 -3.03713 D90 0.10460 0.00000 0.00000 0.00007 0.00007 0.10467 D91 0.10996 0.00000 0.00000 0.00007 0.00007 0.11003 D92 -3.03143 0.00000 0.00000 0.00007 0.00007 -3.03136 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.118465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589750 2.604821 2 9 0 -3.553209 -0.922561 1.742794 3 9 0 -6.929475 -0.949138 -1.488795 4 8 0 -0.781924 0.296154 -1.225502 5 7 0 -2.162945 1.985915 0.796578 6 7 0 1.557645 -1.052121 0.242970 7 7 0 -1.952292 2.722395 -0.314913 8 7 0 -3.769989 3.465091 0.788631 9 7 0 8.637544 0.813746 -1.740333 10 6 0 -1.499927 -0.193398 -0.121944 11 6 0 -0.867512 -1.557398 0.270770 12 6 0 -1.361997 0.809636 1.042947 13 6 0 -2.968106 -0.399168 -0.485148 14 6 0 -0.773084 -2.484160 -0.937942 15 6 0 0.486260 -1.378420 0.890786 16 6 0 -3.928668 -0.756598 0.453175 17 6 0 -3.409646 -0.235992 -1.795239 18 6 0 2.649076 -0.943743 1.072464 19 6 0 -5.261914 -0.947320 0.151726 20 6 0 -4.738707 -0.418109 -2.151146 21 6 0 -3.256391 2.432422 1.429508 22 6 0 2.388544 -1.197912 2.391561 23 6 0 -5.642530 -0.770699 -1.166573 24 6 0 3.943387 -0.573156 0.490925 25 6 0 -2.940944 3.596729 -0.270658 26 6 0 5.117477 -0.564267 1.250484 27 6 0 4.009591 -0.218029 -0.859890 28 6 0 6.324769 -0.207265 0.682283 29 6 0 5.212666 0.139775 -1.438521 30 6 0 6.379287 0.147890 -0.669325 31 6 0 7.625284 0.515466 -1.260749 32 1 0 -1.527385 -1.994835 1.021258 33 1 0 -0.315914 1.101862 1.117512 34 1 0 -1.683414 0.381075 1.987334 35 1 0 -0.090134 -2.060903 -1.669888 36 1 0 -1.751069 -2.613719 -1.398575 37 1 0 -0.399906 -3.460461 -0.633870 38 1 0 -1.005492 1.237528 -1.313791 39 1 0 -2.679811 0.034293 -2.543598 40 1 0 -5.973247 -1.219402 0.915836 41 1 0 -5.075242 -0.290704 -3.168989 42 1 0 -3.627182 1.983690 2.335857 43 1 0 3.062512 -1.175409 3.230309 44 1 0 -3.059295 4.354087 -1.027073 45 1 0 5.093041 -0.845750 2.293850 46 1 0 3.100928 -0.226579 -1.443236 47 1 0 7.228205 -0.204317 1.274642 48 1 0 5.256804 0.414343 -2.482541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945562 3.359671 6.046261 2.975117 0.000000 6 N 2.557852 5.327952 8.662610 3.073733 4.835176 7 N 5.860543 4.481384 6.295277 2.843516 1.349886 8 N 7.010937 4.495432 5.886803 4.798691 2.184174 9 N 9.332348 12.796928 15.668539 9.447715 11.156185 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549336 2.879531 6.363947 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824841 14 C 3.953258 4.165817 6.368743 2.795159 4.992178 15 C 1.744968 4.153436 7.799988 2.981805 4.283212 16 C 5.204053 1.353378 3.579548 3.718635 3.279799 17 C 6.195075 3.606891 3.604398 2.740931 3.634371 18 C 2.534874 6.238439 9.915075 4.311584 5.640439 19 C 6.511872 2.334906 2.339247 4.849051 4.315473 20 C 7.345991 4.101542 2.349503 4.125909 4.593796 21 C 5.787730 3.382625 5.782991 4.211378 1.339997 22 C 1.711771 5.983405 10.096758 5.036591 5.778994 23 C 7.455130 3.585072 1.338617 4.976659 4.853905 24 C 3.973641 7.608429 11.058019 5.101998 6.627938 25 C 6.977630 4.985262 6.169048 4.057942 2.083026 26 C 4.699344 8.692039 12.360455 6.455522 7.727484 27 C 4.960114 8.029089 10.981494 4.832874 6.760286 28 C 6.069808 9.960460 13.451354 7.375510 8.767234 29 C 6.275434 9.385621 12.190975 6.000412 7.924869 30 C 6.751811 10.277093 13.379019 7.184306 8.859850 31 C 8.175440 11.663957 14.630041 8.410142 10.109612 32 H 2.791835 2.402988 6.047845 3.294279 4.037424 33 H 3.250113 3.869024 7.398556 2.521120 2.072697 34 H 3.180983 2.292466 6.432270 3.337995 2.055082 35 H 4.379212 4.993507 6.931479 2.496351 5.172692 36 H 4.822950 3.996990 5.440116 3.071898 5.113216 37 H 3.908810 4.693910 7.047902 3.822057 5.900636 38 H 5.136298 4.527644 6.317097 0.971578 2.520603 39 H 6.388349 4.477896 4.487694 2.325494 3.902917 40 H 6.928408 2.574599 2.601858 5.816534 4.980630 41 H 8.294220 5.180873 2.587425 4.749118 5.421272 42 H 5.646108 2.967067 5.842480 4.860715 2.124470 43 H 2.444569 6.785602 11.052645 6.066254 6.574376 44 H 7.932437 5.979893 6.581465 4.657533 3.120478 45 H 4.431105 8.664133 12.603967 6.942982 7.931550 46 H 4.882442 7.410311 10.056498 3.923926 6.133535 47 H 6.770412 10.815448 14.444073 8.406150 9.655017 48 H 7.094785 9.861901 12.302520 6.169307 8.262877 6 7 8 9 10 6 N 0.000000 7 N 5.184386 0.000000 8 N 7.006185 2.252428 0.000000 9 N 7.585507 10.854463 12.937239 0.000000 10 C 3.196766 2.956979 4.400781 10.315126 0.000000 11 C 2.477391 4.453808 5.823912 10.000648 1.553920 12 C 3.553929 2.418859 3.593681 10.379666 1.543397 13 C 4.630218 3.287098 4.147051 11.736172 1.526371 14 C 2.979528 5.374655 6.881576 10.003996 2.538059 15 C 1.293832 4.921070 6.448697 8.841482 2.524843 16 C 5.498286 4.074239 4.237968 12.852515 2.558660 17 C 5.430869 3.614873 4.528162 12.092963 2.539440 18 C 1.375147 6.044665 7.792482 6.845608 4.382220 19 C 6.820974 4.963684 4.701155 14.137756 3.846536 20 C 6.765930 4.582426 4.965878 13.439134 3.828558 21 C 6.060103 2.197218 1.319437 12.415059 3.519531 22 C 2.308266 6.444894 7.889265 7.756889 4.737822 23 C 7.342242 5.152174 5.027042 14.379157 4.311112 24 C 2.445946 6.802136 8.711615 5.379324 5.490855 25 C 6.489446 1.320549 1.351569 11.998596 4.057550 26 C 3.731688 7.951996 9.769140 4.820246 6.768393 27 C 2.814970 6.669868 8.763839 4.822622 5.558774 28 C 4.861301 8.836687 10.742516 3.501494 7.865929 29 C 4.196095 7.698639 9.833923 3.503586 6.848597 30 C 5.051786 8.727479 10.776700 2.586532 7.905575 31 C 6.444746 9.873961 11.947908 1.159155 9.223277 32 H 3.318411 4.921196 5.907130 10.901389 2.133739 33 H 2.985747 2.712140 4.198053 9.402908 2.148450 34 H 3.949850 3.294604 3.911757 10.982025 2.193796 35 H 2.718794 5.308817 7.079708 9.189174 2.805570 36 H 4.010093 5.448755 6.768445 10.944752 2.747875 37 H 3.225051 6.382738 7.832257 10.058260 3.485085 38 H 3.773018 2.024603 4.126095 9.661763 1.926789 39 H 5.186645 3.566822 4.905366 11.372568 2.703401 40 H 7.562741 5.763731 5.178320 14.988800 4.705344 41 H 7.497760 5.193971 5.610030 13.831174 4.698599 42 H 6.362291 3.221417 2.146824 12.977195 3.912252 43 H 3.347241 7.273908 8.612729 7.729489 5.746111 44 H 7.221926 2.096436 2.142938 12.241682 4.891882 45 H 4.092398 8.317092 9.970072 5.620681 7.051868 46 H 2.430337 5.958573 8.112901 5.641335 4.786938 47 H 5.825665 9.765954 11.604354 3.480340 8.839166 48 H 4.823143 7.873803 10.074255 3.484221 7.182978 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857122 4.479928 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377661 5.854524 4.257440 2.213532 19 C 4.438145 4.369270 2.442874 4.868146 5.811502 20 C 4.706358 4.807469 2.431242 4.633206 6.121750 21 C 4.792502 2.524201 3.430293 5.995365 5.368442 22 C 3.902421 4.462686 6.132466 4.768219 2.429732 23 C 5.048330 5.069753 2.784766 5.167177 6.493389 24 C 4.915481 5.510348 6.982243 5.285706 3.572123 25 C 5.581872 3.462155 4.001741 6.490153 6.151974 26 C 6.145425 6.626784 8.271416 6.570685 4.715973 27 C 5.182513 5.790583 6.990100 5.292960 4.101858 28 C 7.329468 7.762122 9.367883 7.628164 5.958461 29 C 6.539927 7.059221 8.253751 6.554756 5.483567 30 C 7.503858 7.955957 9.365198 7.626024 6.284213 31 C 8.875242 9.282498 10.661052 8.923819 7.692956 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893507 4.194700 3.000954 35 H 2.150346 4.149350 3.528129 1.086882 2.712022 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421652 2.686499 3.747831 3.732112 39 H 3.706558 3.898858 2.123257 3.543493 4.880036 40 H 5.157410 5.039522 3.415613 5.663726 6.461512 41 H 5.580452 5.721830 3.413911 5.319529 6.971026 42 H 4.941626 2.860259 3.751061 6.230996 5.505671 43 H 4.934560 5.319891 7.125695 5.813686 3.485923 44 H 6.436922 4.441726 4.784916 7.210847 7.007908 45 H 6.334627 6.780308 8.538405 6.894946 4.845076 46 H 4.522987 5.212729 6.146616 4.512201 3.689293 47 H 8.269173 8.652939 10.348893 8.608939 6.854173 48 H 6.998266 7.509583 8.502971 6.866342 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748313 1.387891 8.077580 2.420130 0.000000 21 C 3.402209 4.188426 6.811791 4.132493 4.810807 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707614 1.466548 9.219144 9.076527 25 C 4.522277 4.151359 7.325857 5.119931 4.784047 26 C 9.083251 9.060685 2.503737 10.444413 10.427695 27 C 8.064129 7.477987 2.472177 9.355001 8.845344 28 C 10.270698 10.044788 3.768999 11.622408 11.422490 29 C 9.377953 8.637866 3.748474 10.650234 9.992443 30 C 10.408268 9.860946 4.259104 11.721398 11.230581 31 C 11.749447 11.073394 5.686460 13.046636 12.431117 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116699 4.454790 3.602457 5.440111 5.705746 34 H 2.947730 4.203392 4.621969 4.235534 5.205817 35 H 4.576348 3.790142 4.033834 5.595146 4.953748 36 H 3.408786 2.926056 5.315650 4.184060 3.783260 37 H 4.576539 4.561197 4.306012 5.529210 5.512099 38 H 3.955208 2.860597 4.879346 5.003842 4.168836 39 H 3.341527 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338347 4.694706 7.039705 4.004196 5.209349 43 H 7.534221 8.247877 2.209274 8.878388 9.507502 44 H 5.391293 4.667081 8.066012 5.860547 5.182452 45 H 9.208001 9.454530 2.733926 10.574691 10.798340 46 H 7.300173 6.520090 2.654665 8.544033 7.873862 47 H 11.200698 11.071994 4.642849 12.562486 12.449447 48 H 9.714033 8.717951 4.613318 10.928719 10.035589 21 22 23 24 25 21 C 0.000000 22 C 6.780129 0.000000 23 C 4.763746 8.794371 0.000000 24 C 7.858195 2.533826 9.730165 0.000000 25 C 2.084630 7.647184 5.213028 8.084674 0.000000 26 C 8.895721 3.025003 11.030074 1.398391 9.195972 27 C 8.066023 3.762965 9.672794 1.398285 7.950441 28 C 9.966188 4.404189 12.122374 2.416914 10.061406 29 C 9.230750 4.943138 10.896706 2.417045 8.932849 30 C 10.122770 5.206366 12.067110 2.792794 9.945860 31 C 11.372030 6.610483 13.330341 4.220170 11.050776 32 H 4.770402 4.224608 4.818665 5.677303 5.910397 33 H 3.242551 3.771771 6.090679 4.619517 3.878422 34 H 2.644513 4.386050 5.191176 5.900057 4.125571 35 H 6.310421 4.835697 5.722504 4.811631 6.487971 36 H 5.977256 5.788440 4.312078 6.337266 6.423213 37 H 6.866083 4.695510 5.916392 5.335343 7.509509 38 H 3.744330 5.583948 5.055371 5.570186 3.224892 39 H 4.676434 7.180693 3.364805 7.310545 4.233839 40 H 4.580500 8.491040 2.155721 9.946748 5.813583 41 H 5.645335 9.351516 2.135856 9.737064 5.297894 42 H 1.077179 6.805487 4.890327 8.200899 3.141137 43 H 7.495856 1.076215 9.760846 2.939876 8.430395 44 H 3.125130 8.496511 5.740731 8.695953 1.076922 45 H 9.011465 2.729079 11.279745 2.155585 9.531906 46 H 7.465818 4.019534 8.764740 2.137951 7.245470 47 H 10.812175 5.065280 13.112442 3.397100 10.965742 48 H 9.583906 5.880745 11.042263 3.397311 9.067694 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111781 8.060187 7.485677 8.364496 33 H 5.684664 4.935811 6.782470 6.166370 6.994895 34 H 6.905703 6.393428 8.135127 7.703936 8.492311 35 H 6.155299 4.567278 7.079524 5.745973 6.908929 36 H 7.641642 6.262166 8.679870 7.488454 8.617481 37 H 6.510011 5.477966 7.585301 6.716407 7.679772 38 H 6.878424 5.241730 7.733334 6.315545 7.492503 39 H 8.692010 6.902655 9.568026 7.970164 9.251651 40 H 11.115096 10.188867 12.341805 11.511517 12.528660 41 H 11.112970 9.373976 12.033267 10.441307 11.732302 42 H 9.172742 8.566252 10.323561 9.787179 10.608049 43 H 2.918233 4.306190 4.251124 5.305737 5.287652 44 H 9.810049 8.420294 10.573007 9.292742 10.339579 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310392 3.326630 0.000000 34 H 9.860019 2.569552 1.773748 0.000000 35 H 8.144492 3.051610 4.221808 4.677293 0.000000 36 H 9.885687 2.507718 4.711254 4.520813 1.771418 37 H 8.978009 2.481676 4.887657 4.824469 1.768631 38 H 8.661090 4.021567 2.530841 3.477142 3.441560 39 H 10.395779 4.260710 4.486807 4.652141 3.443783 40 H 13.880466 4.514211 6.118362 4.702372 6.481135 41 H 12.868359 5.748872 6.554734 6.208337 5.498383 42 H 11.904170 4.686788 3.636824 2.543242 6.701898 43 H 6.621749 5.159314 4.589514 5.146984 5.893659 44 H 11.355609 6.844795 4.764698 5.173444 7.097973 45 H 4.571689 6.838854 5.868028 6.893431 6.637252 46 H 4.588435 5.533692 4.471800 5.918444 3.687681 47 H 2.665327 8.940386 7.657971 8.959216 8.104027 48 H 2.666965 8.006620 6.669951 8.255150 5.947856 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785408 0.000000 39 H 3.030777 4.588936 2.400739 0.000000 40 H 5.012725 6.203714 5.973804 4.938234 0.000000 41 H 4.425030 6.191362 4.726534 2.496964 4.284237 42 H 6.213047 6.990949 4.555211 5.339170 4.216666 43 H 6.831243 5.669364 6.558945 8.232597 9.327575 44 H 7.099281 8.264025 3.743428 4.593961 6.582536 45 H 7.975059 6.751350 7.385609 9.197424 11.158013 46 H 5.407616 4.834139 4.361542 5.890313 9.428232 47 H 9.673607 8.510756 8.750581 10.620954 13.245281 48 H 7.710669 7.101412 6.423391 7.945943 11.846186 41 42 43 44 45 41 H 0.000000 42 H 6.129687 0.000000 43 H 10.390225 7.451977 0.000000 44 H 5.497811 4.153381 9.283165 0.000000 45 H 11.556153 9.167867 2.260239 10.223865 0.000000 46 H 8.356560 8.027098 4.769044 7.687915 4.279918 47 H 13.081595 11.124432 4.703259 11.485190 2.451355 48 H 10.378799 10.227659 6.322886 9.316516 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2474799157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2076479754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2108 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1267 575. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000003488 -0.000002173 2 9 0.000000228 -0.000003789 -0.000001403 3 9 0.000000390 -0.000000405 -0.000001583 4 8 0.000000059 0.000001492 0.000000415 5 7 -0.000001064 -0.000002021 0.000002914 6 7 0.000000350 0.000000224 -0.000001191 7 7 -0.000000983 -0.000000210 0.000003897 8 7 -0.000001112 -0.000002633 0.000004990 9 7 -0.000000351 0.000005622 0.000001836 10 6 -0.000000019 -0.000000446 -0.000000139 11 6 0.000000475 -0.000000592 -0.000002142 12 6 -0.000000308 -0.000002028 0.000001354 13 6 0.000000106 -0.000000382 -0.000000612 14 6 0.000000912 0.000000983 -0.000003513 15 6 0.000000540 -0.000001087 -0.000001728 16 6 0.000000150 -0.000002111 -0.000001057 17 6 0.000000188 0.000001333 -0.000000351 18 6 0.000000123 -0.000000604 -0.000001097 19 6 0.000000352 -0.000002140 -0.000001464 20 6 0.000000157 0.000001296 -0.000000699 21 6 -0.000000965 -0.000003337 0.000003478 22 6 0.000000316 -0.000002548 -0.000001350 23 6 0.000000332 -0.000000395 -0.000001270 24 6 0.000000205 0.000000736 -0.000000435 25 6 -0.000001530 -0.000000590 0.000005157 26 6 0.000000203 0.000000128 -0.000000396 27 6 0.000000085 0.000002739 -0.000000121 28 6 -0.000000154 0.000001311 0.000000326 29 6 -0.000000019 0.000003914 0.000000714 30 6 -0.000000075 0.000003326 0.000000605 31 6 -0.000000026 0.000004664 0.000001210 32 1 0.000000656 -0.000002057 -0.000002750 33 1 -0.000000451 -0.000001735 0.000001726 34 1 -0.000000360 -0.000003466 0.000000563 35 1 0.000000789 0.000002357 -0.000002783 36 1 0.000000995 0.000001353 -0.000003672 37 1 0.000001257 0.000000765 -0.000004832 38 1 -0.000000456 0.000001559 0.000001870 39 1 0.000000105 0.000002681 0.000000061 40 1 0.000000390 -0.000003511 -0.000001913 41 1 0.000000203 0.000002690 -0.000000550 42 1 -0.000000916 -0.000004581 0.000002759 43 1 0.000000238 -0.000003491 -0.000001363 44 1 -0.000001576 0.000000359 0.000006204 45 1 0.000000153 -0.000001393 -0.000000753 46 1 0.000000138 0.000003183 0.000000001 47 1 -0.000000002 0.000000845 0.000000271 48 1 -0.000000063 0.000005481 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000054 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -2.73D-12 DEPred=-2.12D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00136 0.00239 0.00322 0.00375 0.00614 Eigenvalues --- 0.00757 0.00957 0.01413 0.01452 0.01592 Eigenvalues --- 0.01859 0.01934 0.01937 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02209 0.02221 0.02231 Eigenvalues --- 0.02242 0.02251 0.02255 0.02279 0.02292 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02479 Eigenvalues --- 0.02518 0.02603 0.02741 0.03170 0.04120 Eigenvalues --- 0.04914 0.05207 0.05475 0.05582 0.05681 Eigenvalues --- 0.05798 0.06079 0.06313 0.06612 0.06888 Eigenvalues --- 0.07881 0.08254 0.08563 0.09226 0.13025 Eigenvalues --- 0.14674 0.15449 0.15731 0.15986 0.15996 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16027 Eigenvalues --- 0.16043 0.16140 0.16225 0.16971 0.17331 Eigenvalues --- 0.18920 0.19158 0.20729 0.22112 0.22421 Eigenvalues --- 0.22553 0.22814 0.23569 0.23966 0.24256 Eigenvalues --- 0.24722 0.24921 0.24957 0.25113 0.25143 Eigenvalues --- 0.25396 0.25612 0.25935 0.26268 0.27845 Eigenvalues --- 0.29030 0.29607 0.30480 0.31989 0.32699 Eigenvalues --- 0.32965 0.33634 0.34083 0.34544 0.34969 Eigenvalues --- 0.35011 0.35037 0.35319 0.35706 0.35884 Eigenvalues --- 0.35941 0.35968 0.36049 0.36145 0.36182 Eigenvalues --- 0.36210 0.36282 0.36514 0.36621 0.36660 Eigenvalues --- 0.38659 0.40037 0.41852 0.42580 0.42939 Eigenvalues --- 0.44019 0.44516 0.45227 0.45985 0.46672 Eigenvalues --- 0.47227 0.47562 0.47983 0.48266 0.48352 Eigenvalues --- 0.48836 0.49150 0.50376 0.52875 0.53055 Eigenvalues --- 0.53938 0.54739 0.55967 0.57015 0.60940 Eigenvalues --- 0.65832 0.66474 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.08124158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45081 0.54919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87249 0.00000 -0.00000 -0.00000 -0.00001 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00001 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00000 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00001 0.00001 1.96348 D14 -2.24634 0.00000 0.00001 0.00001 0.00002 -2.24632 D15 -0.17692 0.00000 0.00001 0.00001 0.00002 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00001 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00001 0.13165 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00001 -0.90842 D31 1.24179 0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00001 -2.96975 D34 -0.81954 0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 -0.00000 0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 0.00000 -0.00001 1.85360 D64 -1.27816 -0.00000 -0.00001 -0.00000 -0.00001 -1.27818 D65 -2.27087 -0.00000 -0.00001 0.00000 -0.00001 -2.27088 D66 0.88054 -0.00000 -0.00001 0.00000 -0.00001 0.88052 D67 -0.17793 -0.00000 -0.00001 0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 -0.00004 -0.00000 -0.00004 -3.03716 D90 0.10467 -0.00000 -0.00004 0.00000 -0.00004 0.10463 D91 0.11003 -0.00000 -0.00004 0.00000 -0.00004 0.10999 D92 -3.03136 -0.00000 -0.00004 0.00000 -0.00004 -3.03140 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.513544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589733 2.604818 2 9 0 -3.553212 -0.922576 1.742785 3 9 0 -6.929470 -0.949142 -1.488812 4 8 0 -0.781924 0.296172 -1.225494 5 7 0 -2.162961 1.985911 0.796595 6 7 0 1.557649 -1.052118 0.242965 7 7 0 -1.952315 2.722398 -0.314894 8 7 0 -3.770005 3.465088 0.788667 9 7 0 8.637559 0.813706 -1.740341 10 6 0 -1.499929 -0.193391 -0.121942 11 6 0 -0.867509 -1.557391 0.270764 12 6 0 -1.362007 0.809635 1.042957 13 6 0 -2.968105 -0.399164 -0.485152 14 6 0 -0.773079 -2.484147 -0.937952 15 6 0 0.486263 -1.378412 0.890781 16 6 0 -3.928669 -0.756605 0.453167 17 6 0 -3.409643 -0.235981 -1.795242 18 6 0 2.649079 -0.943735 1.072461 19 6 0 -5.261913 -0.947329 0.151713 20 6 0 -4.738703 -0.418099 -2.151154 21 6 0 -3.256402 2.432415 1.429535 22 6 0 2.388544 -1.197896 2.391559 23 6 0 -5.642526 -0.770701 -1.166586 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940967 3.596731 -0.270628 26 6 0 5.117474 -0.564221 1.250493 27 6 0 4.009608 -0.218083 -0.859909 28 6 0 6.324767 -0.207229 0.682291 29 6 0 5.212686 0.139710 -1.438540 30 6 0 6.379297 0.147870 -0.669332 31 6 0 7.625298 0.515434 -1.260757 32 1 0 -1.527380 -1.994834 1.021251 33 1 0 -0.315926 1.101866 1.117527 34 1 0 -1.683425 0.381065 1.987339 35 1 0 -0.090133 -2.060883 -1.669898 36 1 0 -1.751065 -2.613709 -1.398583 37 1 0 -0.399894 -3.460447 -0.633886 38 1 0 -1.005499 1.237545 -1.313779 39 1 0 -2.679807 0.034313 -2.543598 40 1 0 -5.973247 -1.219420 0.915819 41 1 0 -5.075236 -0.290688 -3.168997 42 1 0 -3.627188 1.983680 2.335884 43 1 0 3.062511 -1.175392 3.230307 44 1 0 -3.059324 4.354092 -1.027038 45 1 0 5.093029 -0.845657 2.293871 46 1 0 3.100952 -0.226667 -1.443264 47 1 0 7.228197 -0.204245 1.274661 48 1 0 5.256832 0.414235 -2.482571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945549 3.359669 6.046258 2.975119 0.000000 6 N 2.557852 5.327958 8.662612 3.073737 4.835190 7 N 5.860531 4.481378 6.295265 2.843516 1.349886 8 N 7.010922 4.495435 5.886813 4.798698 2.184174 9 N 9.332348 12.796943 15.668545 9.447728 11.156225 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165812 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799989 2.981802 4.283215 16 C 5.204052 1.353377 3.579548 3.718635 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238445 9.915077 4.311583 5.640449 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787715 3.382630 5.783002 4.211385 1.339997 22 C 1.711771 5.983408 10.096759 5.036584 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608438 11.058022 5.102002 6.627957 25 C 6.977617 4.985260 6.169043 4.057947 2.083026 26 C 4.699343 8.692040 12.360454 6.455515 7.727479 27 C 4.960115 8.029108 10.981503 4.832897 6.760341 28 C 6.069808 9.960464 13.451355 7.375508 8.767239 29 C 6.275436 9.385641 12.190984 6.000434 7.924927 30 C 6.751811 10.277106 13.379024 7.184316 8.859883 31 C 8.175441 11.663971 14.630047 8.410154 10.109650 32 H 2.791835 2.402987 6.047849 3.294280 4.037421 33 H 3.250097 3.869023 7.398555 2.521120 2.072697 34 H 3.180972 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993502 6.931471 2.496352 5.172693 36 H 4.822952 3.996982 5.440111 3.071905 5.113216 37 H 3.908818 4.693907 7.047902 3.822059 5.900636 38 H 5.136289 4.527643 6.317093 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902916 40 H 6.928409 2.574599 2.601858 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749119 5.421270 42 H 5.646093 2.967080 5.842501 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066247 6.574371 44 H 7.932425 5.979890 6.581456 4.657538 3.120478 45 H 4.431104 8.664127 12.603963 6.942966 7.931520 46 H 4.882444 7.410337 10.056511 3.923965 6.133617 47 H 6.770411 10.815448 14.444071 8.406142 9.655008 48 H 7.094787 9.861925 12.302533 6.169339 8.262955 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006199 2.252428 0.000000 9 N 7.585508 10.854513 12.937286 0.000000 10 C 3.196771 2.956977 4.400787 10.315140 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553942 2.418860 3.593681 10.379696 1.543397 13 C 4.630222 3.287091 4.147059 11.736184 1.526371 14 C 2.979524 5.374654 6.881582 10.003988 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074230 4.237974 12.852527 2.558660 17 C 5.430871 3.614864 4.528174 12.092971 2.539440 18 C 1.375147 6.044676 7.792490 6.845608 4.382223 19 C 6.820977 4.963674 4.701163 14.137767 3.846536 20 C 6.765932 4.582415 4.965891 13.439141 3.828558 21 C 6.060116 2.197218 1.319437 12.415098 3.519537 22 C 2.308266 6.444893 7.889259 7.756889 4.737820 23 C 7.342244 5.152162 5.027053 14.379165 4.311112 24 C 2.445947 6.802159 8.711633 5.379324 5.490861 25 C 6.489462 1.320549 1.351569 11.998648 4.057552 26 C 3.731690 7.951994 9.769129 4.820246 6.768390 27 C 2.814969 6.669933 8.763899 4.822622 5.558795 28 C 4.861302 8.836696 10.742516 3.501495 7.865930 29 C 4.196095 7.698708 9.833988 3.503586 6.848619 30 C 5.051787 8.727519 10.776736 2.586532 7.905586 31 C 6.444747 9.874007 11.947950 1.159155 9.223290 32 H 3.318410 4.921192 5.907133 10.901389 2.133739 33 H 2.985764 2.712144 4.198051 9.402943 2.148450 34 H 3.949862 3.294604 3.911755 10.982053 2.193796 35 H 2.718794 5.308817 7.079714 9.189169 2.805569 36 H 4.010092 5.448754 6.768453 10.944746 2.747876 37 H 3.225042 6.382738 7.832263 10.058240 3.485085 38 H 3.773028 2.024604 4.126102 9.661789 1.926789 39 H 5.186646 3.566815 4.905378 11.372575 2.703402 40 H 7.562745 5.763720 5.178326 14.988811 4.705344 41 H 7.497761 5.193960 5.610043 13.831178 4.698599 42 H 6.362304 3.221417 2.146823 12.977229 3.912260 43 H 3.347241 7.273906 8.612719 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241741 4.891883 45 H 4.092402 8.317063 9.970031 5.620681 7.051857 46 H 2.430334 5.958667 8.112990 5.641334 4.786972 47 H 5.825667 9.765947 11.604337 3.480340 8.839162 48 H 4.823142 7.873896 10.074348 3.484222 7.183007 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377669 5.854526 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368444 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915481 5.510364 6.982248 5.285703 3.572124 25 C 5.581874 3.462156 4.001741 6.490157 6.151977 26 C 6.145427 6.626781 8.271414 6.570694 4.715975 27 C 5.182513 5.790626 6.990116 5.292942 4.101858 28 C 7.329470 7.762126 9.367884 7.628169 5.958462 29 C 6.539927 7.059264 8.253768 6.554738 5.483567 30 C 7.503859 7.955983 9.365207 7.626018 6.284214 31 C 8.875243 9.282526 10.661062 8.923812 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893506 4.194699 3.000957 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431148 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123257 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580453 5.721830 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751077 6.231004 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334630 6.780285 8.538396 6.894965 4.845078 46 H 4.522986 5.212794 6.146640 4.512169 3.689293 47 H 8.269176 8.652932 10.348889 8.608950 6.854174 48 H 6.998266 7.509642 8.502993 6.866315 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188437 6.811799 4.132502 4.810819 22 C 6.622634 7.216201 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076529 25 C 4.522275 4.151360 7.325868 5.119926 4.784046 26 C 9.083251 9.060682 2.503737 10.444413 10.427692 27 C 8.064144 7.477998 2.472177 9.355014 8.845353 28 C 10.270700 10.044787 3.769000 11.622410 11.422489 29 C 9.377969 8.637878 3.748474 10.650248 9.992453 30 C 10.408278 9.860952 4.259105 11.721406 11.230586 31 C 11.749458 11.073401 5.686460 13.046645 12.431122 32 H 2.760820 3.816951 4.306999 3.974934 4.781511 33 H 4.116699 4.454789 3.602467 5.440110 5.705746 34 H 2.947728 4.203391 4.621979 4.235532 5.205816 35 H 4.576342 3.790135 4.033836 5.595139 4.953741 36 H 3.408780 2.926058 5.315650 4.184053 3.783259 37 H 4.576538 4.561197 4.306007 5.529209 5.512100 38 H 3.955206 2.860593 4.879351 5.003838 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338364 4.694723 7.039710 4.004216 5.209369 43 H 7.534222 8.247874 2.209275 8.878389 9.507500 44 H 5.391289 4.667080 8.066023 5.860540 5.182448 45 H 9.207994 9.454522 2.733926 10.574687 10.798333 46 H 7.300196 6.520109 2.654665 8.544051 7.873877 47 H 11.200697 11.071989 4.642849 12.562485 12.449443 48 H 9.714054 8.717969 4.613319 10.928738 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858211 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213024 8.084696 0.000000 26 C 8.895711 3.025001 11.030073 1.398391 9.195966 27 C 8.066077 3.762967 9.672804 1.398286 7.950507 28 C 9.966188 4.404188 12.122374 2.416914 10.061412 29 C 9.230808 4.943139 10.896717 2.417045 8.932921 30 C 10.122801 5.206366 12.067116 2.792795 9.945901 31 C 11.372066 6.610484 13.330348 4.220170 11.050824 32 H 4.770404 4.224608 4.818669 5.677302 5.910396 33 H 3.242547 3.771766 6.090678 4.619537 3.878423 34 H 2.644511 4.386051 5.191175 5.900074 4.125571 35 H 6.310426 4.835703 5.722496 4.811631 6.487974 36 H 5.977262 5.788442 4.312074 6.337264 6.423217 37 H 6.866088 4.695513 5.916392 5.335333 7.509512 38 H 3.744336 5.583944 5.055367 5.570198 3.224897 39 H 4.676445 7.180689 3.364805 7.310546 4.233842 40 H 4.580507 8.491043 2.155722 9.946754 5.813578 41 H 5.645347 9.351514 2.135856 9.737065 5.297893 42 H 1.077179 6.805480 4.890347 8.200913 3.141137 43 H 7.495847 1.076215 9.760847 2.939877 8.430389 44 H 3.125130 8.496508 5.740724 8.695976 1.076922 45 H 9.011428 2.729076 11.279739 2.155586 9.531871 46 H 7.465899 4.019537 8.764755 2.137951 7.245566 47 H 10.812159 5.065278 13.112439 3.397100 10.965730 48 H 9.583986 5.880747 11.042278 3.397311 9.067794 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485675 8.364496 33 H 5.684659 4.935865 6.782475 6.166423 6.994926 34 H 6.905703 6.393467 8.135133 7.703976 8.492336 35 H 6.155311 4.567261 7.079532 5.745957 6.908926 36 H 7.641651 6.262152 8.679876 7.488440 8.617477 37 H 6.510020 5.477931 7.585303 6.716372 7.679756 38 H 6.878419 5.241770 7.733336 6.315587 7.492525 39 H 8.692005 6.902665 9.568023 7.970176 9.251656 40 H 11.115097 10.188880 12.341808 11.511530 12.528668 41 H 11.112967 9.373983 12.033265 10.441315 11.732306 42 H 9.172730 8.566301 10.323559 9.787230 10.608076 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810044 8.420363 10.573014 9.292820 10.339624 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310425 3.326627 0.000000 34 H 9.860046 2.569548 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977990 2.481677 4.887658 4.824468 1.768631 38 H 8.661115 4.021567 2.530844 3.477143 3.441561 39 H 10.395785 4.260713 4.486807 4.652140 3.443778 40 H 13.880476 4.514213 6.118361 4.702370 6.481128 41 H 12.868363 5.748876 6.554733 6.208336 5.498376 42 H 11.904201 4.686793 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589508 5.146984 5.893664 44 H 11.355662 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838858 5.868000 6.893412 6.637274 46 H 4.588434 5.533688 4.471879 5.918500 3.687646 47 H 2.665328 8.940388 7.657963 8.959213 8.104041 48 H 2.666965 8.006617 6.670020 8.255202 5.947830 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588938 2.400734 0.000000 40 H 5.012716 6.203712 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555218 5.339186 4.216684 43 H 6.831244 5.669367 6.558940 8.232593 9.327579 44 H 7.099285 8.264028 3.743432 4.593961 6.582529 45 H 7.975076 6.751377 7.385588 9.197414 11.158010 46 H 5.407590 4.834082 4.361608 5.890332 9.428251 47 H 9.673618 8.510768 8.750573 10.620949 13.245280 48 H 7.710648 7.101363 6.423450 7.945961 11.846204 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497806 4.153381 9.283160 0.000000 45 H 11.556147 9.167829 2.260230 10.223829 0.000000 46 H 8.356572 8.027170 4.769049 7.688016 4.279918 47 H 13.081591 11.124414 4.703255 11.485179 2.451355 48 H 10.378811 10.227731 6.322890 9.316625 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466982532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068663255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2396 767. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003464 -0.000002073 2 9 0.000000202 -0.000003807 -0.000001371 3 9 0.000000380 -0.000000415 -0.000001579 4 8 -0.000000099 0.000001484 0.000000533 5 7 -0.000000642 -0.000002010 0.000002763 6 7 0.000000365 0.000000239 -0.000001234 7 7 -0.000001099 -0.000000258 0.000004025 8 7 -0.000001363 -0.000002388 0.000004759 9 7 -0.000000215 0.000005686 0.000001768 10 6 0.000000065 -0.000000365 -0.000000221 11 6 0.000000532 -0.000000709 -0.000002099 12 6 -0.000000405 -0.000001966 0.000001235 13 6 0.000000115 -0.000000409 -0.000000559 14 6 0.000000916 0.000001047 -0.000003434 15 6 0.000000380 -0.000001117 -0.000001824 16 6 0.000000235 -0.000002095 -0.000001117 17 6 0.000000119 0.000001319 -0.000000387 18 6 0.000000307 -0.000000555 -0.000001007 19 6 0.000000294 -0.000002151 -0.000001490 20 6 0.000000235 0.000001341 -0.000000693 21 6 -0.000001017 -0.000003241 0.000003477 22 6 0.000000297 -0.000002546 -0.000001523 23 6 0.000000323 -0.000000395 -0.000001258 24 6 0.000000097 0.000000732 -0.000000461 25 6 -0.000001372 -0.000000722 0.000005234 26 6 0.000000082 0.000000082 -0.000000428 27 6 0.000000097 0.000002708 0.000000102 28 6 0.000000006 0.000001337 0.000000185 29 6 -0.000000033 0.000003983 0.000000637 30 6 -0.000000060 0.000003291 0.000000738 31 6 -0.000000198 0.000004596 0.000001307 32 1 0.000000643 -0.000002025 -0.000002792 33 1 -0.000000509 -0.000001725 0.000001717 34 1 -0.000000298 -0.000003481 0.000000638 35 1 0.000000816 0.000002367 -0.000002815 36 1 0.000000987 0.000001359 -0.000003692 37 1 0.000001265 0.000000760 -0.000004829 38 1 -0.000000414 0.000001498 0.000001883 39 1 0.000000086 0.000002657 0.000000063 40 1 0.000000358 -0.000003510 -0.000001903 41 1 0.000000235 0.000002674 -0.000000525 42 1 -0.000000928 -0.000004720 0.000002886 43 1 0.000000211 -0.000003510 -0.000001374 44 1 -0.000001583 0.000000317 0.000006266 45 1 0.000000155 -0.000001428 -0.000000780 46 1 0.000000127 0.000003216 -0.000000010 47 1 -0.000000039 0.000000820 0.000000236 48 1 -0.000000057 0.000005501 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= -2.00D-11 DEPred=-2.51D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00143 0.00235 0.00343 0.00367 0.00607 Eigenvalues --- 0.00762 0.00967 0.01413 0.01454 0.01590 Eigenvalues --- 0.01861 0.01935 0.01938 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02209 0.02220 0.02230 Eigenvalues --- 0.02242 0.02251 0.02255 0.02279 0.02290 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02479 Eigenvalues --- 0.02518 0.02600 0.02739 0.03156 0.04095 Eigenvalues --- 0.04909 0.05222 0.05472 0.05588 0.05681 Eigenvalues --- 0.05798 0.06084 0.06337 0.06564 0.06903 Eigenvalues --- 0.07869 0.08196 0.08554 0.09242 0.12919 Eigenvalues --- 0.14697 0.15383 0.15727 0.15986 0.15995 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16028 Eigenvalues --- 0.16044 0.16140 0.16224 0.16957 0.17337 Eigenvalues --- 0.18893 0.19212 0.20757 0.22103 0.22396 Eigenvalues --- 0.22494 0.22794 0.23568 0.23952 0.24244 Eigenvalues --- 0.24722 0.24931 0.24968 0.25112 0.25140 Eigenvalues --- 0.25400 0.25624 0.25936 0.26245 0.27946 Eigenvalues --- 0.28968 0.29589 0.30495 0.31999 0.32676 Eigenvalues --- 0.32998 0.33667 0.34026 0.34535 0.34969 Eigenvalues --- 0.35010 0.35036 0.35314 0.35696 0.35883 Eigenvalues --- 0.35940 0.35964 0.36049 0.36144 0.36177 Eigenvalues --- 0.36198 0.36277 0.36508 0.36617 0.36659 Eigenvalues --- 0.38670 0.40159 0.41838 0.42567 0.42936 Eigenvalues --- 0.44002 0.44285 0.45226 0.45998 0.46692 Eigenvalues --- 0.47241 0.47616 0.48026 0.48266 0.48347 Eigenvalues --- 0.48865 0.49156 0.50384 0.52830 0.53064 Eigenvalues --- 0.53886 0.54760 0.55992 0.56900 0.60898 Eigenvalues --- 0.65916 0.66496 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.90595143D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73722 0.26278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 -0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 -0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 -0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00000 0.00000 1.85361 D64 -1.27818 0.00000 0.00000 0.00000 0.00000 -1.27817 D65 -2.27088 0.00000 0.00000 0.00000 0.00000 -2.27088 D66 0.88052 0.00000 0.00000 0.00000 0.00000 0.88053 D67 -0.17795 0.00000 0.00000 0.00000 0.00000 -0.17794 D68 2.97346 0.00000 0.00000 0.00000 0.00000 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 0.00000 0.00001 0.00000 0.00001 -3.03715 D90 0.10463 0.00000 0.00001 0.00000 0.00001 0.10464 D91 0.10999 0.00000 0.00001 0.00000 0.00001 0.11000 D92 -3.03140 0.00000 0.00001 0.00000 0.00001 -3.03139 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.972591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589740 2.604818 2 9 0 -3.553211 -0.922571 1.742788 3 9 0 -6.929472 -0.949139 -1.488807 4 8 0 -0.781923 0.296165 -1.225497 5 7 0 -2.162956 1.985912 0.796589 6 7 0 1.557647 -1.052119 0.242967 7 7 0 -1.952308 2.722396 -0.314901 8 7 0 -3.769997 3.465091 0.788658 9 7 0 8.637553 0.813721 -1.740338 10 6 0 -1.499928 -0.193394 -0.121943 11 6 0 -0.867510 -1.557395 0.270766 12 6 0 -1.362003 0.809635 1.042953 13 6 0 -2.968105 -0.399165 -0.485151 14 6 0 -0.773081 -2.484152 -0.937949 15 6 0 0.486262 -1.378415 0.890782 16 6 0 -3.928669 -0.756602 0.453169 17 6 0 -3.409644 -0.235985 -1.795242 18 6 0 2.649078 -0.943738 1.072462 19 6 0 -5.261913 -0.947325 0.151717 20 6 0 -4.738704 -0.418102 -2.151152 21 6 0 -3.256396 2.432418 1.429528 22 6 0 2.388544 -1.197902 2.391559 23 6 0 -5.642527 -0.770699 -1.166582 24 6 0 3.943390 -0.573156 0.490923 25 6 0 -2.940959 3.596730 -0.270637 26 6 0 5.117474 -0.564233 1.250490 27 6 0 4.009603 -0.218067 -0.859903 28 6 0 6.324767 -0.207238 0.682289 29 6 0 5.212679 0.139730 -1.438535 30 6 0 6.379293 0.147877 -0.669329 31 6 0 7.625293 0.515446 -1.260754 32 1 0 -1.527381 -1.994835 1.021253 33 1 0 -0.315921 1.101864 1.117522 34 1 0 -1.683422 0.381068 1.987337 35 1 0 -0.090134 -2.060891 -1.669896 36 1 0 -1.751067 -2.613714 -1.398580 37 1 0 -0.399898 -3.460453 -0.633881 38 1 0 -1.005497 1.237538 -1.313784 39 1 0 -2.679808 0.034306 -2.543598 40 1 0 -5.973247 -1.219413 0.915824 41 1 0 -5.075238 -0.290693 -3.168995 42 1 0 -3.627183 1.983686 2.335879 43 1 0 3.062512 -1.175399 3.230308 44 1 0 -3.059314 4.354090 -1.027049 45 1 0 5.093032 -0.845683 2.293865 46 1 0 3.100944 -0.226642 -1.443256 47 1 0 7.228198 -0.204264 1.274656 48 1 0 5.256823 0.414267 -2.482562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531206 4.239820 6.277935 0.000000 5 N 4.945553 3.359669 6.046258 2.975118 0.000000 6 N 2.557851 5.327956 8.662612 3.073735 4.835185 7 N 5.860536 4.481379 6.295267 2.843516 1.349886 8 N 7.010927 4.495435 5.886812 4.798697 2.184174 9 N 9.332348 12.796938 15.668542 9.447723 11.156210 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809159 12 C 3.549328 2.879530 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953261 4.165814 6.368741 2.795161 4.992178 15 C 1.744967 4.153438 7.799989 2.981803 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238443 9.915077 4.311583 5.640445 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593794 21 C 5.787720 3.382630 5.783001 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036586 5.778992 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608435 11.058021 5.102000 6.627950 25 C 6.977622 4.985260 6.169044 4.057946 2.083026 26 C 4.699344 8.692039 12.360454 6.455516 7.727479 27 C 4.960115 8.029102 10.981500 4.832889 6.760323 28 C 6.069808 9.960462 13.451354 7.375507 8.767235 29 C 6.275435 9.385634 12.190980 6.000427 7.924908 30 C 6.751811 10.277101 13.379022 7.184312 8.859871 31 C 8.175441 11.663966 14.630044 8.410149 10.109636 32 H 2.791835 2.402987 6.047848 3.294280 4.037422 33 H 3.250102 3.869023 7.398555 2.521120 2.072697 34 H 3.180976 2.292464 6.432268 3.337995 2.055081 35 H 4.379217 4.993504 6.931474 2.496352 5.172693 36 H 4.822951 3.996984 5.440113 3.071904 5.113216 37 H 3.908815 4.693908 7.047902 3.822059 5.900636 38 H 5.136293 4.527643 6.317093 0.971578 2.520605 39 H 6.388346 4.477896 4.487694 2.325495 3.902916 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421270 42 H 5.646098 2.967079 5.842499 4.860723 2.124471 43 H 2.444569 6.785604 11.052646 6.066249 6.574373 44 H 7.932429 5.979890 6.581458 4.657537 3.120478 45 H 4.431104 8.664128 12.603964 6.942970 7.931527 46 H 4.882443 7.410329 10.056507 3.923953 6.133591 47 H 6.770411 10.815447 14.444071 8.406143 9.655008 48 H 7.094786 9.861917 12.302528 6.169328 8.262930 6 7 8 9 10 6 N 0.000000 7 N 5.184397 0.000000 8 N 7.006194 2.252428 0.000000 9 N 7.585508 10.854496 12.937267 0.000000 10 C 3.196769 2.956977 4.400787 10.315135 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553937 2.418860 3.593681 10.379685 1.543397 13 C 4.630221 3.287092 4.147059 11.736179 1.526371 14 C 2.979526 5.374654 6.881582 10.003991 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524844 16 C 5.498289 4.074231 4.237974 12.852523 2.558660 17 C 5.430870 3.614865 4.528173 12.092967 2.539440 18 C 1.375147 6.044673 7.792486 6.845608 4.382222 19 C 6.820976 4.963675 4.701162 14.137763 3.846536 20 C 6.765931 4.582417 4.965890 13.439138 3.828558 21 C 6.060111 2.197218 1.319437 12.415082 3.519536 22 C 2.308266 6.444894 7.889260 7.756889 4.737820 23 C 7.342244 5.152164 5.027052 14.379162 4.311112 24 C 2.445947 6.802152 8.711626 5.379324 5.490859 25 C 6.489457 1.320549 1.351569 11.998630 4.057552 26 C 3.731689 7.951994 9.769129 4.820246 6.768390 27 C 2.814969 6.669913 8.763879 4.822622 5.558788 28 C 4.861302 8.836692 10.742512 3.501495 7.865928 29 C 4.196095 7.698686 9.833966 3.503586 6.848612 30 C 5.051787 8.727506 10.776722 2.586532 7.905582 31 C 6.444747 9.873991 11.947934 1.159155 9.223285 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985758 2.712144 4.198051 9.402930 2.148450 34 H 3.949858 3.294604 3.911755 10.982043 2.193796 35 H 2.718795 5.308816 7.079714 9.189172 2.805569 36 H 4.010093 5.448754 6.768453 10.944749 2.747876 37 H 3.225045 6.382738 7.832262 10.058248 3.485085 38 H 3.773025 2.024603 4.126101 9.661780 1.926789 39 H 5.186646 3.566816 4.905378 11.372571 2.703401 40 H 7.562744 5.763721 5.178326 14.988806 4.705344 41 H 7.497761 5.193962 5.610043 13.831176 4.698599 42 H 6.362299 3.221417 2.146823 12.977215 3.912260 43 H 3.347241 7.273907 8.612721 7.729490 5.746109 44 H 7.221937 2.096436 2.142938 12.241720 4.891883 45 H 4.092401 8.317071 9.970040 5.620681 7.051860 46 H 2.430335 5.958638 8.112963 5.641334 4.786961 47 H 5.825666 9.765947 11.604338 3.480340 8.839162 48 H 4.823142 7.873867 10.074318 3.484221 7.182998 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479930 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377666 5.854525 4.257440 2.213532 19 C 4.438145 4.369269 2.442874 4.868144 5.811503 20 C 4.706359 4.807469 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430302 5.995370 5.368444 22 C 3.902421 4.462684 6.132466 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493390 24 C 4.915481 5.510358 6.982246 5.285705 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626780 8.271414 6.570692 4.715974 27 C 5.182513 5.790612 6.990111 5.292948 4.101858 28 C 7.329470 7.762123 9.367883 7.628169 5.958462 29 C 6.539927 7.059250 8.253762 6.554744 5.483567 30 C 7.503859 7.955973 9.365204 7.626021 6.284214 31 C 8.875242 9.282516 10.661058 8.923815 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714768 1.085744 2.893506 4.194699 3.000956 35 H 2.150346 4.149351 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663723 6.461514 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751076 6.231004 5.505674 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334629 6.780291 8.538398 6.894961 4.845078 46 H 4.522986 5.212774 6.146633 4.512179 3.689293 47 H 8.269175 8.652932 10.348890 8.608948 6.854174 48 H 6.998266 7.509623 8.502986 6.866324 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188436 6.811795 4.132501 4.810818 22 C 6.622634 7.216202 1.368392 7.975536 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707615 1.466548 9.219147 9.076528 25 C 4.522275 4.151360 7.325864 5.119927 4.784047 26 C 9.083250 9.060683 2.503737 10.444412 10.427693 27 C 8.064139 7.477994 2.472177 9.355009 8.845350 28 C 10.270698 10.044787 3.768999 11.622409 11.422489 29 C 9.377964 8.637874 3.748474 10.650243 9.992449 30 C 10.408274 9.860949 4.259104 11.721403 11.230583 31 C 11.749454 11.073398 5.686460 13.046642 12.431120 32 H 2.760819 3.816951 4.306999 3.974934 4.781510 33 H 4.116699 4.454790 3.602463 5.440110 5.705746 34 H 2.947728 4.203391 4.621976 4.235532 5.205816 35 H 4.576344 3.790137 4.033837 5.595141 4.953743 36 H 3.408782 2.926058 5.315651 4.184055 3.783260 37 H 4.576539 4.561197 4.306009 5.529210 5.512100 38 H 3.955206 2.860593 4.879350 5.003838 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338363 4.694722 7.039707 4.004214 5.209367 43 H 7.534222 8.247875 2.209274 8.878389 9.507501 44 H 5.391290 4.667080 8.066020 5.860541 5.182449 45 H 9.207996 9.454524 2.733926 10.574688 10.798335 46 H 7.300188 6.520103 2.654665 8.544045 7.873872 47 H 11.200697 11.071990 4.642849 12.562485 12.449443 48 H 9.714047 8.717963 4.613319 10.928731 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858204 2.533826 9.730167 0.000000 25 C 2.084631 7.647182 5.213025 8.084688 0.000000 26 C 8.895711 3.025002 11.030073 1.398391 9.195966 27 C 8.066059 3.762967 9.672801 1.398285 7.950486 28 C 9.966185 4.404188 12.122374 2.416914 10.061408 29 C 9.230788 4.943139 10.896713 2.417045 8.932898 30 C 10.122788 5.206366 12.067113 2.792794 9.945886 31 C 11.372051 6.610484 13.330345 4.220170 11.050806 32 H 4.770404 4.224608 4.818668 5.677302 5.910397 33 H 3.242548 3.771767 6.090678 4.619529 3.878423 34 H 2.644511 4.386051 5.191174 5.900068 4.125571 35 H 6.310425 4.835702 5.722498 4.811632 6.487974 36 H 5.977262 5.788442 4.312075 6.337265 6.423217 37 H 6.866088 4.695512 5.916393 5.335337 7.509512 38 H 3.744335 5.583946 5.055367 5.570194 3.224896 39 H 4.676444 7.180690 3.364805 7.310546 4.233842 40 H 4.580506 8.491042 2.155722 9.946752 5.813578 41 H 5.645346 9.351515 2.135856 9.737065 5.297894 42 H 1.077179 6.805481 4.890346 8.200907 3.141137 43 H 7.495849 1.076215 9.760847 2.939877 8.430391 44 H 3.125130 8.496509 5.740725 8.695968 1.076922 45 H 9.011436 2.729077 11.279741 2.155586 9.531879 46 H 7.465874 4.019536 8.764750 2.137951 7.245537 47 H 10.812160 5.065278 13.112439 3.397100 10.965731 48 H 9.583960 5.880746 11.042273 3.397311 9.067762 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684659 4.935847 6.782471 6.166405 6.994915 34 H 6.905702 6.393455 8.135130 7.703963 8.492328 35 H 6.155308 4.567267 7.079531 5.745963 6.908928 36 H 7.641649 6.262157 8.679875 7.488445 8.617479 37 H 6.510019 5.477942 7.585304 6.716384 7.679762 38 H 6.878420 5.241758 7.733335 6.315574 7.492518 39 H 8.692006 6.902662 9.568023 7.970172 9.251654 40 H 11.115096 10.188876 12.341806 11.511526 12.528665 41 H 11.112968 9.373980 12.033265 10.441312 11.732304 42 H 9.172730 8.566284 10.323556 9.787213 10.608064 43 H 2.918231 4.306192 4.251123 5.305740 5.287653 44 H 9.810044 8.420342 10.573010 9.292795 10.339609 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310413 3.326627 0.000000 34 H 9.860036 2.569549 1.773748 0.000000 35 H 8.144490 3.051610 4.221812 4.677294 0.000000 36 H 9.885684 2.507716 4.711256 4.520811 1.771418 37 H 8.977997 2.481677 4.887657 4.824468 1.768631 38 H 8.661107 4.021567 2.530844 3.477143 3.441561 39 H 10.395782 4.260712 4.486808 4.652140 3.443779 40 H 13.880472 4.514213 6.118361 4.702369 6.481130 41 H 12.868361 5.748875 6.554734 6.208336 5.498378 42 H 11.904188 4.686793 3.636819 2.543241 6.701905 43 H 6.621749 5.159313 4.589509 5.146984 5.893663 44 H 11.355643 6.844795 4.764700 5.173443 7.097976 45 H 4.571689 6.838857 5.868006 6.893417 6.637269 46 H 4.588435 5.533689 4.471855 5.918483 3.687657 47 H 2.665328 8.940388 7.657963 8.959213 8.104038 48 H 2.666965 8.006617 6.669998 8.255186 5.947838 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030781 4.588938 2.400735 0.000000 40 H 5.012719 6.203713 5.973801 4.938234 0.000000 41 H 4.425032 6.191364 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555217 5.339185 4.216682 43 H 6.831244 5.669366 6.558943 8.232595 9.327578 44 H 7.099285 8.264028 3.743431 4.593962 6.582530 45 H 7.975072 6.751370 7.385594 9.197417 11.158011 46 H 5.407598 4.834100 4.361588 5.890326 9.428245 47 H 9.673616 8.510766 8.750575 10.620950 13.245280 48 H 7.710655 7.101378 6.423431 7.945955 11.846198 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390224 7.451968 0.000000 44 H 5.497808 4.153381 9.283162 0.000000 45 H 11.556148 9.167837 2.260232 10.223838 0.000000 46 H 8.356568 8.027148 4.769048 7.687986 4.279918 47 H 13.081592 11.124415 4.703256 11.485180 2.451355 48 H 10.378807 10.227707 6.322889 9.316591 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469331922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071012630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2853 1256. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000003464 -0.000002071 2 9 0.000000209 -0.000003809 -0.000001363 3 9 0.000000385 -0.000000416 -0.000001582 4 8 -0.000000096 0.000001463 0.000000538 5 7 -0.000000853 -0.000001953 0.000002885 6 7 0.000000291 0.000000205 -0.000001268 7 7 -0.000000997 -0.000000265 0.000003937 8 7 -0.000001317 -0.000002541 0.000004905 9 7 -0.000000223 0.000005665 0.000001774 10 6 0.000000058 -0.000000378 -0.000000218 11 6 0.000000525 -0.000000718 -0.000002105 12 6 -0.000000390 -0.000002000 0.000001240 13 6 0.000000121 -0.000000406 -0.000000551 14 6 0.000000917 0.000001056 -0.000003445 15 6 0.000000430 -0.000001080 -0.000001830 16 6 0.000000232 -0.000002087 -0.000001142 17 6 0.000000134 0.000001326 -0.000000377 18 6 0.000000257 -0.000000559 -0.000001045 19 6 0.000000287 -0.000002157 -0.000001499 20 6 0.000000234 0.000001345 -0.000000700 21 6 -0.000001017 -0.000003239 0.000003489 22 6 0.000000258 -0.000002558 -0.000001424 23 6 0.000000312 -0.000000405 -0.000001228 24 6 0.000000135 0.000000744 -0.000000468 25 6 -0.000001380 -0.000000677 0.000005180 26 6 0.000000162 0.000000109 -0.000000377 27 6 0.000000120 0.000002713 0.000000006 28 6 0.000000012 0.000001387 0.000000080 29 6 0.000000093 0.000003967 0.000000687 30 6 -0.000000008 0.000003310 0.000000685 31 6 -0.000000353 0.000004563 0.000001378 32 1 0.000000645 -0.000002024 -0.000002792 33 1 -0.000000500 -0.000001716 0.000001719 34 1 -0.000000292 -0.000003470 0.000000615 35 1 0.000000807 0.000002361 -0.000002807 36 1 0.000000994 0.000001359 -0.000003689 37 1 0.000001264 0.000000764 -0.000004829 38 1 -0.000000414 0.000001520 0.000001879 39 1 0.000000083 0.000002662 0.000000063 40 1 0.000000367 -0.000003513 -0.000001910 41 1 0.000000233 0.000002679 -0.000000531 42 1 -0.000000891 -0.000004681 0.000002798 43 1 0.000000228 -0.000003509 -0.000001358 44 1 -0.000001581 0.000000344 0.000006233 45 1 0.000000140 -0.000001407 -0.000000769 46 1 0.000000112 0.000003192 -0.000000009 47 1 -0.000000065 0.000000835 0.000000248 48 1 -0.000000072 0.000005463 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000026 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 2.27D-11 DEPred=-2.97D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00238 0.00319 0.00374 0.00613 Eigenvalues --- 0.00758 0.00959 0.01417 0.01451 0.01592 Eigenvalues --- 0.01860 0.01936 0.01937 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02222 0.02231 Eigenvalues --- 0.02242 0.02252 0.02255 0.02279 0.02292 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02480 Eigenvalues --- 0.02518 0.02601 0.02740 0.03172 0.04120 Eigenvalues --- 0.04911 0.05204 0.05475 0.05586 0.05681 Eigenvalues --- 0.05798 0.06081 0.06317 0.06618 0.06897 Eigenvalues --- 0.07879 0.08258 0.08559 0.09231 0.13024 Eigenvalues --- 0.14708 0.15450 0.15737 0.15987 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16015 0.16028 Eigenvalues --- 0.16043 0.16138 0.16228 0.16971 0.17321 Eigenvalues --- 0.18948 0.19139 0.20809 0.22117 0.22432 Eigenvalues --- 0.22554 0.22818 0.23574 0.23973 0.24253 Eigenvalues --- 0.24726 0.24922 0.24959 0.25113 0.25141 Eigenvalues --- 0.25398 0.25593 0.25936 0.26263 0.27862 Eigenvalues --- 0.29035 0.29611 0.30495 0.31998 0.32698 Eigenvalues --- 0.32997 0.33614 0.34081 0.34535 0.34970 Eigenvalues --- 0.35010 0.35036 0.35319 0.35711 0.35883 Eigenvalues --- 0.35940 0.35966 0.36050 0.36145 0.36181 Eigenvalues --- 0.36216 0.36284 0.36509 0.36615 0.36654 Eigenvalues --- 0.38678 0.40079 0.41840 0.42622 0.42932 Eigenvalues --- 0.43986 0.44476 0.45200 0.46017 0.46672 Eigenvalues --- 0.47243 0.47696 0.48001 0.48263 0.48359 Eigenvalues --- 0.48842 0.49153 0.50384 0.52881 0.53065 Eigenvalues --- 0.53918 0.54732 0.55977 0.57034 0.60936 Eigenvalues --- 0.65844 0.66478 1.28840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.42400512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34278097D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85358 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17797 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00006 -0.00006 -3.03721 D90 0.10464 -0.00000 0.00000 -0.00006 -0.00006 0.10458 D91 0.11000 -0.00000 0.00000 -0.00007 -0.00007 0.10994 D92 -3.03139 -0.00000 0.00000 -0.00007 -0.00007 -3.03146 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.579617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589704 2.604815 2 9 0 -3.553217 -0.922609 1.742774 3 9 0 -6.929464 -0.949149 -1.488836 4 8 0 -0.781925 0.296199 -1.225478 5 7 0 -2.162985 1.985908 0.796621 6 7 0 1.557655 -1.052111 0.242959 7 7 0 -1.952333 2.722410 -0.314857 8 7 0 -3.770037 3.465075 0.788697 9 7 0 8.637582 0.813642 -1.740358 10 6 0 -1.499932 -0.193381 -0.121935 11 6 0 -0.867504 -1.557381 0.270759 12 6 0 -1.362025 0.809635 1.042975 13 6 0 -2.968106 -0.399159 -0.485153 14 6 0 -0.773070 -2.484125 -0.937965 15 6 0 0.486267 -1.378398 0.890775 16 6 0 -3.928670 -0.756621 0.453157 17 6 0 -3.409641 -0.235958 -1.795242 18 6 0 2.649084 -0.943722 1.072456 19 6 0 -5.261912 -0.947351 0.151696 20 6 0 -4.738698 -0.418080 -2.151161 21 6 0 -3.256435 2.432397 1.429556 22 6 0 2.388546 -1.197871 2.391555 23 6 0 -5.642522 -0.770704 -1.166602 24 6 0 3.943400 -0.573155 0.490915 25 6 0 -2.940991 3.596737 -0.270589 26 6 0 5.117470 -0.564155 1.250504 27 6 0 4.009632 -0.218160 -0.859935 28 6 0 6.324767 -0.207180 0.682300 29 6 0 5.212714 0.139616 -1.438569 30 6 0 6.379313 0.147838 -0.669343 31 6 0 7.625317 0.515386 -1.260771 32 1 0 -1.527371 -1.994834 1.021243 33 1 0 -0.315946 1.101872 1.117556 34 1 0 -1.683446 0.381053 1.987351 35 1 0 -0.090129 -2.060850 -1.669910 36 1 0 -1.751056 -2.613690 -1.398596 37 1 0 -0.399879 -3.460425 -0.633909 38 1 0 -1.005502 1.237573 -1.313752 39 1 0 -2.679804 0.034353 -2.543591 40 1 0 -5.973246 -1.219458 0.915795 41 1 0 -5.075229 -0.290654 -3.169003 42 1 0 -3.627225 1.983648 2.335897 43 1 0 3.062512 -1.175365 3.230305 44 1 0 -3.059346 4.354107 -1.026990 45 1 0 5.093013 -0.845524 2.293900 46 1 0 3.100985 -0.226791 -1.443305 47 1 0 7.228186 -0.204145 1.274685 48 1 0 5.256871 0.414079 -2.482616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531187 4.239820 6.277936 0.000000 5 N 4.945530 3.359676 6.046254 2.975118 0.000000 6 N 2.557851 5.327967 8.662615 3.073742 4.835211 7 N 5.860509 4.481388 6.295268 2.843517 1.349886 8 N 7.010906 4.495447 5.886808 4.798697 2.184174 9 N 9.332349 12.796966 15.668555 9.447749 11.156286 10 C 3.792618 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127749 6.341409 2.383654 3.809160 12 C 3.549306 2.879533 6.363943 2.397084 1.444246 13 C 4.968417 2.362205 4.123375 2.410600 2.824838 14 C 3.953271 4.165802 6.368735 2.795164 4.992178 15 C 1.744968 4.153442 7.799992 2.981798 4.283219 16 C 5.204050 1.353378 3.579548 3.718636 3.279799 17 C 6.195068 3.606891 3.604398 2.740932 3.634362 18 C 2.534874 6.238454 9.915081 4.311581 5.640463 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593786 21 C 5.787701 3.382639 5.782993 4.211383 1.339997 22 C 1.711771 5.983413 10.096762 5.036573 5.778988 23 C 7.455130 3.585072 1.338618 4.976660 4.853898 24 C 3.973641 7.608451 11.058026 5.102007 6.627986 25 C 6.977596 4.985272 6.169045 4.057946 2.083026 26 C 4.699343 8.692044 12.360453 6.455506 7.727474 27 C 4.960117 8.029136 10.981516 4.832930 6.760421 28 C 6.069807 9.960472 13.451356 7.375506 8.767248 29 C 6.275438 9.385670 12.190997 6.000469 7.925011 30 C 6.751812 10.277126 13.379032 7.184333 8.859933 31 C 8.175442 11.663993 14.630055 8.410173 10.109706 32 H 2.791836 2.402983 6.047856 3.294280 4.037421 33 H 3.250071 3.869024 7.398553 2.521122 2.072697 34 H 3.180962 2.292464 6.432263 3.337996 2.055081 35 H 4.379226 4.993494 6.931462 2.496354 5.172693 36 H 4.822959 3.996967 5.440105 3.071911 5.113214 37 H 3.908834 4.693898 7.047900 3.822060 5.900636 38 H 5.136267 4.527647 6.317098 0.971578 2.520604 39 H 6.388339 4.477896 4.487693 2.325495 3.902907 40 H 6.928411 2.574598 2.601859 5.816535 4.980629 41 H 8.294218 5.180873 2.587424 4.749120 5.421261 42 H 5.646084 2.967086 5.842487 4.860721 2.124471 43 H 2.444567 6.785610 11.052649 6.066235 6.574366 44 H 7.932402 5.979903 6.581462 4.657538 3.120478 45 H 4.431102 8.664120 12.603959 6.942943 7.931479 46 H 4.882449 7.410376 10.056529 3.924024 6.133734 47 H 6.770409 10.815450 14.444069 8.406132 9.654998 48 H 7.094789 9.861963 12.302551 6.169389 8.263069 6 7 8 9 10 6 N 0.000000 7 N 5.184418 0.000000 8 N 7.006220 2.252428 0.000000 9 N 7.585509 10.854573 12.937358 0.000000 10 C 3.196781 2.956979 4.400787 10.315163 0.000000 11 C 2.477391 4.453809 5.823918 10.000650 1.553921 12 C 3.553963 2.418860 3.593682 10.379744 1.543397 13 C 4.630228 3.287095 4.147059 11.736201 1.526371 14 C 2.979518 5.374656 6.881581 10.003973 2.538058 15 C 1.293832 4.921072 6.448704 8.841484 2.524844 16 C 5.498297 4.074238 4.237980 12.852546 2.558660 17 C 5.430875 3.614862 4.528164 12.092983 2.539440 18 C 1.375147 6.044684 7.792505 6.845608 4.382227 19 C 6.820982 4.963681 4.701166 14.137782 3.846536 20 C 6.765935 4.582414 4.965880 13.439150 3.828558 21 C 6.060138 2.197218 1.319437 12.415166 3.519536 22 C 2.308266 6.444882 7.889257 7.756890 4.737815 23 C 7.342248 5.152165 5.027048 14.379177 4.311111 24 C 2.445947 6.802182 8.711664 5.379324 5.490872 25 C 6.489479 1.320549 1.351569 11.998716 4.057553 26 C 3.731692 7.951980 9.769122 4.820246 6.768387 27 C 2.814967 6.670015 8.763987 4.822622 5.558827 28 C 4.861305 8.836697 10.742526 3.501494 7.865933 29 C 4.196094 7.698796 9.834084 3.503586 6.848651 30 C 5.051788 8.727566 10.776793 2.586531 7.905605 31 C 6.444748 9.874062 11.948016 1.159155 9.223311 32 H 3.318409 4.921194 5.907135 10.901387 2.133739 33 H 2.985791 2.712142 4.198050 9.403000 2.148451 34 H 3.949886 3.294604 3.911755 10.982102 2.193796 35 H 2.718790 5.308819 7.079712 9.189157 2.805568 36 H 4.010087 5.448758 6.768450 10.944735 2.747876 37 H 3.225029 6.382740 7.832262 10.058210 3.485085 38 H 3.773033 2.024604 4.126102 9.661821 1.926789 39 H 5.186649 3.566808 4.905365 11.372586 2.703402 40 H 7.562750 5.763729 5.178333 14.988827 4.705343 41 H 7.497763 5.193956 5.610028 13.831185 4.698599 42 H 6.362327 3.221417 2.146823 12.977298 3.912258 43 H 3.347241 7.273892 8.612716 7.729492 5.746103 44 H 7.221957 2.096436 2.142938 12.241810 4.891885 45 H 4.092407 8.317011 9.969983 5.620679 7.051842 46 H 2.430331 5.958793 8.113117 5.641334 4.787022 47 H 5.825670 9.765926 11.604322 3.480340 8.839158 48 H 4.823140 7.874021 10.074480 3.484222 7.183051 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868246 3.845099 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857110 4.479932 17 C 3.532277 3.652598 1.392092 3.569409 4.868055 18 C 3.658646 4.377685 5.854530 4.257438 2.213533 19 C 4.438145 4.369267 2.442874 4.868134 5.811506 20 C 4.706362 4.807464 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430299 5.995368 5.368450 22 C 3.902421 4.462682 6.132464 4.768225 2.429732 23 C 5.048332 5.069749 2.784765 5.167170 6.493393 24 C 4.915482 5.510390 6.982256 5.285697 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151978 26 C 6.145430 6.626780 8.271412 6.570704 4.715976 27 C 5.182513 5.790693 6.990140 5.292913 4.101858 28 C 7.329473 7.762136 9.367886 7.628174 5.958464 29 C 6.539927 7.059332 8.253793 6.554711 5.483567 30 C 7.503861 7.956024 9.365222 7.626007 6.284215 31 C 8.875244 9.282572 10.661078 8.923799 7.692958 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158546 2.616623 34 H 2.714770 1.085744 2.893503 4.194699 3.000967 35 H 2.150346 4.149355 3.528118 1.086882 2.712025 36 H 2.164070 4.222767 2.686956 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728507 38 H 3.215818 2.421653 2.686500 3.747836 3.732107 39 H 3.706564 3.898854 2.123257 3.543501 4.880036 40 H 5.157408 5.039519 3.415613 5.663712 6.461517 41 H 5.580457 5.721825 3.413911 5.319531 6.971027 42 H 4.941633 2.860260 3.751071 6.231000 5.505684 43 H 4.934560 5.319884 7.125692 5.813693 3.485923 44 H 6.436925 4.441727 4.784919 7.210852 7.007911 45 H 6.334635 6.780256 8.538385 6.894991 4.845082 46 H 4.522985 5.212890 6.146677 4.512121 3.689293 47 H 8.269179 8.652928 10.348886 8.608963 6.854176 48 H 6.998264 7.509730 8.503027 6.866275 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740383 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402219 4.188426 6.811817 4.132500 4.810806 22 C 6.622636 7.216198 1.368392 7.975540 8.487753 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874298 7.707621 1.466548 9.219157 9.076532 25 C 4.522283 4.151355 7.325877 5.119934 4.784042 26 C 9.083251 9.060678 2.503737 10.444414 10.427689 27 C 8.064168 7.478016 2.472178 9.355033 8.845367 28 C 10.270704 10.044786 3.769000 11.622415 11.422488 29 C 9.377994 8.637897 3.748475 10.650268 9.992467 30 C 10.408294 9.860962 4.259105 11.721419 11.230593 31 C 11.749476 11.073413 5.686461 13.046660 12.431131 32 H 2.760821 3.816959 4.306998 3.974938 4.781519 33 H 4.116698 4.454788 3.602484 5.440109 5.705743 34 H 2.947726 4.203387 4.622000 4.235529 5.205810 35 H 4.576333 3.790132 4.033836 5.595129 4.953735 36 H 3.408767 2.926062 5.315649 4.184041 3.783261 37 H 4.576531 4.561201 4.306002 5.529203 5.512102 38 H 3.955210 2.860595 4.879348 5.003843 4.168835 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338361 4.694710 7.039733 4.004209 5.209353 43 H 7.534224 8.247871 2.209275 8.878393 9.507499 44 H 5.391299 4.667077 8.066030 5.860550 5.182446 45 H 9.207986 9.454511 2.733927 10.574681 10.798325 46 H 7.300229 6.520138 2.654667 8.544079 7.873899 47 H 11.200696 11.071984 4.642849 12.562484 12.449438 48 H 9.714087 8.717996 4.613319 10.928764 10.035624 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763749 8.794374 0.000000 24 C 7.858244 2.533826 9.730174 0.000000 25 C 2.084631 7.647172 5.213026 8.084721 0.000000 26 C 8.895710 3.024999 11.030072 1.398391 9.195952 27 C 8.066161 3.762970 9.672819 1.398285 7.950593 28 C 9.966202 4.404187 12.122376 2.416915 10.061414 29 C 9.230897 4.943142 10.896733 2.417045 8.933016 30 C 10.122856 5.206367 12.067125 2.792795 9.945953 31 C 11.372129 6.610485 13.330358 4.220171 11.050885 32 H 4.770404 4.224608 4.818675 5.677301 5.910399 33 H 3.242547 3.771759 6.090676 4.619569 3.878422 34 H 2.644511 4.386058 5.191170 5.900104 4.125571 35 H 6.310424 4.835707 5.722487 4.811627 6.487974 36 H 5.977256 5.788445 4.312067 6.337260 6.423219 37 H 6.866087 4.695519 5.916390 5.335319 7.509513 38 H 3.744334 5.583928 5.055371 5.570205 3.224897 39 H 4.676432 7.180684 3.364805 7.310549 4.233832 40 H 4.580509 8.491048 2.155722 9.946763 5.813588 41 H 5.645331 9.351512 2.135856 9.737066 5.297885 42 H 1.077179 6.805488 4.890334 8.200949 3.141137 43 H 7.495848 1.076215 9.760848 2.939877 8.430378 44 H 3.125130 8.496496 5.740729 8.695998 1.076922 45 H 9.011389 2.729071 11.279733 2.155586 9.531816 46 H 7.466016 4.019542 8.764777 2.137951 7.245696 47 H 10.812151 5.065275 13.112437 3.397100 10.965708 48 H 9.584106 5.880750 11.042299 3.397311 9.067929 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111776 8.060189 7.485672 8.364495 33 H 5.684657 4.935948 6.782487 6.166506 6.994976 34 H 6.905709 6.393531 8.135150 7.704041 8.492379 35 H 6.155323 4.567232 7.079539 5.745930 6.908916 36 H 7.641660 6.262128 8.679881 7.488416 8.617468 37 H 6.510033 5.477879 7.585306 6.716321 7.679731 38 H 6.878402 5.241821 7.733329 6.315639 7.492549 39 H 8.691999 6.902682 9.568020 7.970194 9.251664 40 H 11.115099 10.188899 12.341813 11.511551 12.528682 41 H 11.112963 9.373993 12.033262 10.441326 11.732310 42 H 9.172735 8.566382 10.323578 9.787317 10.608133 43 H 2.918226 4.306198 4.251120 5.305745 5.287655 44 H 9.810025 8.420450 10.573012 9.292917 10.339676 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861521 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310479 3.326623 0.000000 34 H 9.860092 2.569546 1.773748 0.000000 35 H 8.144477 3.051610 4.221821 4.677297 0.000000 36 H 9.885671 2.507715 4.711259 4.520806 1.771418 37 H 8.977962 2.481677 4.887661 4.824469 1.768631 38 H 8.661143 4.021567 2.530842 3.477142 3.441562 39 H 10.395794 4.260722 4.486806 4.652136 3.443779 40 H 13.880491 4.514215 6.118360 4.702366 6.481117 41 H 12.868369 5.748886 6.554731 6.208330 5.498372 42 H 11.904265 4.686792 3.636819 2.543240 6.701903 43 H 6.621751 5.159313 4.589499 5.146989 5.893669 44 H 11.355723 6.844798 4.764699 5.173443 7.097976 45 H 4.571688 6.838863 5.867961 6.893393 6.637302 46 H 4.588434 5.533683 4.471999 5.918586 3.687592 47 H 2.665328 8.940390 7.657957 8.959216 8.104057 48 H 2.666965 8.006612 6.670127 8.255284 5.947788 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785410 0.000000 39 H 3.030795 4.588946 2.400735 0.000000 40 H 5.012701 6.203703 5.973806 4.938234 0.000000 41 H 4.425038 6.191369 4.726532 2.496964 4.284237 42 H 6.213047 6.990954 4.555216 5.339172 4.216680 43 H 6.831247 5.669374 6.558923 8.232587 9.327584 44 H 7.099289 8.264030 3.743433 4.593953 6.582542 45 H 7.975100 6.751417 7.385549 9.197402 11.158006 46 H 5.407550 4.834001 4.361695 5.890361 9.428277 47 H 9.673631 8.510785 8.750553 10.620941 13.245281 48 H 7.710612 7.101290 6.423528 7.945988 11.846231 41 42 43 44 45 41 H 0.000000 42 H 6.129689 0.000000 43 H 10.390221 7.451974 0.000000 44 H 5.497800 4.153381 9.283145 0.000000 45 H 11.556138 9.167799 2.260217 10.223768 0.000000 46 H 8.356589 8.027280 4.769057 7.688148 4.279919 47 H 13.081585 11.124413 4.703250 11.485151 2.451353 48 H 10.378828 10.227844 6.322896 9.316767 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892396 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2457042002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2058722783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2597 2150. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000003508 -0.000002153 2 9 0.000000201 -0.000003837 -0.000001363 3 9 0.000000515 -0.000000409 -0.000001511 4 8 -0.000000011 0.000001509 0.000000539 5 7 -0.000000632 -0.000001992 0.000002821 6 7 0.000000429 0.000000245 -0.000001305 7 7 -0.000001032 -0.000000388 0.000003935 8 7 -0.000001326 -0.000002629 0.000004872 9 7 -0.000000252 0.000005701 0.000001764 10 6 -0.000000010 -0.000000352 -0.000000230 11 6 0.000000525 -0.000000704 -0.000002152 12 6 -0.000000410 -0.000001899 0.000001294 13 6 0.000000161 -0.000000348 -0.000000662 14 6 0.000000919 0.000001007 -0.000003468 15 6 0.000000427 -0.000001082 -0.000001654 16 6 0.000000080 -0.000002133 -0.000001072 17 6 0.000000149 0.000001266 -0.000000374 18 6 0.000000108 -0.000000623 -0.000001117 19 6 0.000000464 -0.000002136 -0.000001382 20 6 0.000000226 0.000001315 -0.000000633 21 6 -0.000001069 -0.000003165 0.000003566 22 6 0.000000331 -0.000002510 -0.000001389 23 6 0.000000116 -0.000000384 -0.000001470 24 6 0.000000240 0.000000752 -0.000000416 25 6 -0.000001409 -0.000000582 0.000005237 26 6 0.000000098 0.000000064 -0.000000384 27 6 0.000000053 0.000002746 -0.000000025 28 6 -0.000000034 0.000001306 0.000000257 29 6 -0.000000076 0.000003987 0.000000682 30 6 -0.000000009 0.000003341 0.000000640 31 6 -0.000000132 0.000004568 0.000001333 32 1 0.000000571 -0.000002018 -0.000002759 33 1 -0.000000507 -0.000001719 0.000001708 34 1 -0.000000261 -0.000003502 0.000000581 35 1 0.000000823 0.000002388 -0.000002811 36 1 0.000001014 0.000001371 -0.000003661 37 1 0.000001266 0.000000773 -0.000004821 38 1 -0.000000481 0.000001475 0.000001880 39 1 0.000000092 0.000002659 0.000000095 40 1 0.000000321 -0.000003501 -0.000001927 41 1 0.000000225 0.000002670 -0.000000528 42 1 -0.000000889 -0.000004658 0.000002786 43 1 0.000000229 -0.000003494 -0.000001388 44 1 -0.000001568 0.000000346 0.000006204 45 1 0.000000134 -0.000001455 -0.000000812 46 1 0.000000105 0.000003211 0.000000028 47 1 -0.000000010 0.000000820 0.000000227 48 1 -0.000000051 0.000005510 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000041 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -4.55D-12 DEPred=-1.58D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00232 0.00342 0.00366 0.00606 Eigenvalues --- 0.00760 0.00965 0.01411 0.01454 0.01590 Eigenvalues --- 0.01861 0.01933 0.01938 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02209 0.02220 0.02230 Eigenvalues --- 0.02242 0.02251 0.02255 0.02279 0.02290 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02479 Eigenvalues --- 0.02519 0.02602 0.02742 0.03155 0.04099 Eigenvalues --- 0.04911 0.05219 0.05472 0.05587 0.05681 Eigenvalues --- 0.05798 0.06085 0.06334 0.06572 0.06909 Eigenvalues --- 0.07873 0.08192 0.08553 0.09237 0.12928 Eigenvalues --- 0.14621 0.15389 0.15728 0.15987 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16014 0.16028 Eigenvalues --- 0.16045 0.16141 0.16225 0.16955 0.17331 Eigenvalues --- 0.18903 0.19210 0.20823 0.22108 0.22401 Eigenvalues --- 0.22495 0.22794 0.23561 0.23958 0.24255 Eigenvalues --- 0.24722 0.24925 0.24971 0.25118 0.25141 Eigenvalues --- 0.25399 0.25618 0.25935 0.26245 0.27965 Eigenvalues --- 0.28944 0.29585 0.30507 0.32005 0.32675 Eigenvalues --- 0.32973 0.33653 0.34032 0.34523 0.34970 Eigenvalues --- 0.35011 0.35035 0.35315 0.35686 0.35879 Eigenvalues --- 0.35940 0.35966 0.36049 0.36145 0.36180 Eigenvalues --- 0.36204 0.36285 0.36510 0.36608 0.36658 Eigenvalues --- 0.38674 0.40162 0.41858 0.42645 0.42937 Eigenvalues --- 0.43984 0.44258 0.45178 0.46003 0.46656 Eigenvalues --- 0.47242 0.47592 0.48006 0.48269 0.48352 Eigenvalues --- 0.48850 0.49157 0.50414 0.52923 0.53076 Eigenvalues --- 0.53899 0.54766 0.55968 0.56892 0.60909 Eigenvalues --- 0.65883 0.66493 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.08281888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38560 0.61440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24633 -0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17690 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00001 -0.90842 D31 1.24178 -0.00000 0.00000 0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00001 -2.99094 D33 -2.96976 0.00000 0.00001 0.00000 0.00001 -2.96975 D34 -0.81956 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 0.00000 0.00001 1.23091 D36 1.18633 -0.00000 0.00000 0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00000 0.00000 0.00001 -2.94664 D38 -0.89618 -0.00000 0.00000 0.00000 0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21342 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00001 0.00000 0.00002 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00002 0.00000 0.00002 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00002 0.88052 D67 -0.17797 0.00000 0.00002 0.00000 0.00002 -0.17795 D68 2.97344 0.00000 0.00001 0.00000 0.00002 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00004 -0.00000 0.00004 -3.03718 D90 0.10458 0.00000 0.00004 -0.00000 0.00004 0.10461 D91 0.10994 0.00000 0.00004 -0.00000 0.00004 0.10998 D92 -3.03146 0.00000 0.00004 -0.00000 0.00004 -3.03142 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00001 0.00000 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00001 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.514803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589729 2.604816 2 9 0 -3.553212 -0.922584 1.742783 3 9 0 -6.929470 -0.949142 -1.488816 4 8 0 -0.781924 0.296177 -1.225492 5 7 0 -2.162965 1.985910 0.796600 6 7 0 1.557650 -1.052117 0.242964 7 7 0 -1.952319 2.722399 -0.314887 8 7 0 -3.770009 3.465087 0.788675 9 7 0 8.637563 0.813695 -1.740343 10 6 0 -1.499929 -0.193390 -0.121941 11 6 0 -0.867508 -1.557390 0.270762 12 6 0 -1.362010 0.809634 1.042960 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773077 -2.484142 -0.937956 15 6 0 0.486263 -1.378410 0.890779 16 6 0 -3.928669 -0.756608 0.453165 17 6 0 -3.409643 -0.235976 -1.795242 18 6 0 2.649080 -0.943733 1.072459 19 6 0 -5.261913 -0.947334 0.151710 20 6 0 -4.738703 -0.418095 -2.151155 21 6 0 -3.256406 2.432412 1.429541 22 6 0 2.388544 -1.197892 2.391558 23 6 0 -5.642526 -0.770700 -1.166589 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940971 3.596732 -0.270619 26 6 0 5.117472 -0.564203 1.250496 27 6 0 4.009614 -0.218103 -0.859915 28 6 0 6.324766 -0.207215 0.682295 29 6 0 5.212692 0.139687 -1.438547 30 6 0 6.379300 0.147864 -0.669333 31 6 0 7.625301 0.515426 -1.260759 32 1 0 -1.527378 -1.994835 1.021248 33 1 0 -0.315929 1.101866 1.117532 34 1 0 -1.683429 0.381062 1.987341 35 1 0 -0.090132 -2.060876 -1.669902 36 1 0 -1.751063 -2.613705 -1.398587 37 1 0 -0.399892 -3.460443 -0.633892 38 1 0 -1.005500 1.237550 -1.313774 39 1 0 -2.679807 0.034322 -2.543597 40 1 0 -5.973247 -1.219428 0.915815 41 1 0 -5.075236 -0.290680 -3.168998 42 1 0 -3.627192 1.983675 2.335889 43 1 0 3.062511 -1.175388 3.230307 44 1 0 -3.059327 4.354095 -1.027028 45 1 0 5.093024 -0.845622 2.293879 46 1 0 3.100960 -0.226699 -1.443275 47 1 0 7.228192 -0.204216 1.274668 48 1 0 5.256841 0.414196 -2.482582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531200 4.239820 6.277935 0.000000 5 N 4.945545 3.359671 6.046257 2.975118 0.000000 6 N 2.557851 5.327959 8.662613 3.073738 4.835194 7 N 5.860527 4.481380 6.295265 2.843516 1.349886 8 N 7.010918 4.495440 5.886814 4.798699 2.184174 9 N 9.332348 12.796947 15.668547 9.447732 11.156235 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549320 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953265 4.165810 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353377 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238446 9.915078 4.311583 5.640451 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787712 3.382634 5.783002 4.211385 1.339997 22 C 1.711771 5.983408 10.096759 5.036582 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608440 11.058023 5.102003 6.627961 25 C 6.977613 4.985263 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455513 7.727474 27 C 4.960116 8.029114 10.981506 4.832904 6.760358 28 C 6.069808 9.960464 13.451355 7.375507 8.767237 29 C 6.275436 9.385646 12.190987 6.000442 7.924944 30 C 6.751811 10.277109 13.379026 7.184319 8.859891 31 C 8.175441 11.663974 14.630049 8.410158 10.109659 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250092 3.869023 7.398555 2.521121 2.072697 34 H 3.180970 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993501 6.931470 2.496352 5.172693 36 H 4.822954 3.996979 5.440111 3.071906 5.113216 37 H 3.908821 4.693905 7.047902 3.822059 5.900636 38 H 5.136285 4.527644 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646091 2.967084 5.842502 4.860724 2.124471 43 H 2.444568 6.785605 11.052646 6.066245 6.574370 44 H 7.932420 5.979893 6.581457 4.657537 3.120478 45 H 4.431103 8.664123 12.603961 6.942960 7.931506 46 H 4.882445 7.410346 10.056516 3.923980 6.133644 47 H 6.770411 10.815446 14.444070 8.406139 9.655001 48 H 7.094787 9.861933 12.302538 6.169351 8.262980 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854523 12.937297 0.000000 10 C 3.196773 2.956977 4.400788 10.315144 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553920 12 C 3.553945 2.418860 3.593681 10.379704 1.543397 13 C 4.630223 3.287091 4.147061 11.736187 1.526371 14 C 2.979523 5.374654 6.881583 10.003985 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498292 4.074231 4.237977 12.852530 2.558660 17 C 5.430872 3.614862 4.528174 12.092973 2.539440 18 C 1.375147 6.044677 7.792491 6.845608 4.382223 19 C 6.820978 4.963675 4.701166 14.137769 3.846536 20 C 6.765933 4.582414 4.965891 13.439143 3.828558 21 C 6.060119 2.197218 1.319437 12.415109 3.519537 22 C 2.308266 6.444891 7.889257 7.756889 4.737818 23 C 7.342245 5.152162 5.027054 14.379167 4.311112 24 C 2.445947 6.802163 8.711637 5.379324 5.490863 25 C 6.489465 1.320549 1.351569 11.998660 4.057552 26 C 3.731690 7.951988 9.769123 4.820246 6.768388 27 C 2.814968 6.669951 8.763918 4.822622 5.558802 28 C 4.861303 8.836693 10.742513 3.501494 7.865929 29 C 4.196094 7.698727 9.834008 3.503585 6.848626 30 C 5.051787 8.727528 10.776745 2.586531 7.905590 31 C 6.444747 9.874017 11.947961 1.159155 9.223294 32 H 3.318410 4.921192 5.907134 10.901388 2.133739 33 H 2.985768 2.712144 4.198050 9.402952 2.148450 34 H 3.949867 3.294604 3.911755 10.982062 2.193796 35 H 2.718793 5.308816 7.079715 9.189167 2.805569 36 H 4.010091 5.448754 6.768454 10.944744 2.747876 37 H 3.225040 6.382737 7.832264 10.058235 3.485085 38 H 3.773029 2.024603 4.126102 9.661795 1.926789 39 H 5.186647 3.566812 4.905377 11.372577 2.703401 40 H 7.562746 5.763722 5.178330 14.988813 4.705344 41 H 7.497762 5.193959 5.610042 13.831180 4.698599 42 H 6.362308 3.221417 2.146823 12.977240 3.912261 43 H 3.347241 7.273903 8.612717 7.729490 5.746107 44 H 7.221945 2.096436 2.142938 12.241752 4.891883 45 H 4.092403 8.317048 9.970014 5.620680 7.051852 46 H 2.430333 5.958697 8.113020 5.641334 4.786983 47 H 5.825668 9.765938 11.604327 3.480340 8.839160 48 H 4.823141 7.873925 10.074377 3.484221 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377671 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368445 22 C 3.902421 4.462682 6.132465 4.768223 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915482 5.510368 6.982249 5.285702 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570697 4.715975 27 C 5.182513 5.790640 6.990121 5.292935 4.101858 28 C 7.329471 7.762125 9.367884 7.628171 5.958463 29 C 6.539927 7.059279 8.253773 6.554732 5.483567 30 C 7.503859 7.955990 9.365210 7.626016 6.284214 31 C 8.875243 9.282534 10.661065 8.923809 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123256 3.543496 4.880035 40 H 5.157409 5.039520 3.415613 5.663720 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751078 6.231005 5.505677 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780275 8.538393 6.894973 4.845079 46 H 4.522986 5.212816 6.146649 4.512157 3.689293 47 H 8.269176 8.652928 10.348887 8.608954 6.854175 48 H 6.998265 7.509661 8.503001 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188437 6.811801 4.132504 4.810819 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522277 4.151359 7.325868 5.119929 4.784046 26 C 9.083250 9.060681 2.503737 10.444412 10.427692 27 C 8.064149 7.478003 2.472178 9.355018 8.845357 28 C 10.270700 10.044787 3.769000 11.622410 11.422489 29 C 9.377975 8.637883 3.748474 10.650252 9.992457 30 C 10.408281 9.860954 4.259105 11.721408 11.230587 31 C 11.749461 11.073404 5.686460 13.046648 12.431124 32 H 2.760820 3.816953 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602469 5.440109 5.705745 34 H 2.947727 4.203390 4.621982 4.235531 5.205814 35 H 4.576341 3.790135 4.033836 5.595137 4.953740 36 H 3.408778 2.926059 5.315650 4.184051 3.783260 37 H 4.576537 4.561198 4.306006 5.529208 5.512101 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338367 4.694723 7.039713 4.004218 5.209369 43 H 7.534222 8.247873 2.209275 8.878389 9.507500 44 H 5.391291 4.667079 8.066024 5.860542 5.182447 45 H 9.207991 9.454519 2.733927 10.574684 10.798331 46 H 7.300204 6.520116 2.654666 8.544058 7.873883 47 H 11.200695 11.071988 4.642849 12.562483 12.449441 48 H 9.714062 8.717976 4.613319 10.928744 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763758 8.794372 0.000000 24 C 7.858216 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213025 8.084700 0.000000 26 C 8.895706 3.025001 11.030072 1.398391 9.195959 27 C 8.066095 3.762968 9.672808 1.398286 7.950526 28 C 9.966186 4.404187 12.122374 2.416914 10.061408 29 C 9.230826 4.943140 10.896721 2.417045 8.932941 30 C 10.122810 5.206366 12.067118 2.792795 9.945910 31 C 11.372076 6.610484 13.330350 4.220170 11.050834 32 H 4.770405 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619541 3.878423 34 H 2.644511 4.386051 5.191173 5.900079 4.125571 35 H 6.310426 4.835704 5.722495 4.811631 6.487974 36 H 5.977263 5.788443 4.312073 6.337264 6.423218 37 H 6.866089 4.695514 5.916392 5.335331 7.509513 38 H 3.744336 5.583941 5.055367 5.570199 3.224897 39 H 4.676444 7.180688 3.364805 7.310547 4.233840 40 H 4.580510 8.491043 2.155722 9.946755 5.813581 41 H 5.645346 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805479 4.890348 8.200918 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430386 44 H 3.125130 8.496505 5.740725 8.695979 1.076922 45 H 9.011413 2.729074 11.279737 2.155586 9.531853 46 H 7.465926 4.019539 8.764761 2.137951 7.245597 47 H 10.812151 5.065277 13.112438 3.397100 10.965719 48 H 9.584012 5.880748 11.042283 3.397311 9.067824 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684655 4.935882 6.782474 6.166440 6.994934 34 H 6.905701 6.393481 8.135134 7.703989 8.492344 35 H 6.155314 4.567254 7.079535 5.745951 6.908924 36 H 7.641654 6.262146 8.679878 7.488434 8.617475 37 H 6.510025 5.477919 7.585306 6.716361 7.679751 38 H 6.878414 5.241782 7.733333 6.315599 7.492530 39 H 8.692004 6.902670 9.568022 7.970181 9.251658 40 H 11.115096 10.188884 12.341808 11.511535 12.528671 41 H 11.112966 9.373986 12.033264 10.441318 11.732307 42 H 9.172726 8.566317 10.323558 9.787248 10.608085 43 H 2.918229 4.306194 4.251121 5.305742 5.287653 44 H 9.810036 8.420383 10.573010 9.292841 10.339633 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310434 3.326626 0.000000 34 H 9.860054 2.569548 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677294 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977985 2.481677 4.887658 4.824468 1.768631 38 H 8.661120 4.021567 2.530844 3.477143 3.441561 39 H 10.395787 4.260715 4.486807 4.652139 3.443779 40 H 13.880479 4.514213 6.118361 4.702369 6.481126 41 H 12.868365 5.748878 6.554733 6.208335 5.498376 42 H 11.904211 4.686795 3.636818 2.543240 6.701907 43 H 6.621750 5.159313 4.589505 5.146984 5.893665 44 H 11.355672 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838860 5.867987 6.893404 6.637282 46 H 4.588434 5.533687 4.471906 5.918519 3.687632 47 H 2.665328 8.940389 7.657957 8.959210 8.104046 48 H 2.666965 8.006615 6.670043 8.255220 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030785 4.588940 2.400734 0.000000 40 H 5.012714 6.203711 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213057 6.990958 4.555219 5.339185 4.216687 43 H 6.831245 5.669369 6.558937 8.232592 9.327579 44 H 7.099286 8.264029 3.743432 4.593959 6.582532 45 H 7.975083 6.751389 7.385578 9.197411 11.158007 46 H 5.407580 4.834062 4.361629 5.890340 9.428257 47 H 9.673622 8.510775 8.750567 10.620947 13.245279 48 H 7.710639 7.101346 6.423468 7.945968 11.846210 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390222 7.451966 0.000000 44 H 5.497805 4.153381 9.283156 0.000000 45 H 11.556145 9.167816 2.260226 10.223811 0.000000 46 H 8.356577 8.027195 4.769051 7.688048 4.279919 47 H 13.081589 11.124407 4.703254 11.485167 2.451354 48 H 10.378816 10.227755 6.322892 9.316657 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465054970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066735721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000003457 -0.000002070 2 9 0.000000201 -0.000003796 -0.000001415 3 9 0.000000400 -0.000000410 -0.000001585 4 8 -0.000000055 0.000001412 0.000000527 5 7 -0.000001060 -0.000001983 0.000003195 6 7 0.000000301 0.000000207 -0.000001319 7 7 -0.000000815 -0.000000298 0.000003854 8 7 -0.000001274 -0.000002737 0.000005049 9 7 -0.000000379 0.000005612 0.000001840 10 6 0.000000027 -0.000000400 -0.000000167 11 6 0.000000485 -0.000000729 -0.000002150 12 6 -0.000000389 -0.000002021 0.000001221 13 6 0.000000119 -0.000000418 -0.000000445 14 6 0.000000930 0.000001071 -0.000003436 15 6 0.000000466 -0.000001077 -0.000001798 16 6 0.000000112 -0.000002110 -0.000001176 17 6 0.000000186 0.000001333 -0.000000355 18 6 0.000000192 -0.000000573 -0.000001098 19 6 0.000000393 -0.000002138 -0.000001514 20 6 0.000000143 0.000001335 -0.000000732 21 6 -0.000000983 -0.000003182 0.000003352 22 6 0.000000233 -0.000002566 -0.000001333 23 6 0.000000301 -0.000000438 -0.000001094 24 6 0.000000171 0.000000758 -0.000000476 25 6 -0.000001529 -0.000000519 0.000005145 26 6 0.000000061 0.000000088 -0.000000315 27 6 0.000000043 0.000002680 0.000000045 28 6 -0.000000007 0.000001318 0.000000374 29 6 -0.000000163 0.000003947 0.000000537 30 6 -0.000000204 0.000003267 0.000000728 31 6 0.000000314 0.000004758 0.000001082 32 1 0.000000648 -0.000002021 -0.000002790 33 1 -0.000000482 -0.000001712 0.000001716 34 1 -0.000000270 -0.000003447 0.000000571 35 1 0.000000804 0.000002355 -0.000002803 36 1 0.000000995 0.000001358 -0.000003687 37 1 0.000001265 0.000000760 -0.000004830 38 1 -0.000000437 0.000001565 0.000001864 39 1 0.000000115 0.000002685 0.000000018 40 1 0.000000388 -0.000003506 -0.000001948 41 1 0.000000233 0.000002689 -0.000000568 42 1 -0.000000839 -0.000004642 0.000002682 43 1 0.000000229 -0.000003504 -0.000001366 44 1 -0.000001567 0.000000362 0.000006204 45 1 0.000000150 -0.000001391 -0.000000780 46 1 0.000000123 0.000003184 -0.000000009 47 1 0.000000025 0.000000857 0.000000271 48 1 -0.000000034 0.000005473 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000060 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= -1.82D-11 DEPred=-2.51D-11 R= 7.23D-01 Trust test= 7.23D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00109 0.00234 0.00342 0.00384 0.00615 Eigenvalues --- 0.00759 0.00958 0.01418 0.01451 0.01593 Eigenvalues --- 0.01859 0.01936 0.01941 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02223 0.02231 Eigenvalues --- 0.02243 0.02253 0.02255 0.02279 0.02299 Eigenvalues --- 0.02305 0.02316 0.02325 0.02332 0.02479 Eigenvalues --- 0.02519 0.02604 0.02750 0.03180 0.04121 Eigenvalues --- 0.04911 0.05215 0.05483 0.05583 0.05681 Eigenvalues --- 0.05800 0.06078 0.06316 0.06600 0.06904 Eigenvalues --- 0.07880 0.08252 0.08608 0.09251 0.13037 Eigenvalues --- 0.14849 0.15443 0.15740 0.15987 0.15997 Eigenvalues --- 0.16003 0.16006 0.16008 0.16015 0.16028 Eigenvalues --- 0.16043 0.16141 0.16229 0.16981 0.17315 Eigenvalues --- 0.18932 0.19149 0.21006 0.22115 0.22440 Eigenvalues --- 0.22551 0.22839 0.23597 0.23965 0.24277 Eigenvalues --- 0.24747 0.24930 0.24982 0.25120 0.25144 Eigenvalues --- 0.25401 0.25596 0.25936 0.26267 0.27906 Eigenvalues --- 0.29078 0.29633 0.30506 0.31990 0.32738 Eigenvalues --- 0.33014 0.33627 0.34169 0.34549 0.34970 Eigenvalues --- 0.35011 0.35036 0.35325 0.35775 0.35884 Eigenvalues --- 0.35943 0.35968 0.36049 0.36147 0.36181 Eigenvalues --- 0.36224 0.36298 0.36530 0.36612 0.36689 Eigenvalues --- 0.38696 0.40064 0.41861 0.42600 0.42939 Eigenvalues --- 0.43990 0.44726 0.45375 0.45972 0.46806 Eigenvalues --- 0.47252 0.47584 0.47977 0.48300 0.48355 Eigenvalues --- 0.48846 0.49158 0.50392 0.52986 0.53107 Eigenvalues --- 0.54078 0.54741 0.55982 0.57058 0.60913 Eigenvalues --- 0.65869 0.66507 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.58635810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48891 0.51109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17690 -0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 0.00000 -0.00000 1.24178 D32 -2.99094 -0.00000 -0.00000 0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 -0.00000 0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 -0.00000 0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 -0.00000 0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 -0.00000 -0.00001 1.85359 D64 -1.27818 -0.00000 -0.00001 -0.00000 -0.00001 -1.27819 D65 -2.27089 -0.00000 -0.00001 -0.00000 -0.00001 -2.27090 D66 0.88052 -0.00000 -0.00001 -0.00000 -0.00001 0.88051 D67 -0.17795 -0.00000 -0.00001 -0.00000 -0.00001 -0.17796 D68 2.97346 -0.00000 -0.00001 -0.00000 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03718 -0.00000 -0.00002 -0.00000 -0.00002 -3.03720 D90 0.10461 -0.00000 -0.00002 -0.00000 -0.00002 0.10459 D91 0.10998 -0.00000 -0.00002 -0.00000 -0.00002 0.10996 D92 -3.03142 -0.00000 -0.00002 -0.00000 -0.00002 -3.03144 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.777832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589716 2.604815 2 9 0 -3.553214 -0.922597 1.742778 3 9 0 -6.929467 -0.949146 -1.488826 4 8 0 -0.781925 0.296188 -1.225486 5 7 0 -2.162975 1.985909 0.796611 6 7 0 1.557653 -1.052114 0.242961 7 7 0 -1.952327 2.722405 -0.314871 8 7 0 -3.770023 3.465081 0.788688 9 7 0 8.637573 0.813668 -1.740350 10 6 0 -1.499931 -0.193385 -0.121938 11 6 0 -0.867506 -1.557385 0.270760 12 6 0 -1.362017 0.809635 1.042967 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773074 -2.484133 -0.937961 15 6 0 0.486265 -1.378404 0.890777 16 6 0 -3.928670 -0.756615 0.453161 17 6 0 -3.409642 -0.235967 -1.795242 18 6 0 2.649082 -0.943727 1.072457 19 6 0 -5.261912 -0.947342 0.151703 20 6 0 -4.738701 -0.418087 -2.151158 21 6 0 -3.256420 2.432404 1.429550 22 6 0 2.388544 -1.197881 2.391557 23 6 0 -5.642524 -0.770702 -1.166595 24 6 0 3.943396 -0.573155 0.490917 25 6 0 -2.940982 3.596735 -0.270603 26 6 0 5.117470 -0.564178 1.250500 27 6 0 4.009623 -0.218133 -0.859925 28 6 0 6.324766 -0.207197 0.682298 29 6 0 5.212703 0.139650 -1.438558 30 6 0 6.379307 0.147851 -0.669338 31 6 0 7.625310 0.515405 -1.260765 32 1 0 -1.527375 -1.994835 1.021245 33 1 0 -0.315937 1.101869 1.117544 34 1 0 -1.683437 0.381057 1.987346 35 1 0 -0.090130 -2.060862 -1.669906 36 1 0 -1.751059 -2.613697 -1.398592 37 1 0 -0.399885 -3.460434 -0.633901 38 1 0 -1.005502 1.237562 -1.313764 39 1 0 -2.679806 0.034338 -2.543594 40 1 0 -5.973246 -1.219444 0.915805 41 1 0 -5.075232 -0.290667 -3.169000 42 1 0 -3.627208 1.983661 2.335894 43 1 0 3.062511 -1.175376 3.230306 44 1 0 -3.059337 4.354101 -1.027008 45 1 0 5.093018 -0.845571 2.293890 46 1 0 3.100973 -0.226747 -1.443290 47 1 0 7.228189 -0.204179 1.274677 48 1 0 5.256857 0.414134 -2.482600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531194 4.239820 6.277936 0.000000 5 N 4.945536 3.359673 6.046256 2.975118 0.000000 6 N 2.557852 5.327963 8.662614 3.073740 4.835202 7 N 5.860517 4.481384 6.295267 2.843516 1.349886 8 N 7.010911 4.495443 5.886812 4.798698 2.184174 9 N 9.332349 12.796957 15.668552 9.447741 11.156261 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383655 3.809159 12 C 3.549313 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165806 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981800 4.283216 16 C 5.204050 1.353378 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238450 9.915079 4.311582 5.640457 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593790 21 C 5.787705 3.382637 5.782999 4.211384 1.339997 22 C 1.711771 5.983410 10.096760 5.036578 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608445 11.058024 5.102005 6.627973 25 C 6.977604 4.985267 6.169045 4.057947 2.083026 26 C 4.699343 8.692041 12.360453 6.455510 7.727473 27 C 4.960117 8.029125 10.981511 4.832918 6.760391 28 C 6.069808 9.960468 13.451355 7.375506 8.767242 29 C 6.275437 9.385659 12.190992 6.000456 7.924979 30 C 6.751812 10.277118 13.379029 7.184327 8.859912 31 C 8.175442 11.663984 14.630053 8.410166 10.109683 32 H 2.791836 2.402984 6.047852 3.294280 4.037421 33 H 3.250081 3.869024 7.398554 2.521121 2.072697 34 H 3.180964 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993497 6.931466 2.496353 5.172693 36 H 4.822956 3.996973 5.440108 3.071908 5.113215 37 H 3.908828 4.693902 7.047901 3.822059 5.900636 38 H 5.136276 4.527645 6.317095 0.971578 2.520605 39 H 6.388341 4.477896 4.487694 2.325495 3.902911 40 H 6.928409 2.574598 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421265 42 H 5.646086 2.967085 5.842496 4.860723 2.124471 43 H 2.444568 6.785607 11.052647 6.066240 6.574367 44 H 7.932411 5.979897 6.581460 4.657538 3.120478 45 H 4.431103 8.664121 12.603960 6.942951 7.931491 46 H 4.882447 7.410361 10.056523 3.924003 6.133690 47 H 6.770410 10.815448 14.444070 8.406135 9.654999 48 H 7.094788 9.861949 12.302545 6.169371 8.263026 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585509 10.854549 12.937329 0.000000 10 C 3.196777 2.956977 4.400787 10.315154 0.000000 11 C 2.477391 4.453808 5.823917 10.000650 1.553921 12 C 3.553954 2.418860 3.593681 10.379724 1.543397 13 C 4.630226 3.287093 4.147060 11.736195 1.526371 14 C 2.979520 5.374655 6.881582 10.003979 2.538059 15 C 1.293832 4.921072 6.448702 8.841484 2.524844 16 C 5.498294 4.074234 4.237978 12.852539 2.558660 17 C 5.430874 3.614862 4.528170 12.092979 2.539440 18 C 1.375147 6.044681 7.792498 6.845609 4.382225 19 C 6.820980 4.963678 4.701166 14.137776 3.846536 20 C 6.765934 4.582415 4.965886 13.439147 3.828558 21 C 6.060128 2.197218 1.319437 12.415138 3.519537 22 C 2.308266 6.444886 7.889256 7.756890 4.737817 23 C 7.342247 5.152164 5.027052 14.379173 4.311112 24 C 2.445947 6.802173 8.711651 5.379324 5.490868 25 C 6.489472 1.320549 1.351569 11.998690 4.057553 26 C 3.731691 7.951984 9.769122 4.820246 6.768388 27 C 2.814968 6.669984 8.763954 4.822622 5.558815 28 C 4.861304 8.836695 10.742519 3.501495 7.865931 29 C 4.196094 7.698763 9.834048 3.503586 6.848639 30 C 5.051788 8.727548 10.776769 2.586532 7.905598 31 C 6.444748 9.874041 11.947989 1.159155 9.223303 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985779 2.712143 4.198050 9.402976 2.148451 34 H 3.949876 3.294604 3.911755 10.982082 2.193795 35 H 2.718791 5.308817 7.079713 9.189162 2.805568 36 H 4.010089 5.448756 6.768452 10.944739 2.747876 37 H 3.225034 6.382739 7.832263 10.058222 3.485085 38 H 3.773032 2.024604 4.126102 9.661810 1.926789 39 H 5.186648 3.566811 4.905372 11.372582 2.703402 40 H 7.562748 5.763725 5.178332 14.988821 4.705344 41 H 7.497763 5.193958 5.610037 13.831183 4.698599 42 H 6.362317 3.221417 2.146823 12.977269 3.912260 43 H 3.347241 7.273897 8.612715 7.729491 5.746105 44 H 7.221952 2.096436 2.142938 12.241783 4.891884 45 H 4.092405 8.317029 9.969997 5.620680 7.051847 46 H 2.430332 5.958747 8.113070 5.641334 4.787003 47 H 5.825669 9.765932 11.604324 3.480340 8.839159 48 H 4.823140 7.873975 10.074431 3.484222 7.183034 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377677 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868138 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430302 5.995370 5.368447 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510379 6.982253 5.285700 3.572124 25 C 5.581875 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626778 8.271413 6.570700 4.715976 27 C 5.182513 5.790667 6.990131 5.292923 4.101858 28 C 7.329472 7.762130 9.367885 7.628172 5.958463 29 C 6.539927 7.059306 8.253783 6.554720 5.483567 30 C 7.503860 7.956007 9.365216 7.626011 6.284215 31 C 8.875244 9.282553 10.661072 8.923804 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714768 1.085744 2.893504 4.194699 3.000962 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747834 3.732110 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663716 6.461515 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751075 6.231003 5.505679 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784917 7.210852 7.007911 45 H 6.334634 6.780264 8.538389 6.894982 4.845081 46 H 4.522985 5.212854 6.146664 4.512137 3.689292 47 H 8.269178 8.652927 10.348887 8.608958 6.854176 48 H 6.998265 7.509696 8.503015 6.866289 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188432 6.811808 4.132503 4.810814 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874294 7.707619 1.466548 9.219153 9.076531 25 C 4.522280 4.151357 7.325873 5.119931 4.784044 26 C 9.083250 9.060680 2.503737 10.444413 10.427691 27 C 8.064159 7.478010 2.472178 9.355026 8.845362 28 C 10.270702 10.044787 3.769000 11.622412 11.422489 29 C 9.377985 8.637890 3.748475 10.650261 9.992463 30 C 10.408288 9.860958 4.259105 11.721414 11.230591 31 C 11.749469 11.073409 5.686461 13.046654 12.431129 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454788 3.602476 5.440109 5.705744 34 H 2.947727 4.203389 4.621990 4.235531 5.205813 35 H 4.576337 3.790134 4.033836 5.595133 4.953738 36 H 3.408773 2.926061 5.315649 4.184046 3.783260 37 H 4.576534 4.561200 4.306004 5.529205 5.512101 38 H 3.955208 2.860594 4.879350 5.003841 4.168834 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694717 7.039722 4.004214 5.209362 43 H 7.534223 8.247872 2.209275 8.878391 9.507500 44 H 5.391295 4.667079 8.066027 5.860546 5.182447 45 H 9.207988 9.454515 2.733927 10.574682 10.798328 46 H 7.300217 6.520128 2.654666 8.544069 7.873892 47 H 11.200695 11.071986 4.642849 12.562484 12.449440 48 H 9.714075 8.717987 4.613319 10.928755 10.035618 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763754 8.794372 0.000000 24 C 7.858230 2.533826 9.730172 0.000000 25 C 2.084631 7.647175 5.213026 8.084711 0.000000 26 C 8.895707 3.025000 11.030072 1.398391 9.195956 27 C 8.066128 3.762969 9.672814 1.398286 7.950561 28 C 9.966193 4.404187 12.122375 2.416914 10.061411 29 C 9.230862 4.943141 10.896727 2.417045 8.932980 30 C 10.122833 5.206367 12.067122 2.792795 9.945932 31 C 11.372103 6.610485 13.330355 4.220171 11.050861 32 H 4.770404 4.224608 4.818672 5.677302 5.910398 33 H 3.242547 3.771761 6.090677 4.619555 3.878423 34 H 2.644511 4.386053 5.191172 5.900091 4.125571 35 H 6.310425 4.835705 5.722492 4.811629 6.487974 36 H 5.977260 5.788444 4.312070 6.337261 6.423219 37 H 6.866088 4.695517 5.916391 5.335324 7.509513 38 H 3.744335 5.583935 5.055369 5.570203 3.224897 39 H 4.676439 7.180686 3.364805 7.310548 4.233837 40 H 4.580510 8.491045 2.155722 9.946759 5.813584 41 H 5.645340 9.351513 2.135856 9.737066 5.297889 42 H 1.077179 6.805482 4.890342 8.200933 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430381 44 H 3.125130 8.496500 5.740728 8.695990 1.076922 45 H 9.011399 2.729072 11.279735 2.155586 9.531834 46 H 7.465972 4.019540 8.764770 2.137951 7.245649 47 H 10.812150 5.065276 13.112437 3.397100 10.965713 48 H 9.584060 5.880749 11.042292 3.397311 9.067879 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485673 8.364496 33 H 5.684655 4.935915 6.782480 6.166473 6.994955 34 H 6.905704 6.393506 8.135140 7.704015 8.492361 35 H 6.155319 4.567242 7.079537 5.745939 6.908920 36 H 7.641657 6.262136 8.679879 7.488425 8.617471 37 H 6.510029 5.477898 7.585306 6.716340 7.679740 38 H 6.878409 5.241803 7.733332 6.315621 7.492540 39 H 8.692002 6.902677 9.568022 7.970188 9.251662 40 H 11.115097 10.188892 12.341810 11.511543 12.528677 41 H 11.112965 9.373990 12.033264 10.441323 11.732309 42 H 9.172729 8.566350 10.323567 9.787283 10.608108 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810031 8.420418 10.573011 9.292881 10.339656 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310457 3.326624 0.000000 34 H 9.860073 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677295 0.000000 36 H 9.885675 2.507716 4.711258 4.520808 1.771418 37 H 8.977973 2.481677 4.887660 4.824468 1.768631 38 H 8.661133 4.021567 2.530843 3.477142 3.441561 39 H 10.395792 4.260718 4.486806 4.652138 3.443779 40 H 13.880485 4.514213 6.118361 4.702368 6.481122 41 H 12.868368 5.748881 6.554732 6.208333 5.498374 42 H 11.904238 4.686793 3.636819 2.543240 6.701905 43 H 6.621751 5.159313 4.589501 5.146985 5.893667 44 H 11.355700 6.844796 4.764699 5.173443 7.097976 45 H 4.571688 6.838862 5.867973 6.893397 6.637292 46 H 4.588434 5.533685 4.471953 5.918553 3.687611 47 H 2.665328 8.940390 7.657956 8.959212 8.104051 48 H 2.666965 8.006613 6.670086 8.255252 5.947803 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030790 4.588943 2.400734 0.000000 40 H 5.012708 6.203707 5.973804 4.938234 0.000000 41 H 4.425035 6.191367 4.726531 2.496964 4.284237 42 H 6.213053 6.990956 4.555218 5.339180 4.216684 43 H 6.831246 5.669371 6.558930 8.232590 9.327581 44 H 7.099287 8.264029 3.743433 4.593957 6.582537 45 H 7.975092 6.751403 7.385564 9.197406 11.158006 46 H 5.407563 4.834030 4.361664 5.890351 9.428267 47 H 9.673626 8.510780 8.750561 10.620944 13.245280 48 H 7.710624 7.101316 6.423500 7.945979 11.846221 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390221 7.451968 0.000000 44 H 5.497803 4.153381 9.283150 0.000000 45 H 11.556141 9.167805 2.260222 10.223789 0.000000 46 H 8.356584 8.027239 4.769054 7.688101 4.279919 47 H 13.081588 11.124409 4.703252 11.485159 2.451354 48 H 10.378823 10.227801 6.322894 9.316715 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460791867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062472636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2464 979. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000003474 -0.000002120 2 9 0.000000215 -0.000003813 -0.000001306 3 9 0.000000393 -0.000000414 -0.000001554 4 8 -0.000000080 0.000001496 0.000000537 5 7 -0.000000639 -0.000001903 0.000002712 6 7 0.000000400 0.000000235 -0.000001253 7 7 -0.000001152 -0.000000229 0.000003993 8 7 -0.000001410 -0.000002382 0.000004848 9 7 -0.000000187 0.000005693 0.000001748 10 6 0.000000030 -0.000000372 -0.000000204 11 6 0.000000539 -0.000000694 -0.000002139 12 6 -0.000000393 -0.000001986 0.000001274 13 6 0.000000170 -0.000000364 -0.000000705 14 6 0.000000930 0.000001062 -0.000003460 15 6 0.000000366 -0.000001121 -0.000001746 16 6 0.000000256 -0.000002096 -0.000001093 17 6 0.000000115 0.000001305 -0.000000367 18 6 0.000000270 -0.000000565 -0.000001061 19 6 0.000000252 -0.000002164 -0.000001446 20 6 0.000000281 0.000001339 -0.000000662 21 6 -0.000001042 -0.000003284 0.000003539 22 6 0.000000319 -0.000002532 -0.000001489 23 6 0.000000290 -0.000000378 -0.000001399 24 6 0.000000158 0.000000739 -0.000000433 25 6 -0.000001230 -0.000000818 0.000005157 26 6 0.000000066 0.000000081 -0.000000432 27 6 0.000000083 0.000002700 0.000000106 28 6 -0.000000007 0.000001335 0.000000181 29 6 -0.000000006 0.000003992 0.000000643 30 6 -0.000000029 0.000003314 0.000000712 31 6 -0.000000289 0.000004561 0.000001366 32 1 0.000000618 -0.000002035 -0.000002771 33 1 -0.000000522 -0.000001725 0.000001716 34 1 -0.000000287 -0.000003482 0.000000627 35 1 0.000000801 0.000002357 -0.000002799 36 1 0.000000996 0.000001362 -0.000003681 37 1 0.000001268 0.000000756 -0.000004824 38 1 -0.000000434 0.000001483 0.000001876 39 1 0.000000059 0.000002644 0.000000094 40 1 0.000000330 -0.000003514 -0.000001887 41 1 0.000000241 0.000002667 -0.000000505 42 1 -0.000000930 -0.000004717 0.000002889 43 1 0.000000211 -0.000003505 -0.000001379 44 1 -0.000001592 0.000000334 0.000006249 45 1 0.000000156 -0.000001435 -0.000000808 46 1 0.000000126 0.000003224 -0.000000003 47 1 -0.000000038 0.000000815 0.000000228 48 1 -0.000000059 0.000005508 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000034 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= -1.36D-11 DEPred=-1.78D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00153 0.00234 0.00340 0.00357 0.00595 Eigenvalues --- 0.00761 0.00968 0.01400 0.01454 0.01586 Eigenvalues --- 0.01861 0.01932 0.01940 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02219 0.02230 Eigenvalues --- 0.02242 0.02252 0.02255 0.02278 0.02292 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02478 Eigenvalues --- 0.02518 0.02602 0.02746 0.03137 0.04076 Eigenvalues --- 0.04907 0.05227 0.05473 0.05588 0.05681 Eigenvalues --- 0.05797 0.06090 0.06335 0.06471 0.06897 Eigenvalues --- 0.07852 0.08116 0.08576 0.09246 0.12821 Eigenvalues --- 0.14652 0.15299 0.15723 0.15986 0.15995 Eigenvalues --- 0.16002 0.16003 0.16008 0.16014 0.16029 Eigenvalues --- 0.16044 0.16142 0.16223 0.16950 0.17329 Eigenvalues --- 0.18852 0.19250 0.20935 0.22067 0.22291 Eigenvalues --- 0.22480 0.22782 0.23567 0.23952 0.24263 Eigenvalues --- 0.24728 0.24938 0.24989 0.25118 0.25149 Eigenvalues --- 0.25397 0.25638 0.25935 0.26237 0.28080 Eigenvalues --- 0.28885 0.29584 0.30509 0.31979 0.32660 Eigenvalues --- 0.32980 0.33681 0.34022 0.34520 0.34970 Eigenvalues --- 0.35011 0.35032 0.35321 0.35696 0.35878 Eigenvalues --- 0.35940 0.35959 0.36049 0.36142 0.36167 Eigenvalues --- 0.36201 0.36285 0.36517 0.36620 0.36665 Eigenvalues --- 0.38704 0.40213 0.41800 0.42594 0.42936 Eigenvalues --- 0.43989 0.44168 0.45199 0.45996 0.46704 Eigenvalues --- 0.47237 0.47565 0.48054 0.48278 0.48346 Eigenvalues --- 0.48903 0.49165 0.50396 0.52852 0.53093 Eigenvalues --- 0.53878 0.54782 0.55912 0.56796 0.60894 Eigenvalues --- 0.65902 0.66493 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.09214856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60758 0.39242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00545 D2 -3.12734 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 -0.00000 -0.00000 3.13521 D5 -2.87250 -0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 -0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 -0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 -0.00000 0.00000 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 -0.00000 0.00000 1.85359 D64 -1.27819 0.00000 0.00000 -0.00000 0.00000 -1.27818 D65 -2.27090 0.00000 0.00000 -0.00000 0.00000 -2.27089 D66 0.88051 0.00000 0.00000 -0.00000 0.00000 0.88052 D67 -0.17796 0.00000 0.00000 -0.00000 0.00000 -0.17796 D68 2.97345 0.00000 0.00000 -0.00000 0.00000 2.97345 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00001 0.00000 0.00001 -3.03719 D90 0.10459 0.00000 0.00001 0.00000 0.00001 0.10460 D91 0.10996 0.00000 0.00001 0.00000 0.00001 0.10997 D92 -3.03144 0.00000 0.00001 0.00000 0.00001 -3.03143 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.395669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589720 2.604816 2 9 0 -3.553214 -0.922592 1.742780 3 9 0 -6.929468 -0.949145 -1.488823 4 8 0 -0.781925 0.296184 -1.225488 5 7 0 -2.162972 1.985910 0.796607 6 7 0 1.557652 -1.052115 0.242962 7 7 0 -1.952324 2.722403 -0.314877 8 7 0 -3.770018 3.465083 0.788683 9 7 0 8.637570 0.813677 -1.740348 10 6 0 -1.499930 -0.193386 -0.121939 11 6 0 -0.867507 -1.557387 0.270761 12 6 0 -1.362015 0.809635 1.042965 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773075 -2.484136 -0.937959 15 6 0 0.486265 -1.378406 0.890778 16 6 0 -3.928670 -0.756612 0.453162 17 6 0 -3.409642 -0.235970 -1.795242 18 6 0 2.649081 -0.943729 1.072458 19 6 0 -5.261912 -0.947339 0.151705 20 6 0 -4.738701 -0.418090 -2.151157 21 6 0 -3.256416 2.432407 1.429546 22 6 0 2.388544 -1.197885 2.391557 23 6 0 -5.642525 -0.770702 -1.166593 24 6 0 3.943395 -0.573155 0.490918 25 6 0 -2.940978 3.596734 -0.270609 26 6 0 5.117471 -0.564188 1.250499 27 6 0 4.009620 -0.218121 -0.859921 28 6 0 6.324766 -0.207204 0.682296 29 6 0 5.212699 0.139664 -1.438554 30 6 0 6.379305 0.147855 -0.669337 31 6 0 7.625307 0.515412 -1.260763 32 1 0 -1.527376 -1.994835 1.021246 33 1 0 -0.315934 1.101868 1.117540 34 1 0 -1.683434 0.381059 1.987345 35 1 0 -0.090131 -2.060867 -1.669904 36 1 0 -1.751061 -2.613700 -1.398590 37 1 0 -0.399887 -3.460437 -0.633897 38 1 0 -1.005502 1.237558 -1.313767 39 1 0 -2.679806 0.034332 -2.543595 40 1 0 -5.973246 -1.219438 0.915808 41 1 0 -5.075233 -0.290672 -3.169000 42 1 0 -3.627203 1.983666 2.335892 43 1 0 3.062511 -1.175380 3.230306 44 1 0 -3.059334 4.354099 -1.027015 45 1 0 5.093020 -0.845591 2.293886 46 1 0 3.100968 -0.226729 -1.443284 47 1 0 7.228191 -0.204194 1.274674 48 1 0 5.256851 0.414158 -2.482593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531196 4.239820 6.277936 0.000000 5 N 4.945539 3.359672 6.046257 2.975118 0.000000 6 N 2.557852 5.327962 8.662614 3.073739 4.835200 7 N 5.860521 4.481382 6.295266 2.843516 1.349886 8 N 7.010914 4.495441 5.886812 4.798698 2.184174 9 N 9.332349 12.796954 15.668550 9.447738 11.156252 10 C 3.792624 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549315 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953267 4.165808 6.368738 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204051 1.353378 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238449 9.915079 4.311582 5.640455 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787708 3.382635 5.782999 4.211384 1.339997 22 C 1.711771 5.983410 10.096760 5.036579 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608443 11.058024 5.102004 6.627969 25 C 6.977607 4.985265 6.169044 4.057947 2.083026 26 C 4.699343 8.692041 12.360453 6.455511 7.727474 27 C 4.960116 8.029121 10.981509 4.832913 6.760379 28 C 6.069808 9.960467 13.451355 7.375506 8.767241 29 C 6.275437 9.385654 12.190990 6.000451 7.924966 30 C 6.751812 10.277115 13.379028 7.184324 8.859905 31 C 8.175441 11.663981 14.630051 8.410163 10.109675 32 H 2.791836 2.402985 6.047852 3.294280 4.037421 33 H 3.250085 3.869024 7.398554 2.521121 2.072697 34 H 3.180966 2.292465 6.432266 3.337995 2.055081 35 H 4.379222 4.993499 6.931467 2.496353 5.172693 36 H 4.822955 3.996975 5.440109 3.071908 5.113215 37 H 3.908826 4.693903 7.047901 3.822059 5.900636 38 H 5.136279 4.527645 6.317095 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902912 40 H 6.928409 2.574598 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646088 2.967084 5.842497 4.860723 2.124471 43 H 2.444568 6.785607 11.052647 6.066241 6.574368 44 H 7.932414 5.979895 6.581459 4.657538 3.120478 45 H 4.431103 8.664122 12.603960 6.942954 7.931498 46 H 4.882446 7.410355 10.056520 3.923994 6.133673 47 H 6.770410 10.815448 14.444070 8.406136 9.655000 48 H 7.094788 9.861943 12.302542 6.169363 8.263010 6 7 8 9 10 6 N 0.000000 7 N 5.184409 0.000000 8 N 7.006208 2.252428 0.000000 9 N 7.585509 10.854540 12.937318 0.000000 10 C 3.196776 2.956977 4.400787 10.315150 0.000000 11 C 2.477391 4.453807 5.823917 10.000650 1.553921 12 C 3.553951 2.418860 3.593681 10.379718 1.543397 13 C 4.630225 3.287092 4.147060 11.736192 1.526371 14 C 2.979521 5.374655 6.881582 10.003981 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498293 4.074233 4.237977 12.852536 2.558660 17 C 5.430873 3.614862 4.528171 12.092977 2.539440 18 C 1.375147 6.044679 7.792496 6.845608 4.382225 19 C 6.820979 4.963677 4.701165 14.137774 3.846536 20 C 6.765933 4.582415 4.965887 13.439146 3.828558 21 C 6.060125 2.197218 1.319437 12.415128 3.519537 22 C 2.308266 6.444888 7.889256 7.756890 4.737817 23 C 7.342246 5.152163 5.027052 14.379170 4.311112 24 C 2.445947 6.802170 8.711646 5.379324 5.490866 25 C 6.489470 1.320549 1.351569 11.998679 4.057553 26 C 3.731691 7.951986 9.769123 4.820246 6.768388 27 C 2.814968 6.669972 8.763940 4.822622 5.558810 28 C 4.861304 8.836695 10.742518 3.501495 7.865930 29 C 4.196094 7.698750 9.834033 3.503586 6.848634 30 C 5.051787 8.727541 10.776761 2.586532 7.905595 31 C 6.444747 9.874032 11.947980 1.159155 9.223300 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985776 2.712143 4.198050 9.402968 2.148451 34 H 3.949873 3.294604 3.911755 10.982075 2.193795 35 H 2.718792 5.308817 7.079714 9.189164 2.805568 36 H 4.010090 5.448756 6.768453 10.944741 2.747876 37 H 3.225036 6.382738 7.832263 10.058226 3.485085 38 H 3.773031 2.024604 4.126102 9.661805 1.926789 39 H 5.186648 3.566811 4.905373 11.372580 2.703402 40 H 7.562747 5.763724 5.178330 14.988818 4.705344 41 H 7.497762 5.193958 5.610038 13.831182 4.698599 42 H 6.362314 3.221417 2.146823 12.977259 3.912260 43 H 3.347241 7.273899 8.612716 7.729491 5.746106 44 H 7.221949 2.096436 2.142938 12.241772 4.891884 45 H 4.092404 8.317036 9.970005 5.620680 7.051849 46 H 2.430332 5.958728 8.113051 5.641334 4.786996 47 H 5.825668 9.765935 11.604326 3.480340 8.839159 48 H 4.823141 7.873956 10.074411 3.484222 7.183028 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377675 5.854528 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868139 5.811505 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430302 5.995370 5.368447 22 C 3.902421 4.462682 6.132464 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510375 6.982251 5.285700 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626778 8.271413 6.570699 4.715975 27 C 5.182513 5.790657 6.990127 5.292928 4.101858 28 C 7.329471 7.762129 9.367884 7.628172 5.958463 29 C 6.539927 7.059296 8.253779 6.554725 5.483567 30 C 7.503860 7.956001 9.365214 7.626013 6.284214 31 C 8.875244 9.282547 10.661070 8.923806 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714768 1.085744 2.893504 4.194699 3.000961 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706561 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971027 42 H 4.941633 2.860260 3.751076 6.231003 5.505679 43 H 4.934560 5.319885 7.125692 5.813691 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334633 6.780269 8.538390 6.894978 4.845080 46 H 4.522985 5.212840 6.146658 4.512145 3.689292 47 H 8.269177 8.652928 10.348887 8.608957 6.854175 48 H 6.998265 7.509683 8.503010 6.866295 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188434 6.811806 4.132503 4.810815 22 C 6.622635 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707619 1.466548 9.219152 9.076530 25 C 4.522278 4.151358 7.325871 5.119930 4.784045 26 C 9.083250 9.060680 2.503737 10.444413 10.427691 27 C 8.064155 7.478007 2.472178 9.355023 8.845360 28 C 10.270701 10.044787 3.769000 11.622412 11.422488 29 C 9.377981 8.637887 3.748474 10.650258 9.992460 30 C 10.408285 9.860957 4.259105 11.721412 11.230589 31 C 11.749466 11.073407 5.686461 13.046652 12.431127 32 H 2.760820 3.816954 4.306999 3.974936 4.781514 33 H 4.116699 4.454789 3.602474 5.440109 5.705745 34 H 2.947727 4.203390 4.621987 4.235531 5.205813 35 H 4.576338 3.790134 4.033836 5.595134 4.953738 36 H 3.408774 2.926060 5.315649 4.184048 3.783260 37 H 4.576535 4.561199 4.306005 5.529206 5.512101 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338365 4.694719 7.039719 4.004215 5.209364 43 H 7.534223 8.247872 2.209275 8.878391 9.507500 44 H 5.391293 4.667079 8.066026 5.860544 5.182447 45 H 9.207990 9.454516 2.733927 10.574683 10.798329 46 H 7.300212 6.520123 2.654666 8.544064 7.873888 47 H 11.200696 11.071986 4.642849 12.562484 12.449440 48 H 9.714070 8.717983 4.613319 10.928750 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763755 8.794372 0.000000 24 C 7.858225 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213025 8.084707 0.000000 26 C 8.895708 3.025000 11.030072 1.398391 9.195958 27 C 8.066116 3.762969 9.672811 1.398286 7.950548 28 C 9.966192 4.404187 12.122375 2.416914 10.061411 29 C 9.230849 4.943140 10.896725 2.417045 8.932966 30 C 10.122825 5.206367 12.067120 2.792795 9.945924 31 C 11.372094 6.610485 13.330353 4.220171 11.050852 32 H 4.770404 4.224608 4.818671 5.677302 5.910397 33 H 3.242547 3.771762 6.090677 4.619550 3.878423 34 H 2.644511 4.386053 5.191173 5.900087 4.125571 35 H 6.310425 4.835705 5.722493 4.811629 6.487974 36 H 5.977261 5.788443 4.312071 6.337262 6.423218 37 H 6.866088 4.695516 5.916391 5.335326 7.509513 38 H 3.744335 5.583937 5.055368 5.570202 3.224897 39 H 4.676440 7.180686 3.364805 7.310547 4.233838 40 H 4.580509 8.491045 2.155722 9.946758 5.813583 41 H 5.645342 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805482 4.890344 8.200928 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430383 44 H 3.125130 8.496502 5.740726 8.695986 1.076922 45 H 9.011406 2.729073 11.279736 2.155586 9.531842 46 H 7.465955 4.019540 8.764766 2.137951 7.245629 47 H 10.812151 5.065277 13.112438 3.397100 10.965717 48 H 9.584043 5.880749 11.042288 3.397311 9.067859 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684656 4.935903 6.782478 6.166461 6.994948 34 H 6.905704 6.393497 8.135138 7.704006 8.492355 35 H 6.155317 4.567247 7.079536 5.745944 6.908921 36 H 7.641656 6.262140 8.679879 7.488428 8.617473 37 H 6.510027 5.477906 7.585305 6.716347 7.679744 38 H 6.878411 5.241795 7.733333 6.315612 7.492536 39 H 8.692002 6.902674 9.568022 7.970185 9.251660 40 H 11.115097 10.188889 12.341810 11.511540 12.528675 41 H 11.112965 9.373988 12.033264 10.441321 11.732308 42 H 9.172729 8.566338 10.323565 9.787270 10.608100 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810033 8.420405 10.573011 9.292866 10.339648 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310449 3.326625 0.000000 34 H 9.860066 2.569547 1.773748 0.000000 35 H 8.144483 3.051610 4.221816 4.677295 0.000000 36 H 9.885677 2.507716 4.711258 4.520808 1.771418 37 H 8.977977 2.481677 4.887659 4.824468 1.768631 38 H 8.661129 4.021567 2.530844 3.477143 3.441561 39 H 10.395790 4.260717 4.486807 4.652138 3.443778 40 H 13.880483 4.514213 6.118361 4.702369 6.481123 41 H 12.868366 5.748880 6.554732 6.208334 5.498374 42 H 11.904229 4.686793 3.636819 2.543240 6.701905 43 H 6.621751 5.159313 4.589503 5.146985 5.893667 44 H 11.355690 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838861 5.867979 6.893400 6.637288 46 H 4.588434 5.533685 4.471936 5.918540 3.687619 47 H 2.665328 8.940390 7.657957 8.959212 8.104049 48 H 2.666965 8.006614 6.670070 8.255240 5.947809 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030788 4.588942 2.400734 0.000000 40 H 5.012710 6.203708 5.973803 4.938234 0.000000 41 H 4.425035 6.191366 4.726530 2.496964 4.284237 42 H 6.213054 6.990956 4.555218 5.339181 4.216685 43 H 6.831246 5.669370 6.558933 8.232590 9.327581 44 H 7.099287 8.264029 3.743432 4.593957 6.582534 45 H 7.975088 6.751397 7.385569 9.197408 11.158007 46 H 5.407570 4.834042 4.361651 5.890346 9.428263 47 H 9.673625 8.510778 8.750563 10.620945 13.245280 48 H 7.710630 7.101327 6.423488 7.945975 11.846217 41 42 43 44 45 41 H 0.000000 42 H 6.129701 0.000000 43 H 10.390222 7.451968 0.000000 44 H 5.497804 4.153381 9.283152 0.000000 45 H 11.556142 9.167811 2.260223 10.223798 0.000000 46 H 8.356581 8.027223 4.769053 7.688081 4.279919 47 H 13.081588 11.124410 4.703253 11.485163 2.451354 48 H 10.378820 10.227784 6.322893 9.316693 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462387163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064067919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2280 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000003466 -0.000002068 2 9 0.000000228 -0.000003844 -0.000001204 3 9 0.000000386 -0.000000423 -0.000001549 4 8 -0.000000126 0.000001549 0.000000567 5 7 -0.000000427 -0.000001821 0.000002378 6 7 0.000000461 0.000000235 -0.000001189 7 7 -0.000001344 -0.000000146 0.000004127 8 7 -0.000001563 -0.000002197 0.000004763 9 7 -0.000000162 0.000005687 0.000001740 10 6 0.000000054 -0.000000338 -0.000000248 11 6 0.000000553 -0.000000703 -0.000002133 12 6 -0.000000383 -0.000001981 0.000001280 13 6 0.000000201 -0.000000346 -0.000000828 14 6 0.000000919 0.000001053 -0.000003468 15 6 0.000000353 -0.000001122 -0.000001791 16 6 0.000000357 -0.000002073 -0.000001114 17 6 0.000000048 0.000001308 -0.000000390 18 6 0.000000341 -0.000000539 -0.000001054 19 6 0.000000123 -0.000002202 -0.000001436 20 6 0.000000371 0.000001355 -0.000000612 21 6 -0.000001089 -0.000003383 0.000003675 22 6 0.000000356 -0.000002506 -0.000001616 23 6 0.000000314 -0.000000346 -0.000001536 24 6 0.000000133 0.000000727 -0.000000392 25 6 -0.000000942 -0.000001023 0.000005115 26 6 -0.000000077 0.000000096 -0.000000487 27 6 0.000000032 0.000002637 0.000000240 28 6 -0.000000055 0.000001300 0.000000384 29 6 -0.000000176 0.000003955 0.000000527 30 6 -0.000000038 0.000003292 0.000000750 31 6 -0.000000103 0.000004629 0.000001265 32 1 0.000000615 -0.000002042 -0.000002765 33 1 -0.000000543 -0.000001733 0.000001722 34 1 -0.000000304 -0.000003506 0.000000677 35 1 0.000000803 0.000002361 -0.000002799 36 1 0.000001000 0.000001362 -0.000003680 37 1 0.000001267 0.000000760 -0.000004824 38 1 -0.000000413 0.000001436 0.000001896 39 1 0.000000022 0.000002637 0.000000143 40 1 0.000000315 -0.000003532 -0.000001850 41 1 0.000000241 0.000002667 -0.000000466 42 1 -0.000000983 -0.000004762 0.000002984 43 1 0.000000190 -0.000003510 -0.000001386 44 1 -0.000001620 0.000000344 0.000006278 45 1 0.000000170 -0.000001389 -0.000000824 46 1 0.000000164 0.000003205 -0.000000021 47 1 -0.000000004 0.000000850 0.000000234 48 1 -0.000000029 0.000005490 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000064 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= 2.00D-11 DEPred=-4.40D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 Eigenvalues --- 0.00121 0.00234 0.00327 0.00378 0.00621 Eigenvalues --- 0.00760 0.00980 0.01410 0.01451 0.01589 Eigenvalues --- 0.01860 0.01933 0.01939 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02209 0.02222 0.02231 Eigenvalues --- 0.02243 0.02253 0.02255 0.02279 0.02293 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02476 Eigenvalues --- 0.02515 0.02587 0.02748 0.03172 0.04120 Eigenvalues --- 0.04911 0.05184 0.05491 0.05588 0.05683 Eigenvalues --- 0.05798 0.06055 0.06316 0.06668 0.06904 Eigenvalues --- 0.07881 0.08235 0.08608 0.09270 0.12986 Eigenvalues --- 0.14916 0.15298 0.15771 0.15987 0.15997 Eigenvalues --- 0.16002 0.16004 0.16012 0.16016 0.16028 Eigenvalues --- 0.16055 0.16140 0.16232 0.16986 0.17299 Eigenvalues --- 0.18851 0.19093 0.20974 0.22110 0.22309 Eigenvalues --- 0.22469 0.22823 0.23544 0.23970 0.24227 Eigenvalues --- 0.24725 0.24946 0.24978 0.25096 0.25154 Eigenvalues --- 0.25373 0.25665 0.25937 0.26261 0.27910 Eigenvalues --- 0.29099 0.29622 0.30576 0.32057 0.32778 Eigenvalues --- 0.33004 0.33966 0.34326 0.34509 0.34971 Eigenvalues --- 0.35008 0.35087 0.35317 0.35714 0.35892 Eigenvalues --- 0.35940 0.35972 0.36050 0.36146 0.36189 Eigenvalues --- 0.36219 0.36268 0.36513 0.36617 0.36770 Eigenvalues --- 0.38701 0.40170 0.41832 0.42568 0.42950 Eigenvalues --- 0.44062 0.44536 0.45241 0.46080 0.46705 Eigenvalues --- 0.47246 0.47833 0.48067 0.48303 0.48368 Eigenvalues --- 0.48891 0.49152 0.50659 0.52850 0.53139 Eigenvalues --- 0.53831 0.54747 0.56010 0.57142 0.61745 Eigenvalues --- 0.66217 0.66802 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.34380254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53036 0.46964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 -0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 -0.00000 0.00000 0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 -0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 -0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 -0.00000 0.00000 0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 -0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 0.00000 0.13164 D20 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24178 -0.00000 -0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 -0.00000 -0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96976 -0.00000 -0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 -0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 -0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 -0.00000 -0.00000 -0.00000 -0.00000 1.85359 D64 -1.27818 -0.00000 -0.00000 -0.00000 -0.00000 -1.27819 D65 -2.27089 -0.00000 -0.00000 -0.00000 -0.00000 -2.27090 D66 0.88052 -0.00000 -0.00000 -0.00000 -0.00000 0.88051 D67 -0.17796 -0.00000 -0.00000 -0.00000 -0.00000 -0.17796 D68 2.97345 -0.00000 -0.00000 -0.00000 -0.00000 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03719 -0.00000 -0.00000 0.00000 -0.00000 -3.03719 D90 0.10460 -0.00000 -0.00000 0.00000 -0.00000 0.10460 D91 0.10997 -0.00000 -0.00000 0.00000 -0.00000 0.10996 D92 -3.03143 -0.00000 -0.00000 0.00000 -0.00000 -3.03143 D93 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.045698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589717 2.604817 2 9 0 -3.553215 -0.922597 1.742779 3 9 0 -6.929466 -0.949146 -1.488827 4 8 0 -0.781924 0.296187 -1.225484 5 7 0 -2.162974 1.985910 0.796610 6 7 0 1.557652 -1.052115 0.242962 7 7 0 -1.952324 2.722404 -0.314873 8 7 0 -3.770021 3.465082 0.788684 9 7 0 8.637571 0.813671 -1.740352 10 6 0 -1.499930 -0.193386 -0.121937 11 6 0 -0.867507 -1.557386 0.270762 12 6 0 -1.362017 0.809634 1.042968 13 6 0 -2.968106 -0.399161 -0.485152 14 6 0 -0.773074 -2.484134 -0.937959 15 6 0 0.486265 -1.378405 0.890778 16 6 0 -3.928670 -0.756615 0.453161 17 6 0 -3.409641 -0.235967 -1.795242 18 6 0 2.649082 -0.943728 1.072458 19 6 0 -5.261913 -0.947342 0.151702 20 6 0 -4.738699 -0.418088 -2.151159 21 6 0 -3.256419 2.432406 1.429547 22 6 0 2.388545 -1.197881 2.391557 23 6 0 -5.642524 -0.770702 -1.166596 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940979 3.596734 -0.270606 26 6 0 5.117471 -0.564184 1.250499 27 6 0 4.009621 -0.218126 -0.859923 28 6 0 6.324766 -0.207201 0.682296 29 6 0 5.212700 0.139657 -1.438557 30 6 0 6.379305 0.147852 -0.669339 31 6 0 7.625308 0.515408 -1.260766 32 1 0 -1.527375 -1.994835 1.021247 33 1 0 -0.315937 1.101868 1.117545 34 1 0 -1.683438 0.381058 1.987347 35 1 0 -0.090131 -2.060864 -1.669904 36 1 0 -1.751060 -2.613698 -1.398590 37 1 0 -0.399885 -3.460435 -0.633898 38 1 0 -1.005501 1.237560 -1.313763 39 1 0 -2.679805 0.034336 -2.543593 40 1 0 -5.973247 -1.219443 0.915804 41 1 0 -5.075231 -0.290668 -3.169001 42 1 0 -3.627208 1.983664 2.335892 43 1 0 3.062512 -1.175375 3.230306 44 1 0 -3.059334 4.354100 -1.027012 45 1 0 5.093020 -0.845582 2.293887 46 1 0 3.100969 -0.226737 -1.443287 47 1 0 7.228190 -0.204188 1.274674 48 1 0 5.256853 0.414147 -2.482597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945537 3.359675 6.046257 2.975118 0.000000 6 N 2.557851 5.327963 8.662614 3.073739 4.835202 7 N 5.860518 4.481385 6.295267 2.843515 1.349886 8 N 7.010913 4.495445 5.886812 4.798697 2.184174 9 N 9.332349 12.796956 15.668549 9.447739 11.156258 10 C 3.792623 2.867908 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549313 2.879533 6.363944 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824839 14 C 3.953268 4.165806 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799991 2.981799 4.283216 16 C 5.204051 1.353378 3.579548 3.718636 3.279799 17 C 6.195070 3.606892 3.604398 2.740932 3.634365 18 C 2.534874 6.238450 9.915079 4.311581 5.640456 19 C 6.511873 2.334906 2.339247 4.849052 4.315471 20 C 7.345989 4.101543 2.349503 4.125910 4.593790 21 C 5.787707 3.382639 5.782999 4.211383 1.339997 22 C 1.711771 5.983411 10.096761 5.036577 5.778988 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608445 11.058024 5.102004 6.627972 25 C 6.977604 4.985269 6.169045 4.057945 2.083026 26 C 4.699343 8.692042 12.360453 6.455509 7.727475 27 C 4.960116 8.029124 10.981509 4.832914 6.760385 28 C 6.069807 9.960469 13.451355 7.375505 8.767242 29 C 6.275436 9.385657 12.190990 6.000452 7.924972 30 C 6.751812 10.277117 13.379027 7.184324 8.859909 31 C 8.175441 11.663984 14.630050 8.410164 10.109680 32 H 2.791836 2.402984 6.047853 3.294280 4.037422 33 H 3.250080 3.869024 7.398554 2.521122 2.072697 34 H 3.180967 2.292465 6.432265 3.337996 2.055081 35 H 4.379223 4.993497 6.931466 2.496353 5.172692 36 H 4.822956 3.996973 5.440108 3.071909 5.113215 37 H 3.908828 4.693901 7.047900 3.822059 5.900636 38 H 5.136276 4.527645 6.317095 0.971578 2.520603 39 H 6.388341 4.477896 4.487693 2.325495 3.902910 40 H 6.928411 2.574599 2.601858 5.816535 4.980630 41 H 8.294218 5.180873 2.587425 4.749119 5.421265 42 H 5.646089 2.967088 5.842496 4.860723 2.124471 43 H 2.444568 6.785608 11.052648 6.066239 6.574367 44 H 7.932411 5.979899 6.581460 4.657536 3.120478 45 H 4.431102 8.664123 12.603960 6.942952 7.931496 46 H 4.882446 7.410358 10.056520 3.923997 6.133681 47 H 6.770410 10.815449 14.444069 8.406135 9.655001 48 H 7.094788 9.861946 12.302541 6.169366 8.263018 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006210 2.252428 0.000000 9 N 7.585509 10.854544 12.937323 0.000000 10 C 3.196776 2.956977 4.400787 10.315152 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553954 2.418860 3.593682 10.379723 1.543397 13 C 4.630225 3.287092 4.147060 11.736193 1.526371 14 C 2.979520 5.374654 6.881581 10.003979 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524844 16 C 5.498294 4.074235 4.237980 12.852537 2.558660 17 C 5.430873 3.614862 4.528169 12.092976 2.539440 18 C 1.375147 6.044679 7.792497 6.845608 4.382225 19 C 6.820980 4.963678 4.701167 14.137775 3.846536 20 C 6.765933 4.582414 4.965886 13.439144 3.828558 21 C 6.060128 2.197218 1.319437 12.415134 3.519537 22 C 2.308266 6.444885 7.889256 7.756890 4.737817 23 C 7.342246 5.152164 5.027052 14.379170 4.311112 24 C 2.445947 6.802170 8.711649 5.379324 5.490867 25 C 6.489470 1.320549 1.351569 11.998683 4.057552 26 C 3.731691 7.951984 9.769123 4.820246 6.768388 27 C 2.814968 6.669976 8.763946 4.822622 5.558812 28 C 4.861303 8.836694 10.742519 3.501495 7.865931 29 C 4.196094 7.698755 9.834040 3.503586 6.848636 30 C 5.051787 8.727543 10.776765 2.586532 7.905596 31 C 6.444747 9.874036 11.947985 1.159155 9.223301 32 H 3.318409 4.921193 5.907135 10.901388 2.133739 33 H 2.985779 2.712143 4.198050 9.402975 2.148451 34 H 3.949877 3.294604 3.911755 10.982082 2.193796 35 H 2.718791 5.308816 7.079713 9.189162 2.805568 36 H 4.010089 5.448755 6.768452 10.944739 2.747876 37 H 3.225034 6.382738 7.832263 10.058223 3.485085 38 H 3.773031 2.024602 4.126100 9.661806 1.926789 39 H 5.186647 3.566809 4.905370 11.372579 2.703401 40 H 7.562748 5.763726 5.178334 14.988820 4.705344 41 H 7.497762 5.193957 5.610035 13.831180 4.698599 42 H 6.362318 3.221418 2.146823 12.977267 3.912260 43 H 3.347240 7.273896 8.612716 7.729491 5.746105 44 H 7.221949 2.096436 2.142938 12.241775 4.891883 45 H 4.092404 8.317032 9.970003 5.620680 7.051848 46 H 2.430332 5.958735 8.113059 5.641334 4.786999 47 H 5.825668 9.765933 11.604326 3.480340 8.839159 48 H 4.823140 7.873964 10.074420 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377678 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442875 4.868137 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430302 5.995370 5.368448 22 C 3.902421 4.462682 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510378 6.982252 5.285699 3.572124 25 C 5.581874 3.462156 4.001743 6.490156 6.151977 26 C 6.145428 6.626780 8.271413 6.570698 4.715975 27 C 5.182512 5.790663 6.990128 5.292925 4.101858 28 C 7.329471 7.762131 9.367884 7.628171 5.958463 29 C 6.539927 7.059302 8.253781 6.554722 5.483567 30 C 7.503860 7.956006 9.365215 7.626011 6.284214 31 C 8.875243 9.282552 10.661070 8.923804 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149353 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747834 3.732109 39 H 3.706562 3.898856 2.123256 3.543498 4.880035 40 H 5.157409 5.039520 3.415613 5.663716 6.461516 41 H 5.580455 5.721827 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751075 6.231004 5.505681 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436924 4.441727 4.784917 7.210850 7.007910 45 H 6.334633 6.780268 8.538389 6.894979 4.845080 46 H 4.522985 5.212847 6.146660 4.512141 3.689292 47 H 8.269177 8.652929 10.348887 8.608956 6.854175 48 H 6.998264 7.509691 8.503011 6.866292 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387890 8.077581 2.420130 0.000000 21 C 3.402221 4.188432 6.811808 4.132504 4.810813 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707618 1.466548 9.219153 9.076529 25 C 4.522280 4.151356 7.325871 5.119932 4.784043 26 C 9.083251 9.060679 2.503737 10.444413 10.427690 27 C 8.064157 7.478007 2.472177 9.355024 8.845359 28 C 10.270702 10.044785 3.768999 11.622412 11.422487 29 C 9.377982 8.637887 3.748474 10.650259 9.992459 30 C 10.408286 9.860956 4.259105 11.721413 11.230588 31 C 11.749468 11.073406 5.686461 13.046653 12.431126 32 H 2.760820 3.816956 4.306999 3.974936 4.781516 33 H 4.116699 4.454789 3.602476 5.440110 5.705744 34 H 2.947726 4.203388 4.621992 4.235530 5.205812 35 H 4.576337 3.790133 4.033836 5.595133 4.953737 36 H 3.408772 2.926061 5.315649 4.184045 3.783260 37 H 4.576534 4.561200 4.306004 5.529205 5.512101 38 H 3.955208 2.860594 4.879349 5.003841 4.168833 39 H 3.341528 1.079701 6.513790 3.859481 2.144234 40 H 2.146752 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338366 4.694717 7.039723 4.004216 5.209362 43 H 7.534223 8.247872 2.209275 8.878392 9.507499 44 H 5.391295 4.667077 8.066025 5.860547 5.182446 45 H 9.207990 9.454515 2.733927 10.574683 10.798328 46 H 7.300214 6.520123 2.654666 8.544066 7.873888 47 H 11.200696 11.071985 4.642849 12.562484 12.449439 48 H 9.714072 8.717983 4.613319 10.928752 10.035613 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763755 8.794373 0.000000 24 C 7.858229 2.533826 9.730171 0.000000 25 C 2.084631 7.647174 5.213026 8.084708 0.000000 26 C 8.895709 3.025000 11.030072 1.398391 9.195956 27 C 8.066123 3.762968 9.672811 1.398285 7.950553 28 C 9.966194 4.404187 12.122375 2.416914 10.061410 29 C 9.230856 4.943140 10.896724 2.417045 8.932971 30 C 10.122830 5.206367 12.067120 2.792795 9.945927 31 C 11.372099 6.610485 13.330352 4.220171 11.050855 32 H 4.770405 4.224608 4.818672 5.677302 5.910398 33 H 3.242547 3.771760 6.090677 4.619554 3.878423 34 H 2.644511 4.386055 5.191171 5.900092 4.125571 35 H 6.310425 4.835705 5.722491 4.811628 6.487972 36 H 5.977260 5.788444 4.312070 6.337261 6.423218 37 H 6.866088 4.695516 5.916391 5.335324 7.509512 38 H 3.744334 5.583934 5.055369 5.570201 3.224895 39 H 4.676438 7.180685 3.364805 7.310546 4.233835 40 H 4.580512 8.491047 2.155722 9.946759 5.813586 41 H 5.645339 9.351513 2.135856 9.737064 5.297888 42 H 1.077179 6.805484 4.890343 8.200933 3.141137 43 H 7.495846 1.076215 9.760848 2.939877 8.430380 44 H 3.125130 8.496499 5.740728 8.695986 1.076922 45 H 9.011405 2.729073 11.279736 2.155586 9.531838 46 H 7.465963 4.019540 8.764766 2.137951 7.245636 47 H 10.812153 5.065276 13.112437 3.397100 10.965715 48 H 9.584052 5.880749 11.042288 3.397311 9.067867 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485673 8.364495 33 H 5.684657 4.935911 6.782481 6.166469 6.994953 34 H 6.905707 6.393504 8.135143 7.704013 8.492361 35 H 6.155317 4.567244 7.079535 5.745941 6.908919 36 H 7.641655 6.262138 8.679878 7.488426 8.617471 37 H 6.510027 5.477901 7.585304 6.716342 7.679741 38 H 6.878409 5.241798 7.733331 6.315615 7.492537 39 H 8.692000 6.902673 9.568020 7.970184 9.251659 40 H 11.115098 10.188891 12.341811 11.511541 12.528676 41 H 11.112963 9.373987 12.033262 10.441319 11.732306 42 H 9.172732 8.566345 10.323569 9.787278 10.608107 43 H 2.918227 4.306195 4.251120 5.305743 5.287654 44 H 9.810031 8.420409 10.573010 9.292870 10.339650 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310455 3.326624 0.000000 34 H 9.860073 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677296 0.000000 36 H 9.885675 2.507716 4.711258 4.520808 1.771418 37 H 8.977974 2.481677 4.887659 4.824469 1.768631 38 H 8.661130 4.021567 2.530844 3.477142 3.441561 39 H 10.395789 4.260718 4.486806 4.652137 3.443778 40 H 13.880485 4.514214 6.118361 4.702368 6.481121 41 H 12.868364 5.748882 6.554732 6.208332 5.498373 42 H 11.904236 4.686795 3.636819 2.543241 6.701905 43 H 6.621751 5.159314 4.589500 5.146987 5.893667 44 H 11.355693 6.844796 4.764700 5.173443 7.097974 45 H 4.571688 6.838861 5.867977 6.893402 6.637289 46 H 4.588434 5.533685 4.471946 5.918549 3.687614 47 H 2.665328 8.940390 7.657959 8.959215 8.104049 48 H 2.666965 8.006614 6.670080 8.255249 5.947805 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030790 4.588943 2.400734 0.000000 40 H 5.012707 6.203707 5.973804 4.938234 0.000000 41 H 4.425035 6.191367 4.726530 2.496964 4.284237 42 H 6.213053 6.990957 4.555217 5.339179 4.216686 43 H 6.831246 5.669371 6.558929 8.232589 9.327583 44 H 7.099286 8.264028 3.743430 4.593954 6.582538 45 H 7.975089 6.751399 7.385566 9.197406 11.158008 46 H 5.407566 4.834035 4.361656 5.890347 9.428265 47 H 9.673624 8.510777 8.750561 10.620943 13.245281 48 H 7.710626 7.101321 6.423493 7.945974 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390221 7.451970 0.000000 44 H 5.497802 4.153381 9.283149 0.000000 45 H 11.556141 9.167812 2.260223 10.223792 0.000000 46 H 8.356580 8.027231 4.769053 7.688087 4.279918 47 H 13.081586 11.124413 4.703252 11.485160 2.451354 48 H 10.378818 10.227794 6.322893 9.316701 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461696027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063376783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1400 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003460 -0.000002128 2 9 0.000000197 -0.000003791 -0.000001397 3 9 0.000000399 -0.000000410 -0.000001568 4 8 -0.000000065 0.000001435 0.000000530 5 7 -0.000000831 -0.000001970 0.000002965 6 7 0.000000269 0.000000223 -0.000001324 7 7 -0.000001011 -0.000000286 0.000003936 8 7 -0.000001278 -0.000002587 0.000004929 9 7 -0.000000221 0.000005682 0.000001768 10 6 0.000000037 -0.000000398 -0.000000186 11 6 0.000000534 -0.000000708 -0.000002124 12 6 -0.000000391 -0.000002021 0.000001260 13 6 0.000000118 -0.000000400 -0.000000531 14 6 0.000000920 0.000001055 -0.000003445 15 6 0.000000401 -0.000001106 -0.000001751 16 6 0.000000164 -0.000002106 -0.000001140 17 6 0.000000153 0.000001311 -0.000000358 18 6 0.000000215 -0.000000580 -0.000001033 19 6 0.000000353 -0.000002137 -0.000001469 20 6 0.000000191 0.000001326 -0.000000699 21 6 -0.000001044 -0.000003206 0.000003459 22 6 0.000000256 -0.000002575 -0.000001352 23 6 0.000000299 -0.000000409 -0.000001223 24 6 0.000000161 0.000000746 -0.000000476 25 6 -0.000001441 -0.000000624 0.000005173 26 6 0.000000229 0.000000092 -0.000000365 27 6 0.000000146 0.000002754 -0.000000059 28 6 0.000000035 0.000001391 -0.000000013 29 6 0.000000176 0.000003999 0.000000738 30 6 0.000000029 0.000003333 0.000000656 31 6 -0.000000492 0.000004506 0.000001458 32 1 0.000000643 -0.000002021 -0.000002793 33 1 -0.000000487 -0.000001714 0.000001716 34 1 -0.000000281 -0.000003449 0.000000576 35 1 0.000000807 0.000002359 -0.000002806 36 1 0.000000994 0.000001357 -0.000003685 37 1 0.000001265 0.000000762 -0.000004828 38 1 -0.000000435 0.000001536 0.000001866 39 1 0.000000109 0.000002665 0.000000038 40 1 0.000000376 -0.000003499 -0.000001929 41 1 0.000000228 0.000002675 -0.000000554 42 1 -0.000000857 -0.000004654 0.000002748 43 1 0.000000232 -0.000003507 -0.000001355 44 1 -0.000001582 0.000000343 0.000006228 45 1 0.000000139 -0.000001440 -0.000000762 46 1 0.000000093 0.000003213 -0.000000006 47 1 -0.000000082 0.000000811 0.000000237 48 1 -0.000000088 0.000005484 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000039 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= 2.32D-11 DEPred=-3.05D-12 R=-7.61D+00 Trust test=-7.61D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 Eigenvalues --- 0.00151 0.00229 0.00342 0.00359 0.00630 Eigenvalues --- 0.00761 0.00997 0.01386 0.01457 0.01579 Eigenvalues --- 0.01861 0.01929 0.01939 0.02108 0.02123 Eigenvalues --- 0.02180 0.02188 0.02211 0.02220 0.02230 Eigenvalues --- 0.02243 0.02252 0.02255 0.02279 0.02290 Eigenvalues --- 0.02306 0.02316 0.02324 0.02332 0.02474 Eigenvalues --- 0.02518 0.02595 0.02747 0.03132 0.04122 Eigenvalues --- 0.04907 0.05184 0.05493 0.05587 0.05686 Eigenvalues --- 0.05798 0.06061 0.06339 0.06707 0.06901 Eigenvalues --- 0.07853 0.08191 0.08637 0.09270 0.12891 Eigenvalues --- 0.14783 0.15211 0.15750 0.15988 0.15996 Eigenvalues --- 0.16002 0.16004 0.16010 0.16016 0.16029 Eigenvalues --- 0.16074 0.16142 0.16228 0.16939 0.17310 Eigenvalues --- 0.18855 0.19046 0.20992 0.21954 0.22176 Eigenvalues --- 0.22474 0.22863 0.23539 0.23922 0.24413 Eigenvalues --- 0.24704 0.24929 0.24971 0.25098 0.25159 Eigenvalues --- 0.25383 0.25746 0.25951 0.26266 0.27936 Eigenvalues --- 0.28922 0.29646 0.30551 0.32066 0.32762 Eigenvalues --- 0.33077 0.33920 0.34078 0.34602 0.34970 Eigenvalues --- 0.35015 0.35064 0.35319 0.35702 0.35902 Eigenvalues --- 0.35940 0.35991 0.36050 0.36146 0.36201 Eigenvalues --- 0.36223 0.36298 0.36521 0.36604 0.36702 Eigenvalues --- 0.38570 0.40252 0.41878 0.42662 0.42946 Eigenvalues --- 0.44034 0.44426 0.45224 0.46106 0.46659 Eigenvalues --- 0.47246 0.47742 0.48152 0.48331 0.48466 Eigenvalues --- 0.48919 0.49151 0.50810 0.53096 0.53359 Eigenvalues --- 0.53993 0.54719 0.55945 0.57229 0.62142 Eigenvalues --- 0.66141 0.67141 1.29033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.86603455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50694735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10996 0.00000 0.00000 0.00005 0.00005 0.11001 D92 -3.03143 0.00000 0.00000 0.00005 0.00005 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.210378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589754 2.604815 2 9 0 -3.553206 -0.922563 1.742792 3 9 0 -6.929477 -0.949133 -1.488793 4 8 0 -0.781925 0.296156 -1.225505 5 7 0 -2.162946 1.985913 0.796581 6 7 0 1.557645 -1.052122 0.242966 7 7 0 -1.952300 2.722393 -0.314912 8 7 0 -3.769986 3.465093 0.788649 9 7 0 8.637548 0.813743 -1.740328 10 6 0 -1.499927 -0.193398 -0.121947 11 6 0 -0.867512 -1.557399 0.270763 12 6 0 -1.361996 0.809634 1.042946 13 6 0 -2.968106 -0.399166 -0.485150 14 6 0 -0.773084 -2.484158 -0.937950 15 6 0 0.486260 -1.378422 0.890780 16 6 0 -3.928668 -0.756597 0.453174 17 6 0 -3.409648 -0.235989 -1.795240 18 6 0 2.649076 -0.943744 1.072462 19 6 0 -5.261914 -0.947318 0.151726 20 6 0 -4.738710 -0.418104 -2.151146 21 6 0 -3.256385 2.432422 1.429521 22 6 0 2.388542 -1.197914 2.391558 23 6 0 -5.642531 -0.770696 -1.166572 24 6 0 3.943387 -0.573157 0.490924 25 6 0 -2.940950 3.596729 -0.270648 26 6 0 5.117472 -0.564242 1.250491 27 6 0 4.009598 -0.218055 -0.859898 28 6 0 6.324764 -0.207241 0.682292 29 6 0 5.212674 0.139748 -1.438527 30 6 0 6.379289 0.147888 -0.669323 31 6 0 7.625288 0.515463 -1.260745 32 1 0 -1.527385 -1.994837 1.021251 33 1 0 -0.315913 1.101861 1.117509 34 1 0 -1.683411 0.381070 1.987332 35 1 0 -0.090135 -2.060899 -1.669897 36 1 0 -1.751069 -2.613718 -1.398583 37 1 0 -0.399904 -3.460459 -0.633880 38 1 0 -1.005496 1.237530 -1.313794 39 1 0 -2.679814 0.034296 -2.543600 40 1 0 -5.973246 -1.219401 0.915837 41 1 0 -5.075246 -0.290698 -3.168988 42 1 0 -3.627169 1.983691 2.335874 43 1 0 3.062510 -1.175413 3.230307 44 1 0 -3.059306 4.354086 -1.027062 45 1 0 5.093031 -0.845703 2.293863 46 1 0 3.100939 -0.226623 -1.443250 47 1 0 7.228196 -0.204273 1.274658 48 1 0 5.256817 0.414296 -2.482552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945559 3.359668 6.046259 2.975118 0.000000 6 N 2.557852 5.327951 8.662612 3.073736 4.835177 7 N 5.860543 4.481378 6.295267 2.843516 1.349886 8 N 7.010932 4.495432 5.886809 4.798696 2.184174 9 N 9.332348 12.796928 15.668544 9.447719 11.156189 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549334 2.879530 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165818 6.368745 2.795159 4.992178 15 C 1.744967 4.153434 7.799988 2.981806 4.283212 16 C 5.204050 1.353378 3.579548 3.718635 3.279796 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238437 9.915076 4.311585 5.640438 19 C 6.511869 2.334906 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125909 4.593795 21 C 5.787724 3.382627 5.782999 4.211383 1.339997 22 C 1.711771 5.983401 10.096757 5.036591 5.778991 23 C 7.455127 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608428 11.058020 5.102000 6.627938 25 C 6.977628 4.985258 6.169043 4.057945 2.083026 26 C 4.699344 8.692032 12.360453 6.455519 7.727471 27 C 4.960115 8.029094 10.981501 4.832885 6.760303 28 C 6.069808 9.960454 13.451354 7.375509 8.767224 29 C 6.275435 9.385625 12.190982 6.000422 7.924885 30 C 6.751811 10.277093 13.379023 7.184310 8.859853 31 C 8.175440 11.663957 14.630045 8.410146 10.109616 32 H 2.791834 2.402987 6.047844 3.294279 4.037423 33 H 3.250112 3.869023 7.398556 2.521120 2.072697 34 H 3.180978 2.292465 6.432270 3.337995 2.055081 35 H 4.379214 4.993508 6.931481 2.496351 5.172692 36 H 4.822949 3.996991 5.440118 3.071899 5.113217 37 H 3.908810 4.693912 7.047905 3.822057 5.900636 38 H 5.136300 4.527642 6.317094 0.971578 2.520605 39 H 6.388348 4.477896 4.487694 2.325495 3.902918 40 H 6.928404 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421272 42 H 5.646099 2.967074 5.842497 4.860721 2.124471 43 H 2.444568 6.785597 11.052642 6.066255 6.574373 44 H 7.932436 5.979888 6.581456 4.657536 3.120478 45 H 4.431104 8.664122 12.603963 6.942975 7.931525 46 H 4.882443 7.410321 10.056508 3.923945 6.133567 47 H 6.770411 10.815440 14.444071 8.406146 9.655000 48 H 7.094786 9.861908 12.302530 6.169321 8.262903 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006187 2.252428 0.000000 9 N 7.585508 10.854475 12.937243 0.000000 10 C 3.196766 2.956977 4.400785 10.315129 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553920 12 C 3.553928 2.418860 3.593681 10.379667 1.543397 13 C 4.630219 3.287092 4.147056 11.736176 1.526371 14 C 2.979528 5.374653 6.881581 10.003996 2.538059 15 C 1.293832 4.921072 6.448697 8.841482 2.524844 16 C 5.498286 4.074231 4.237971 12.852517 2.558660 17 C 5.430871 3.614866 4.528172 12.092968 2.539440 18 C 1.375147 6.044669 7.792480 6.845607 4.382220 19 C 6.820974 4.963675 4.701158 14.137759 3.846536 20 C 6.765932 4.582418 4.965888 13.439140 3.828558 21 C 6.060102 2.197218 1.319437 12.415059 3.519535 22 C 2.308266 6.444897 7.889260 7.756889 4.737821 23 C 7.342243 5.152164 5.027049 14.379162 4.311112 24 C 2.445947 6.802143 8.711614 5.379323 5.490856 25 C 6.489450 1.320549 1.351569 11.998607 4.057551 26 C 3.731689 7.951989 9.769122 4.820246 6.768388 27 C 2.814969 6.669893 8.763858 4.822621 5.558781 28 C 4.861302 8.836683 10.742501 3.501494 7.865926 29 C 4.196095 7.698664 9.833942 3.503585 6.848605 30 C 5.051787 8.727489 10.776703 2.586531 7.905577 31 C 6.444746 9.873972 11.947912 1.159155 9.223279 32 H 3.318411 4.921193 5.907132 10.901389 2.133739 33 H 2.985747 2.712143 4.198052 9.402909 2.148450 34 H 3.949848 3.294604 3.911756 10.982024 2.193796 35 H 2.718797 5.308816 7.079713 9.189177 2.805570 36 H 4.010094 5.448753 6.768452 10.944754 2.747875 37 H 3.225050 6.382737 7.832261 10.058259 3.485085 38 H 3.773023 2.024604 4.126100 9.661771 1.926789 39 H 5.186648 3.566818 4.905377 11.372574 2.703402 40 H 7.562742 5.763721 5.178322 14.988802 4.705344 41 H 7.497763 5.193964 5.610041 13.831181 4.698599 42 H 6.362289 3.221417 2.146824 12.977191 3.912258 43 H 3.347241 7.273911 8.612722 7.729489 5.746111 44 H 7.221932 2.096436 2.142938 12.241698 4.891882 45 H 4.092400 8.317073 9.970040 5.620681 7.051860 46 H 2.430335 5.958613 8.112937 5.641334 4.786952 47 H 5.825666 9.765942 11.604329 3.480340 8.839160 48 H 4.823142 7.873839 10.074288 3.484221 7.182989 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857124 4.479928 17 C 3.532272 3.652603 1.392092 3.569409 4.868054 18 C 3.658645 4.377659 5.854524 4.257441 2.213532 19 C 4.438145 4.369269 2.442874 4.868148 5.811501 20 C 4.706358 4.807469 2.431242 4.633207 6.121751 21 C 4.792505 2.524201 3.430301 5.995370 5.368441 22 C 3.902421 4.462683 6.132465 4.768220 2.429731 23 C 5.048331 5.069753 2.784766 5.167179 6.493389 24 C 4.915481 5.510347 6.982244 5.285708 3.572123 25 C 5.581873 3.462155 4.001740 6.490155 6.151975 26 C 6.145426 6.626773 8.271413 6.570693 4.715974 27 C 5.182514 5.790594 6.990107 5.292955 4.101858 28 C 7.329470 7.762112 9.367881 7.628170 5.958462 29 C 6.539927 7.059231 8.253758 6.554751 5.483567 30 C 7.503859 7.955958 9.365201 7.626026 6.284214 31 C 8.875242 9.282499 10.661055 8.923820 7.692957 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893507 4.194700 3.000951 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747831 3.732115 39 H 3.706558 3.898859 2.123256 3.543493 4.880037 40 H 5.157410 5.039521 3.415613 5.663729 6.461511 41 H 5.580452 5.721831 3.413911 5.319530 6.971026 42 H 4.941630 2.860260 3.751073 6.231003 5.505670 43 H 4.934560 5.319888 7.125693 5.813687 3.485923 44 H 6.436922 4.441727 4.784914 7.210849 7.007910 45 H 6.334629 6.780288 8.538398 6.894959 4.845077 46 H 4.522987 5.212752 6.146628 4.512189 3.689293 47 H 8.269175 8.652924 10.348888 8.608949 6.854174 48 H 6.998266 7.509601 8.502981 6.866333 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740383 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402214 4.188436 6.811787 4.132499 4.810817 22 C 6.622630 7.216203 1.368392 7.975532 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874283 7.707617 1.466548 9.219144 9.076529 25 C 4.522273 4.151360 7.325859 5.119925 4.784046 26 C 9.083247 9.060685 2.503737 10.444409 10.427695 27 C 8.064134 7.477995 2.472177 9.355007 8.845351 28 C 10.270694 10.044789 3.768999 11.622406 11.422491 29 C 9.377959 8.637874 3.748474 10.650240 9.992451 30 C 10.408270 9.860950 4.259104 11.721399 11.230586 31 C 11.749449 11.073399 5.686460 13.046638 12.431122 32 H 2.760817 3.816947 4.306999 3.974931 4.781506 33 H 4.116699 4.454790 3.602455 5.440110 5.705746 34 H 2.947729 4.203393 4.621965 4.235534 5.205817 35 H 4.576349 3.790142 4.033837 5.595147 4.953748 36 H 3.408788 2.926058 5.315651 4.184062 3.783261 37 H 4.576541 4.561197 4.306012 5.529213 5.512101 38 H 3.955206 2.860594 4.879351 5.003838 4.168833 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338359 4.694720 7.039697 4.004211 5.209365 43 H 7.534218 8.247876 2.209274 8.878384 9.507501 44 H 5.391287 4.667080 8.066016 5.860539 5.182448 45 H 9.207993 9.454526 2.733926 10.574685 10.798337 46 H 7.300183 6.520102 2.654665 8.544042 7.873873 47 H 11.200693 11.071992 4.642849 12.562481 12.449446 48 H 9.714042 8.717963 4.613318 10.928728 10.035600 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763755 8.794370 0.000000 24 C 7.858192 2.533826 9.730167 0.000000 25 C 2.084631 7.647184 5.213024 8.084679 0.000000 26 C 8.895703 3.025002 11.030072 1.398391 9.195961 27 C 8.066038 3.762966 9.672800 1.398285 7.950466 28 C 9.966172 4.404188 12.122374 2.416914 10.061399 29 C 9.230765 4.943138 10.896713 2.417045 8.932874 30 C 10.122769 5.206366 12.067113 2.792794 9.945868 31 C 11.372029 6.610483 13.330345 4.220170 11.050786 32 H 4.770404 4.224607 4.818664 5.677303 5.910396 33 H 3.242548 3.771769 6.090678 4.619516 3.878423 34 H 2.644512 4.386045 5.191176 5.900054 4.125571 35 H 6.310425 4.835700 5.722505 4.811634 6.487973 36 H 5.977263 5.788441 4.312080 6.337268 6.423215 37 H 6.866087 4.695511 5.916395 5.335343 7.509511 38 H 3.744334 5.583951 5.055367 5.570192 3.224896 39 H 4.676444 7.180693 3.364805 7.310549 4.233843 40 H 4.580504 8.491037 2.155722 9.946748 5.813576 41 H 5.645346 9.351516 2.135856 9.737068 5.297894 42 H 1.077179 6.805476 4.890343 8.200892 3.141137 43 H 7.495847 1.076215 9.760844 2.939876 8.430394 44 H 3.125130 8.496512 5.740723 8.695960 1.076922 45 H 9.011433 2.729077 11.279740 2.155586 9.531881 46 H 7.465849 4.019536 8.764750 2.137951 7.245512 47 H 10.812150 5.065278 13.112439 3.397099 10.965724 48 H 9.583932 5.880746 11.042273 3.397311 9.067733 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111780 8.060188 7.485677 8.364497 33 H 5.684651 4.935824 6.782459 6.166381 6.994895 34 H 6.905691 6.393436 8.135116 7.703943 8.492310 35 H 6.155308 4.567274 7.079532 5.745970 6.908932 36 H 7.641649 6.262162 8.679877 7.488451 8.617483 37 H 6.510021 5.477955 7.585309 6.716397 7.679772 38 H 6.878421 5.241748 7.733333 6.315563 7.492511 39 H 8.692010 6.902664 9.568027 7.970174 9.251657 40 H 11.115091 10.188872 12.341802 11.511522 12.528661 41 H 11.112971 9.373984 12.033269 10.441316 11.732308 42 H 9.172719 8.566263 10.323541 9.787189 10.608044 43 H 2.918231 4.306192 4.251123 5.305739 5.287652 44 H 9.810041 8.420322 10.573002 9.292772 10.339592 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310392 3.326630 0.000000 34 H 9.860017 2.569552 1.773748 0.000000 35 H 8.144495 3.051610 4.221807 4.677293 0.000000 36 H 9.885689 2.507717 4.711254 4.520814 1.771418 37 H 8.978008 2.481677 4.887656 4.824469 1.768631 38 H 8.661098 4.021567 2.530843 3.477143 3.441559 39 H 10.395785 4.260709 4.486808 4.652141 3.443783 40 H 13.880467 4.514211 6.118361 4.702371 6.481137 41 H 12.868366 5.748871 6.554734 6.208338 5.498383 42 H 11.904165 4.686792 3.636820 2.543241 6.701904 43 H 6.621749 5.159313 4.589512 5.146979 5.893662 44 H 11.355623 6.844794 4.764700 5.173443 7.097975 45 H 4.571688 6.838856 5.868005 6.893410 6.637266 46 H 4.588434 5.533690 4.471827 5.918462 3.687668 47 H 2.665327 8.940388 7.657954 8.959201 8.104038 48 H 2.666965 8.006619 6.669970 8.255164 5.947848 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400736 0.000000 40 H 5.012727 6.203717 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726531 2.496964 4.284237 42 H 6.213058 6.990955 4.555216 5.339184 4.216679 43 H 6.831243 5.669364 6.558949 8.232598 9.327571 44 H 7.099282 8.264027 3.743431 4.593962 6.582527 45 H 7.975070 6.751368 7.385599 9.197422 11.158006 46 H 5.407606 4.834116 4.361573 5.890327 9.428241 47 H 9.673616 8.510769 8.750575 10.620954 13.245275 48 H 7.710663 7.101395 6.423416 7.945957 11.846194 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390224 7.451963 0.000000 44 H 5.497807 4.153381 9.283166 0.000000 45 H 11.556151 9.167832 2.260233 10.223842 0.000000 46 H 8.356571 8.027124 4.769047 7.687960 4.279918 47 H 13.081596 11.124403 4.703257 11.485175 2.451355 48 H 10.378811 10.227680 6.322888 9.316560 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473358387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075039043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3139 619. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000003472 -0.000002068 2 9 0.000000212 -0.000003792 -0.000001419 3 9 0.000000405 -0.000000404 -0.000001602 4 8 -0.000000025 0.000001468 0.000000479 5 7 -0.000001199 -0.000002013 0.000003125 6 7 0.000000232 0.000000203 -0.000001210 7 7 -0.000000808 -0.000000308 0.000003888 8 7 -0.000001176 -0.000002778 0.000005124 9 7 -0.000000369 0.000005612 0.000001849 10 6 0.000000012 -0.000000382 -0.000000148 11 6 0.000000482 -0.000000674 -0.000002119 12 6 -0.000000378 -0.000001992 0.000001265 13 6 0.000000054 -0.000000450 -0.000000446 14 6 0.000000922 0.000001040 -0.000003490 15 6 0.000000596 -0.000001052 -0.000001869 16 6 0.000000125 -0.000002080 -0.000001204 17 6 0.000000225 0.000001336 -0.000000326 18 6 0.000000150 -0.000000590 -0.000001114 19 6 0.000000405 -0.000002130 -0.000001525 20 6 0.000000144 0.000001319 -0.000000750 21 6 -0.000000909 -0.000003248 0.000003344 22 6 0.000000236 -0.000002564 -0.000001310 23 6 0.000000284 -0.000000445 -0.000001056 24 6 0.000000175 0.000000747 -0.000000494 25 6 -0.000001551 -0.000000512 0.000005096 26 6 0.000000223 0.000000120 -0.000000329 27 6 0.000000092 0.000002737 -0.000000128 28 6 -0.000000089 0.000001345 0.000000203 29 6 0.000000021 0.000003926 0.000000744 30 6 -0.000000055 0.000003326 0.000000615 31 6 -0.000000027 0.000004665 0.000001209 32 1 0.000000677 -0.000002052 -0.000002769 33 1 -0.000000458 -0.000001736 0.000001720 34 1 -0.000000314 -0.000003438 0.000000544 35 1 0.000000791 0.000002351 -0.000002778 36 1 0.000000988 0.000001356 -0.000003684 37 1 0.000001257 0.000000757 -0.000004831 38 1 -0.000000425 0.000001558 0.000001868 39 1 0.000000129 0.000002690 0.000000027 40 1 0.000000406 -0.000003503 -0.000001943 41 1 0.000000207 0.000002692 -0.000000577 42 1 -0.000000875 -0.000004588 0.000002687 43 1 0.000000249 -0.000003499 -0.000001358 44 1 -0.000001578 0.000000379 0.000006191 45 1 0.000000138 -0.000001410 -0.000000742 46 1 0.000000109 0.000003182 0.000000017 47 1 -0.000000017 0.000000832 0.000000277 48 1 -0.000000073 0.000005476 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000053 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -5.46D-11 DEPred=-1.21D-11 R= 4.51D+00 Trust test= 4.51D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00137 0.00240 0.00313 0.00370 0.00633 Eigenvalues --- 0.00758 0.01010 0.01377 0.01454 0.01591 Eigenvalues --- 0.01860 0.01935 0.01940 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02222 0.02230 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02291 Eigenvalues --- 0.02306 0.02316 0.02324 0.02332 0.02477 Eigenvalues --- 0.02518 0.02597 0.02755 0.03178 0.04154 Eigenvalues --- 0.04919 0.05207 0.05495 0.05584 0.05685 Eigenvalues --- 0.05798 0.06066 0.06331 0.06687 0.06894 Eigenvalues --- 0.07891 0.08269 0.08603 0.09261 0.12997 Eigenvalues --- 0.14825 0.15489 0.15779 0.15988 0.15996 Eigenvalues --- 0.16003 0.16004 0.16010 0.16018 0.16029 Eigenvalues --- 0.16080 0.16146 0.16231 0.16975 0.17286 Eigenvalues --- 0.18855 0.18973 0.20782 0.22147 0.22444 Eigenvalues --- 0.22649 0.22873 0.23522 0.23952 0.24391 Eigenvalues --- 0.24745 0.24922 0.24972 0.25120 0.25169 Eigenvalues --- 0.25419 0.25692 0.25970 0.26303 0.27839 Eigenvalues --- 0.28997 0.29634 0.30591 0.31982 0.32833 Eigenvalues --- 0.33094 0.33854 0.34314 0.34614 0.34969 Eigenvalues --- 0.35013 0.35069 0.35335 0.35717 0.35893 Eigenvalues --- 0.35942 0.35985 0.36049 0.36149 0.36192 Eigenvalues --- 0.36224 0.36302 0.36538 0.36621 0.36735 Eigenvalues --- 0.38541 0.40102 0.41882 0.42730 0.42937 Eigenvalues --- 0.43972 0.44793 0.45232 0.46124 0.46547 Eigenvalues --- 0.47235 0.47707 0.48125 0.48353 0.48386 Eigenvalues --- 0.48874 0.49153 0.50728 0.52908 0.53296 Eigenvalues --- 0.54158 0.54553 0.55901 0.57366 0.62009 Eigenvalues --- 0.66088 0.67184 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.48683953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42275 0.57725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 -0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 -0.00000 0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00000 0.00000 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00000 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99093 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 0.00000 -0.00001 0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85143 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 0.00000 -0.00001 1.85360 D64 -1.27817 -0.00000 -0.00001 0.00000 -0.00001 -1.27818 D65 -2.27087 -0.00000 -0.00001 0.00000 -0.00001 -2.27089 D66 0.88054 -0.00000 -0.00001 0.00000 -0.00001 0.88052 D67 -0.17794 -0.00000 -0.00001 0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 -0.00003 -0.00000 -0.00003 -3.03717 D90 0.10464 -0.00000 -0.00003 -0.00000 -0.00003 0.10462 D91 0.11001 -0.00000 -0.00003 -0.00000 -0.00003 0.10998 D92 -3.03138 -0.00000 -0.00003 -0.00000 -0.00003 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.580750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589733 2.604816 2 9 0 -3.553211 -0.922580 1.742784 3 9 0 -6.929471 -0.949140 -1.488812 4 8 0 -0.781924 0.296174 -1.225494 5 7 0 -2.162962 1.985911 0.796598 6 7 0 1.557649 -1.052118 0.242964 7 7 0 -1.952316 2.722398 -0.314890 8 7 0 -3.770005 3.465087 0.788673 9 7 0 8.637561 0.813702 -1.740341 10 6 0 -1.499929 -0.193391 -0.121942 11 6 0 -0.867509 -1.557391 0.270762 12 6 0 -1.362007 0.809634 1.042958 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773079 -2.484145 -0.937956 15 6 0 0.486263 -1.378412 0.890778 16 6 0 -3.928669 -0.756606 0.453166 17 6 0 -3.409644 -0.235978 -1.795242 18 6 0 2.649079 -0.943735 1.072459 19 6 0 -5.261913 -0.947330 0.151713 20 6 0 -4.738704 -0.418096 -2.151154 21 6 0 -3.256403 2.432413 1.429539 22 6 0 2.388543 -1.197896 2.391557 23 6 0 -5.642527 -0.770699 -1.166586 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940968 3.596732 -0.270623 26 6 0 5.117471 -0.564207 1.250496 27 6 0 4.009612 -0.218097 -0.859913 28 6 0 6.324765 -0.207217 0.682295 29 6 0 5.212690 0.139695 -1.438544 30 6 0 6.379299 0.147868 -0.669332 31 6 0 7.625299 0.515432 -1.260756 32 1 0 -1.527379 -1.994836 1.021248 33 1 0 -0.315926 1.101865 1.117528 34 1 0 -1.683425 0.381063 1.987340 35 1 0 -0.090133 -2.060880 -1.669902 36 1 0 -1.751064 -2.613707 -1.398587 37 1 0 -0.399894 -3.460446 -0.633891 38 1 0 -1.005500 1.237547 -1.313778 39 1 0 -2.679808 0.034317 -2.543597 40 1 0 -5.973246 -1.219422 0.915818 41 1 0 -5.075237 -0.290683 -3.168996 42 1 0 -3.627188 1.983677 2.335888 43 1 0 3.062511 -1.175393 3.230306 44 1 0 -3.059325 4.354094 -1.027032 45 1 0 5.093024 -0.845632 2.293877 46 1 0 3.100957 -0.226690 -1.443272 47 1 0 7.228192 -0.204222 1.274668 48 1 0 5.256838 0.414209 -2.482578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945547 3.359669 6.046257 2.975119 0.000000 6 N 2.557851 5.327958 8.662613 3.073738 4.835191 7 N 5.860530 4.481379 6.295265 2.843516 1.349886 8 N 7.010920 4.495437 5.886813 4.798699 2.184174 9 N 9.332348 12.796944 15.668547 9.447730 11.156228 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549322 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953264 4.165812 6.368740 2.795161 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283215 16 C 5.204051 1.353378 3.579548 3.718635 3.279796 17 C 6.195071 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640449 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593793 21 C 5.787713 3.382631 5.783002 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036584 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608438 11.058022 5.102003 6.627958 25 C 6.977615 4.985261 6.169043 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455513 7.727473 27 C 4.960116 8.029111 10.981506 4.832902 6.760351 28 C 6.069808 9.960462 13.451355 7.375507 8.767234 29 C 6.275436 9.385644 12.190987 6.000440 7.924936 30 C 6.751811 10.277107 13.379026 7.184318 8.859885 31 C 8.175441 11.663972 14.630048 8.410156 10.109652 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250095 3.869023 7.398555 2.521121 2.072697 34 H 3.180971 2.292464 6.432268 3.337995 2.055081 35 H 4.379219 4.993502 6.931472 2.496352 5.172693 36 H 4.822953 3.996982 5.440112 3.071905 5.113216 37 H 3.908820 4.693907 7.047902 3.822059 5.900636 38 H 5.136288 4.527643 6.317093 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749120 5.421269 42 H 5.646091 2.967081 5.842501 4.860724 2.124471 43 H 2.444568 6.785603 11.052645 6.066247 6.574370 44 H 7.932423 5.979891 6.581456 4.657538 3.120478 45 H 4.431103 8.664122 12.603961 6.942962 7.931508 46 H 4.882445 7.410343 10.056515 3.923976 6.133634 47 H 6.770411 10.815445 14.444070 8.406139 9.655000 48 H 7.094787 9.861930 12.302537 6.169347 8.262970 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006200 2.252428 0.000000 9 N 7.585508 10.854517 12.937289 0.000000 10 C 3.196772 2.956977 4.400787 10.315142 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553942 2.418860 3.593681 10.379698 1.543397 13 C 4.630223 3.287091 4.147060 11.736185 1.526371 14 C 2.979524 5.374654 6.881582 10.003987 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074230 4.237975 12.852528 2.558660 17 C 5.430872 3.614863 4.528174 12.092973 2.539440 18 C 1.375147 6.044676 7.792489 6.845608 4.382223 19 C 6.820978 4.963674 4.701164 14.137768 3.846536 20 C 6.765933 4.582415 4.965891 13.439143 3.828558 21 C 6.060117 2.197218 1.319437 12.415101 3.519537 22 C 2.308266 6.444892 7.889257 7.756889 4.737819 23 C 7.342245 5.152162 5.027053 14.379167 4.311112 24 C 2.445947 6.802161 8.711634 5.379324 5.490862 25 C 6.489463 1.320549 1.351569 11.998653 4.057552 26 C 3.731690 7.951988 9.769122 4.820246 6.768388 27 C 2.814968 6.669944 8.763910 4.822621 5.558799 28 C 4.861303 8.836691 10.742511 3.501494 7.865928 29 C 4.196094 7.698719 9.833999 3.503585 6.848623 30 C 5.051787 8.727522 10.776739 2.586531 7.905588 31 C 6.444747 9.874011 11.947953 1.159155 9.223292 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985765 2.712144 4.198051 9.402945 2.148450 34 H 3.949863 3.294604 3.911755 10.982055 2.193796 35 H 2.718794 5.308816 7.079715 9.189169 2.805569 36 H 4.010092 5.448754 6.768454 10.944746 2.747876 37 H 3.225041 6.382738 7.832263 10.058238 3.485085 38 H 3.773028 2.024604 4.126103 9.661792 1.926789 39 H 5.186647 3.566814 4.905378 11.372577 2.703402 40 H 7.562745 5.763720 5.178327 14.988812 4.705344 41 H 7.497762 5.193960 5.610043 13.831181 4.698599 42 H 6.362304 3.221417 2.146823 12.977232 3.912261 43 H 3.347241 7.273904 8.612718 7.729490 5.746108 44 H 7.221943 2.096436 2.142938 12.241746 4.891883 45 H 4.092403 8.317051 9.970017 5.620680 7.051853 46 H 2.430333 5.958687 8.113010 5.641334 4.786980 47 H 5.825667 9.765938 11.604326 3.480340 8.839159 48 H 4.823141 7.873914 10.074366 3.484221 7.183013 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368444 22 C 3.902421 4.462682 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915482 5.510365 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626776 8.271413 6.570697 4.715975 27 C 5.182513 5.790634 6.990120 5.292938 4.101858 28 C 7.329471 7.762122 9.367883 7.628171 5.958463 29 C 6.539927 7.059272 8.253771 6.554735 5.483567 30 C 7.503859 7.955985 9.365209 7.626018 6.284214 31 C 8.875243 9.282528 10.661064 8.923811 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687331 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751078 6.231005 5.505675 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334631 6.780276 8.538393 6.894971 4.845079 46 H 4.522986 5.212807 6.146647 4.512161 3.689293 47 H 8.269176 8.652926 10.348887 8.608954 6.854175 48 H 6.998265 7.509652 8.502999 6.866310 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188437 6.811798 4.132503 4.810819 22 C 6.622633 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707618 1.466548 9.219149 9.076530 25 C 4.522275 4.151359 7.325867 5.119927 4.784046 26 C 9.083249 9.060682 2.503737 10.444411 10.427692 27 C 8.064147 7.478002 2.472178 9.355017 8.845356 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377973 8.637882 3.748474 10.650251 9.992456 30 C 10.408279 9.860954 4.259105 11.721407 11.230587 31 C 11.749459 11.073403 5.686460 13.046646 12.431124 32 H 2.760819 3.816951 4.306999 3.974934 4.781511 33 H 4.116699 4.454789 3.602467 5.440110 5.705745 34 H 2.947728 4.203391 4.621979 4.235532 5.205815 35 H 4.576342 3.790136 4.033837 5.595139 4.953741 36 H 3.408780 2.926058 5.315650 4.184053 3.783260 37 H 4.576538 4.561198 4.306007 5.529209 5.512100 38 H 3.955206 2.860593 4.879351 5.003839 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694723 7.039710 4.004217 5.209369 43 H 7.534221 8.247874 2.209275 8.878388 9.507500 44 H 5.391289 4.667079 8.066023 5.860540 5.182448 45 H 9.207991 9.454520 2.733927 10.574684 10.798332 46 H 7.300201 6.520115 2.654666 8.544056 7.873882 47 H 11.200694 11.071988 4.642849 12.562483 12.449442 48 H 9.714059 8.717975 4.613319 10.928742 10.035608 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763757 8.794371 0.000000 24 C 7.858212 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213024 8.084697 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195959 27 C 8.066087 3.762968 9.672807 1.398286 7.950518 28 C 9.966183 4.404188 12.122374 2.416914 10.061407 29 C 9.230817 4.943140 10.896720 2.417045 8.932933 30 C 10.122803 5.206366 12.067117 2.792795 9.945904 31 C 11.372068 6.610484 13.330349 4.220170 11.050827 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771764 6.090678 4.619537 3.878423 34 H 2.644511 4.386050 5.191174 5.900074 4.125571 35 H 6.310426 4.835703 5.722497 4.811632 6.487974 36 H 5.977263 5.788443 4.312074 6.337264 6.423218 37 H 6.866089 4.695514 5.916393 5.335333 7.509512 38 H 3.744336 5.583943 5.055367 5.570199 3.224897 39 H 4.676445 7.180689 3.364805 7.310548 4.233842 40 H 4.580508 8.491042 2.155722 9.946754 5.813578 41 H 5.645347 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805478 4.890348 8.200913 3.141137 43 H 7.495845 1.076215 9.760846 2.939877 8.430387 44 H 3.125130 8.496506 5.740724 8.695977 1.076922 45 H 9.011414 2.729075 11.279737 2.155586 9.531857 46 H 7.465916 4.019538 8.764760 2.137951 7.245587 47 H 10.812149 5.065277 13.112438 3.397100 10.965720 48 H 9.584001 5.880748 11.042282 3.397311 9.067813 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684654 4.935874 6.782471 6.166431 6.994928 34 H 6.905698 6.393474 8.135130 7.703982 8.492338 35 H 6.155314 4.567257 7.079535 5.745954 6.908926 36 H 7.641654 6.262149 8.679878 7.488437 8.617477 37 H 6.510025 5.477924 7.585307 6.716366 7.679755 38 H 6.878415 5.241778 7.733333 6.315594 7.492527 39 H 8.692005 6.902670 9.568023 7.970180 9.251658 40 H 11.115095 10.188883 12.341807 11.511533 12.528669 41 H 11.112967 9.373986 12.033265 10.441319 11.732308 42 H 9.172724 8.566309 10.323554 9.787239 10.608078 43 H 2.918229 4.306194 4.251121 5.305741 5.287653 44 H 9.810037 8.420376 10.573009 9.292833 10.339628 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310427 3.326627 0.000000 34 H 9.860047 2.569548 1.773748 0.000000 35 H 8.144487 3.051610 4.221813 4.677294 0.000000 36 H 9.885681 2.507716 4.711256 4.520810 1.771418 37 H 8.977989 2.481677 4.887658 4.824468 1.768631 38 H 8.661118 4.021567 2.530844 3.477143 3.441561 39 H 10.395787 4.260713 4.486807 4.652140 3.443779 40 H 13.880477 4.514213 6.118361 4.702369 6.481128 41 H 12.868365 5.748876 6.554733 6.208336 5.498376 42 H 11.904203 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589506 5.146982 5.893665 44 H 11.355666 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867988 6.893404 6.637280 46 H 4.588434 5.533687 4.471895 5.918511 3.687637 47 H 2.665327 8.940389 7.657955 8.959207 8.104046 48 H 2.666965 8.006616 6.670033 8.255212 5.947824 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588939 2.400734 0.000000 40 H 5.012716 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213057 6.990957 4.555219 5.339186 4.216685 43 H 6.831245 5.669368 6.558940 8.232593 9.327577 44 H 7.099285 8.264028 3.743432 4.593961 6.582529 45 H 7.975082 6.751387 7.385581 9.197412 11.158007 46 H 5.407583 4.834069 4.361623 5.890339 9.428255 47 H 9.673622 8.510775 8.750568 10.620948 13.245278 48 H 7.710642 7.101352 6.423462 7.945967 11.846208 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390223 7.451964 0.000000 44 H 5.497806 4.153381 9.283158 0.000000 45 H 11.556145 9.167816 2.260227 10.223815 0.000000 46 H 8.356577 8.027186 4.769051 7.688038 4.279919 47 H 13.081590 11.124404 4.703254 11.485168 2.451354 48 H 10.378816 10.227745 6.322891 9.316646 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466391195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068071929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 811. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000003467 -0.000002094 2 9 0.000000205 -0.000003809 -0.000001369 3 9 0.000000371 -0.000000417 -0.000001583 4 8 -0.000000083 0.000001489 0.000000531 5 7 -0.000000745 -0.000001981 0.000002838 6 7 0.000000352 0.000000235 -0.000001242 7 7 -0.000001051 -0.000000254 0.000003954 8 7 -0.000001345 -0.000002469 0.000004848 9 7 -0.000000230 0.000005682 0.000001775 10 6 0.000000043 -0.000000373 -0.000000221 11 6 0.000000530 -0.000000709 -0.000002096 12 6 -0.000000394 -0.000001986 0.000001232 13 6 0.000000123 -0.000000398 -0.000000581 14 6 0.000000917 0.000001053 -0.000003443 15 6 0.000000391 -0.000001111 -0.000001806 16 6 0.000000247 -0.000002090 -0.000001096 17 6 0.000000133 0.000001319 -0.000000383 18 6 0.000000306 -0.000000559 -0.000001028 19 6 0.000000285 -0.000002154 -0.000001485 20 6 0.000000244 0.000001345 -0.000000704 21 6 -0.000001017 -0.000003234 0.000003468 22 6 0.000000286 -0.000002545 -0.000001494 23 6 0.000000319 -0.000000394 -0.000001266 24 6 0.000000109 0.000000733 -0.000000452 25 6 -0.000001362 -0.000000698 0.000005187 26 6 0.000000093 0.000000075 -0.000000389 27 6 0.000000080 0.000002710 0.000000068 28 6 -0.000000009 0.000001334 0.000000193 29 6 -0.000000028 0.000003982 0.000000643 30 6 -0.000000052 0.000003302 0.000000711 31 6 -0.000000161 0.000004602 0.000001292 32 1 0.000000642 -0.000002026 -0.000002789 33 1 -0.000000504 -0.000001721 0.000001717 34 1 -0.000000297 -0.000003483 0.000000638 35 1 0.000000811 0.000002362 -0.000002810 36 1 0.000000994 0.000001361 -0.000003687 37 1 0.000001263 0.000000761 -0.000004827 38 1 -0.000000420 0.000001501 0.000001881 39 1 0.000000075 0.000002653 0.000000070 40 1 0.000000350 -0.000003511 -0.000001899 41 1 0.000000238 0.000002673 -0.000000520 42 1 -0.000000917 -0.000004706 0.000002861 43 1 0.000000220 -0.000003507 -0.000001372 44 1 -0.000001581 0.000000326 0.000006249 45 1 0.000000149 -0.000001430 -0.000000790 46 1 0.000000120 0.000003216 -0.000000002 47 1 -0.000000032 0.000000815 0.000000250 48 1 -0.000000067 0.000005504 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000020 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 8.69D-11 DEPred=-1.58D-11 R=-5.49D+00 Trust test=-5.49D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00146 0.00231 0.00345 0.00366 0.00631 Eigenvalues --- 0.00762 0.01015 0.01379 0.01456 0.01586 Eigenvalues --- 0.01861 0.01926 0.01938 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02205 0.02220 0.02230 Eigenvalues --- 0.02243 0.02250 0.02255 0.02279 0.02290 Eigenvalues --- 0.02307 0.02316 0.02324 0.02332 0.02479 Eigenvalues --- 0.02517 0.02594 0.02753 0.03157 0.04135 Eigenvalues --- 0.04915 0.05196 0.05516 0.05594 0.05685 Eigenvalues --- 0.05798 0.06071 0.06373 0.06628 0.06902 Eigenvalues --- 0.07905 0.08226 0.08614 0.09264 0.12864 Eigenvalues --- 0.14683 0.15433 0.15758 0.15988 0.15996 Eigenvalues --- 0.16002 0.16004 0.16010 0.16016 0.16029 Eigenvalues --- 0.16076 0.16146 0.16227 0.16958 0.17289 Eigenvalues --- 0.18826 0.19024 0.20691 0.22143 0.22399 Eigenvalues --- 0.22501 0.22834 0.23543 0.23943 0.24410 Eigenvalues --- 0.24738 0.24922 0.24971 0.25106 0.25170 Eigenvalues --- 0.25423 0.25685 0.25996 0.26307 0.27842 Eigenvalues --- 0.28898 0.29630 0.30599 0.31936 0.32815 Eigenvalues --- 0.33091 0.33866 0.34264 0.34574 0.34969 Eigenvalues --- 0.35012 0.35055 0.35321 0.35701 0.35889 Eigenvalues --- 0.35941 0.35978 0.36050 0.36146 0.36193 Eigenvalues --- 0.36212 0.36280 0.36527 0.36635 0.36713 Eigenvalues --- 0.38474 0.40195 0.41876 0.42732 0.42947 Eigenvalues --- 0.44021 0.44533 0.45251 0.46093 0.46587 Eigenvalues --- 0.47243 0.47710 0.48074 0.48330 0.48363 Eigenvalues --- 0.48897 0.49142 0.50666 0.52618 0.53166 Eigenvalues --- 0.54068 0.54416 0.55757 0.57227 0.61958 Eigenvalues --- 0.66051 0.67150 1.28965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.23966390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46443850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27816 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88054 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17793 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00004 0.00004 -3.03713 D90 0.10462 0.00000 0.00000 0.00004 0.00004 0.10466 D91 0.10998 0.00000 0.00000 0.00004 0.00004 0.11003 D92 -3.03141 0.00000 0.00000 0.00004 0.00004 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.534964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589754 2.604819 2 9 0 -3.553208 -0.922560 1.742793 3 9 0 -6.929476 -0.949134 -1.488794 4 8 0 -0.781923 0.296153 -1.225504 5 7 0 -2.162944 1.985913 0.796578 6 7 0 1.557645 -1.052122 0.242969 7 7 0 -1.952295 2.722392 -0.314915 8 7 0 -3.769984 3.465094 0.788639 9 7 0 8.637543 0.813750 -1.740331 10 6 0 -1.499926 -0.193399 -0.121946 11 6 0 -0.867513 -1.557400 0.270768 12 6 0 -1.361996 0.809635 1.042946 13 6 0 -2.968106 -0.399167 -0.485149 14 6 0 -0.773085 -2.484161 -0.937944 15 6 0 0.486260 -1.378422 0.890784 16 6 0 -3.928668 -0.756597 0.453175 17 6 0 -3.409646 -0.235992 -1.795240 18 6 0 2.649076 -0.943744 1.072464 19 6 0 -5.261914 -0.947317 0.151727 20 6 0 -4.738708 -0.418107 -2.151146 21 6 0 -3.256385 2.432423 1.429514 22 6 0 2.388543 -1.197915 2.391560 23 6 0 -5.642530 -0.770696 -1.166573 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940945 3.596728 -0.270656 26 6 0 5.117475 -0.564258 1.250486 27 6 0 4.009593 -0.218037 -0.859893 28 6 0 6.324766 -0.207256 0.682286 29 6 0 5.212668 0.139767 -1.438523 30 6 0 6.379287 0.147891 -0.669324 31 6 0 7.625284 0.515468 -1.260747 32 1 0 -1.527385 -1.994837 1.021256 33 1 0 -0.315912 1.101861 1.117510 34 1 0 -1.683412 0.381073 1.987333 35 1 0 -0.090135 -2.060905 -1.669891 36 1 0 -1.751070 -2.613721 -1.398577 37 1 0 -0.399906 -3.460463 -0.633872 38 1 0 -1.005493 1.237527 -1.313794 39 1 0 -2.679811 0.034292 -2.543600 40 1 0 -5.973247 -1.219398 0.915837 41 1 0 -5.075243 -0.290702 -3.168989 42 1 0 -3.627173 1.983694 2.335866 43 1 0 3.062511 -1.175413 3.230308 44 1 0 -3.059299 4.354085 -1.027071 45 1 0 5.093038 -0.845734 2.293854 46 1 0 3.100931 -0.226594 -1.443241 47 1 0 7.228201 -0.204300 1.274648 48 1 0 5.256807 0.414329 -2.482544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945562 3.359669 6.046260 2.975118 0.000000 6 N 2.557852 5.327952 8.662611 3.073733 4.835176 7 N 5.860545 4.481380 6.295270 2.843516 1.349886 8 N 7.010936 4.495432 5.886807 4.798695 2.184174 9 N 9.332348 12.796926 15.668539 9.447714 11.156182 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549337 2.879531 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165817 6.368744 2.795159 4.992178 15 C 1.744967 4.153435 7.799988 2.981805 4.283212 16 C 5.204052 1.353378 3.579548 3.718635 3.279797 17 C 6.195075 3.606891 3.604398 2.740931 3.634371 18 C 2.534874 6.238438 9.915076 4.311584 5.640438 19 C 6.511871 2.334906 2.339247 4.849051 4.315471 20 C 7.345991 4.101542 2.349503 4.125909 4.593795 21 C 5.787729 3.382627 5.782997 4.211382 1.339997 22 C 1.711771 5.983404 10.096758 5.036591 5.778994 23 C 7.455129 3.585072 1.338617 4.976659 4.853903 24 C 3.973641 7.608428 11.058019 5.101998 6.627936 25 C 6.977631 4.985259 6.169044 4.057944 2.083026 26 C 4.699344 8.692036 12.360454 6.455520 7.727478 27 C 4.960114 8.029090 10.981496 4.832876 6.760289 28 C 6.069808 9.960457 13.451354 7.375508 8.767228 29 C 6.275434 9.385621 12.190976 6.000413 7.924871 30 C 6.751811 10.277092 13.379019 7.184305 8.859848 31 C 8.175440 11.663955 14.630041 8.410141 10.109610 32 H 2.791834 2.402988 6.047845 3.294279 4.037423 33 H 3.250114 3.869023 7.398556 2.521120 2.072697 34 H 3.180982 2.292465 6.432270 3.337995 2.055081 35 H 4.379213 4.993507 6.931480 2.496351 5.172692 36 H 4.822949 3.996990 5.440117 3.071899 5.113216 37 H 3.908809 4.693911 7.047903 3.822057 5.900636 38 H 5.136300 4.527643 6.317095 0.971578 2.520604 39 H 6.388349 4.477896 4.487694 2.325495 3.902917 40 H 6.928407 2.574599 2.601858 5.816535 4.980628 41 H 8.294220 5.180873 2.587425 4.749119 5.421272 42 H 5.646105 2.967073 5.842492 4.860720 2.124471 43 H 2.444569 6.785600 11.052644 6.066255 6.574375 44 H 7.932439 5.979890 6.581458 4.657535 3.120478 45 H 4.431105 8.664129 12.603966 6.942979 7.931541 46 H 4.882442 7.410313 10.056501 3.923930 6.133544 47 H 6.770412 10.815444 14.444072 8.406147 9.655009 48 H 7.094785 9.861902 12.302523 6.169309 8.262882 6 7 8 9 10 6 N 0.000000 7 N 5.184387 0.000000 8 N 7.006185 2.252428 0.000000 9 N 7.585507 10.854465 12.937235 0.000000 10 C 3.196765 2.956977 4.400784 10.315125 0.000000 11 C 2.477391 4.453807 5.823914 10.000647 1.553920 12 C 3.553927 2.418860 3.593681 10.379664 1.543397 13 C 4.630218 3.287094 4.147055 11.736172 1.526371 14 C 2.979529 5.374654 6.881579 10.003997 2.538059 15 C 1.293832 4.921071 6.448697 8.841482 2.524843 16 C 5.498286 4.074233 4.237970 12.852514 2.558660 17 C 5.430869 3.614868 4.528169 12.092963 2.539440 18 C 1.375147 6.044667 7.792480 6.845607 4.382220 19 C 6.820974 4.963678 4.701157 14.137756 3.846536 20 C 6.765931 4.582420 4.965885 13.439135 3.828558 21 C 6.060101 2.197218 1.319437 12.415053 3.519534 22 C 2.308266 6.444897 7.889263 7.756888 4.737822 23 C 7.342242 5.152167 5.027047 14.379157 4.311112 24 C 2.445946 6.802138 8.711612 5.379323 5.490854 25 C 6.489448 1.320549 1.351569 11.998596 4.057551 26 C 3.731688 7.951994 9.769131 4.820246 6.768390 27 C 2.814970 6.669876 8.763843 4.822621 5.558775 28 C 4.861301 8.836685 10.742507 3.501494 7.865926 29 C 4.196095 7.698646 9.833926 3.503585 6.848598 30 C 5.051786 8.727481 10.776697 2.586531 7.905574 31 C 6.444746 9.873963 11.947904 1.159155 9.223276 32 H 3.318411 4.921194 5.907132 10.901389 2.133739 33 H 2.985746 2.712142 4.198052 9.402905 2.148450 34 H 3.949848 3.294605 3.911756 10.982022 2.193796 35 H 2.718796 5.308816 7.079712 9.189177 2.805570 36 H 4.010094 5.448754 6.768450 10.944754 2.747875 37 H 3.225052 6.382738 7.832260 10.058262 3.485085 38 H 3.773019 2.024603 4.126099 9.661763 1.926789 39 H 5.186646 3.566819 4.905374 11.372568 2.703401 40 H 7.562741 5.763724 5.178321 14.988799 4.705344 41 H 7.497761 5.193965 5.610038 13.831175 4.698599 42 H 6.362289 3.221417 2.146823 12.977188 3.912256 43 H 3.347241 7.273911 8.612726 7.729489 5.746111 44 H 7.221928 2.096436 2.142938 12.241684 4.891882 45 H 4.092399 8.317086 9.970059 5.620681 7.051865 46 H 2.430336 5.958585 8.112911 5.641334 4.786942 47 H 5.825665 9.765949 11.604342 3.480340 8.839163 48 H 4.823142 7.873813 10.074262 3.484221 7.182980 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857123 4.479928 17 C 3.532273 3.652602 1.392092 3.569409 4.868054 18 C 3.658645 4.377659 5.854524 4.257441 2.213532 19 C 4.438145 4.369269 2.442874 4.868147 5.811502 20 C 4.706358 4.807469 2.431242 4.633207 6.121750 21 C 4.792504 2.524201 3.430299 5.995368 5.368441 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510346 6.982243 5.285708 3.572123 25 C 5.581872 3.462155 4.001741 6.490155 6.151975 26 C 6.145426 6.626779 8.271415 6.570689 4.715974 27 C 5.182513 5.790584 6.990101 5.292959 4.101858 28 C 7.329469 7.762116 9.367882 7.628167 5.958462 29 C 6.539927 7.059222 8.253752 6.554756 5.483567 30 C 7.503858 7.955955 9.365198 7.626026 6.284213 31 C 8.875242 9.282496 10.661051 8.923821 7.692956 32 H 1.090878 2.809428 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714768 1.085744 2.893506 4.194700 3.000953 35 H 2.150346 4.149350 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421653 2.686497 3.747831 3.732114 39 H 3.706558 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039521 3.415613 5.663728 6.461512 41 H 5.580452 5.721830 3.413911 5.319529 6.971026 42 H 4.941629 2.860260 3.751070 6.231001 5.505671 43 H 4.934560 5.319890 7.125695 5.813686 3.485923 44 H 6.436922 4.441727 4.784914 7.210848 7.007909 45 H 6.334627 6.780300 8.538402 6.894951 4.845077 46 H 4.522987 5.212735 6.146619 4.512198 3.689293 47 H 8.269174 8.652932 10.348890 8.608943 6.854173 48 H 6.998266 7.509586 8.502973 6.866340 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402213 4.188433 6.811788 4.132497 4.810814 22 C 6.622632 7.216203 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874282 7.707614 1.466548 9.219143 9.076527 25 C 4.522274 4.151359 7.325858 5.119927 4.784046 26 C 9.083249 9.060685 2.503737 10.444411 10.427694 27 C 8.064130 7.477988 2.472177 9.355002 8.845346 28 C 10.270696 10.044787 3.768999 11.622407 11.422490 29 C 9.377954 8.637867 3.748474 10.650235 9.992444 30 C 10.408268 9.860946 4.259104 11.721397 11.230581 31 C 11.749446 11.073394 5.686460 13.046635 12.431117 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116699 4.454790 3.602455 5.440110 5.705746 34 H 2.947729 4.203392 4.621967 4.235533 5.205817 35 H 4.576348 3.790142 4.033836 5.595146 4.953748 36 H 3.408787 2.926057 5.315651 4.184061 3.783261 37 H 4.576540 4.561197 4.306013 5.529212 5.512100 38 H 3.955206 2.860595 4.879348 5.003839 4.168834 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338356 4.694716 7.039700 4.004206 5.209360 43 H 7.534220 8.247877 2.209274 8.878387 9.507502 44 H 5.391289 4.667080 8.066014 5.860541 5.182449 45 H 9.207998 9.454528 2.733926 10.574689 10.798339 46 H 7.300175 6.520093 2.654665 8.544035 7.873865 47 H 11.200696 11.071992 4.642849 12.562484 12.449446 48 H 9.714034 8.717954 4.613318 10.928721 10.035591 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763752 8.794371 0.000000 24 C 7.858191 2.533826 9.730165 0.000000 25 C 2.084630 7.647185 5.213025 8.084675 0.000000 26 C 8.895712 3.025003 11.030073 1.398391 9.195968 27 C 8.066025 3.762965 9.672795 1.398285 7.950448 28 C 9.966179 4.404189 12.122373 2.416914 10.061402 29 C 9.230751 4.943138 10.896707 2.417045 8.932855 30 C 10.122765 5.206366 12.067110 2.792794 9.945860 31 C 11.372025 6.610483 13.330341 4.220170 11.050776 32 H 4.770403 4.224608 4.818665 5.677303 5.910396 33 H 3.242549 3.771770 6.090678 4.619515 3.878423 34 H 2.644512 4.386049 5.191176 5.900055 4.125571 35 H 6.310424 4.835699 5.722505 4.811633 6.487972 36 H 5.977260 5.788440 4.312079 6.337267 6.423215 37 H 6.866086 4.695510 5.916394 5.335344 7.509510 38 H 3.744333 5.583951 5.055368 5.570188 3.224894 39 H 4.676441 7.180693 3.364805 7.310546 4.233842 40 H 4.580503 8.491039 2.155722 9.946748 5.813578 41 H 5.645342 9.351516 2.135856 9.737065 5.297894 42 H 1.077179 6.805481 4.890338 8.200893 3.141137 43 H 7.495852 1.076215 9.760846 2.939876 8.430396 44 H 3.125130 8.496513 5.740725 8.695955 1.076922 45 H 9.011452 2.729078 11.279743 2.155585 9.531897 46 H 7.465826 4.019535 8.764742 2.137951 7.245482 47 H 10.812162 5.065279 13.112440 3.397099 10.965734 48 H 9.583910 5.880745 11.042265 3.397311 9.067704 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111781 8.060188 7.485677 8.364496 33 H 5.684658 4.935813 6.782464 6.166371 6.994892 34 H 6.905698 6.393429 8.135121 7.703936 8.492309 35 H 6.155303 4.567278 7.079528 5.745973 6.908931 36 H 7.641646 6.262166 8.679873 7.488454 8.617483 37 H 6.510016 5.477964 7.585305 6.716406 7.679774 38 H 6.878423 5.241735 7.733333 6.315549 7.492504 39 H 8.692009 6.902657 9.568025 7.970166 9.251652 40 H 11.115094 10.188868 12.341803 11.511517 12.528659 41 H 11.112970 9.373978 12.033267 10.441309 11.732304 42 H 9.172730 8.566253 10.323550 9.787178 10.608042 43 H 2.918233 4.306190 4.251124 5.305738 5.287652 44 H 9.810046 8.420302 10.573004 9.292750 10.339582 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310389 3.326630 0.000000 34 H 9.860016 2.569552 1.773748 0.000000 35 H 8.144494 3.051610 4.221808 4.677293 0.000000 36 H 9.885689 2.507717 4.711254 4.520813 1.771418 37 H 8.978011 2.481676 4.887657 4.824469 1.768631 38 H 8.661091 4.021567 2.530842 3.477143 3.441560 39 H 10.395779 4.260710 4.486808 4.652141 3.443783 40 H 13.880465 4.514211 6.118362 4.702371 6.481136 41 H 12.868360 5.748872 6.554734 6.208337 5.498383 42 H 11.904163 4.686791 3.636821 2.543241 6.701903 43 H 6.621748 5.159314 4.589514 5.146982 5.893660 44 H 11.355611 6.844795 4.764700 5.173443 7.097975 45 H 4.571688 6.838855 5.868019 6.893423 6.637258 46 H 4.588434 5.533691 4.471806 5.918448 3.687678 47 H 2.665327 8.940387 7.657963 8.959209 8.104032 48 H 2.666965 8.006619 6.669954 8.255152 5.947855 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400737 0.000000 40 H 5.012726 6.203716 5.973802 4.938234 0.000000 41 H 4.425031 6.191363 4.726531 2.496964 4.284237 42 H 6.213054 6.990954 4.555215 5.339180 4.216675 43 H 6.831243 5.669363 6.558948 8.232598 9.327574 44 H 7.099281 8.264026 3.743430 4.593961 6.582530 45 H 7.975063 6.751357 7.385606 9.197423 11.158011 46 H 5.407614 4.834134 4.361551 5.890317 9.428235 47 H 9.673611 8.510762 8.750578 10.620953 13.245278 48 H 7.710669 7.101409 6.423397 7.945946 11.846187 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390225 7.451970 0.000000 44 H 5.497808 4.153381 9.283167 0.000000 45 H 11.556152 9.167851 2.260237 10.223857 0.000000 46 H 8.356563 8.027104 4.769045 7.687929 4.279918 47 H 13.081595 11.124417 4.703258 11.485184 2.451355 48 H 10.378802 10.227662 6.322887 9.316528 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2474683622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2076364254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000003481 -0.000002103 2 9 0.000000225 -0.000003794 -0.000001369 3 9 0.000000404 -0.000000406 -0.000001588 4 8 -0.000000019 0.000001487 0.000000470 5 7 -0.000001136 -0.000001946 0.000003015 6 7 0.000000263 0.000000199 -0.000001228 7 7 -0.000000879 -0.000000278 0.000003871 8 7 -0.000001212 -0.000002708 0.000005108 9 7 -0.000000347 0.000005619 0.000001841 10 6 0.000000010 -0.000000411 -0.000000153 11 6 0.000000478 -0.000000644 -0.000002148 12 6 -0.000000346 -0.000002020 0.000001299 13 6 0.000000097 -0.000000413 -0.000000537 14 6 0.000000919 0.000001023 -0.000003491 15 6 0.000000567 -0.000001051 -0.000001810 16 6 0.000000158 -0.000002090 -0.000001179 17 6 0.000000190 0.000001330 -0.000000344 18 6 0.000000142 -0.000000589 -0.000001113 19 6 0.000000341 -0.000002140 -0.000001506 20 6 0.000000175 0.000001315 -0.000000711 21 6 -0.000000950 -0.000003290 0.000003437 22 6 0.000000252 -0.000002568 -0.000001305 23 6 0.000000306 -0.000000420 -0.000001168 24 6 0.000000212 0.000000749 -0.000000467 25 6 -0.000001454 -0.000000604 0.000005110 26 6 0.000000201 0.000000118 -0.000000358 27 6 0.000000089 0.000002733 -0.000000103 28 6 -0.000000101 0.000001338 0.000000237 29 6 0.000000017 0.000003933 0.000000711 30 6 -0.000000056 0.000003324 0.000000625 31 6 -0.000000068 0.000004655 0.000001223 32 1 0.000000656 -0.000002048 -0.000002762 33 1 -0.000000471 -0.000001730 0.000001721 34 1 -0.000000318 -0.000003451 0.000000558 35 1 0.000000790 0.000002354 -0.000002782 36 1 0.000000997 0.000001355 -0.000003679 37 1 0.000001260 0.000000761 -0.000004833 38 1 -0.000000438 0.000001542 0.000001872 39 1 0.000000104 0.000002678 0.000000052 40 1 0.000000395 -0.000003507 -0.000001926 41 1 0.000000211 0.000002688 -0.000000557 42 1 -0.000000883 -0.000004593 0.000002705 43 1 0.000000244 -0.000003498 -0.000001357 44 1 -0.000001583 0.000000383 0.000006190 45 1 0.000000145 -0.000001402 -0.000000758 46 1 0.000000122 0.000003185 0.000000007 47 1 -0.000000014 0.000000838 0.000000269 48 1 -0.000000067 0.000005475 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= -3.46D-11 DEPred=-7.53D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00137 0.00241 0.00317 0.00369 0.00633 Eigenvalues --- 0.00762 0.01018 0.01380 0.01454 0.01591 Eigenvalues --- 0.01859 0.01922 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02221 0.02231 Eigenvalues --- 0.02243 0.02249 0.02255 0.02280 0.02291 Eigenvalues --- 0.02307 0.02316 0.02324 0.02332 0.02478 Eigenvalues --- 0.02518 0.02600 0.02759 0.03180 0.04157 Eigenvalues --- 0.04925 0.05217 0.05543 0.05589 0.05684 Eigenvalues --- 0.05799 0.06072 0.06362 0.06744 0.06894 Eigenvalues --- 0.07943 0.08291 0.08596 0.09254 0.13013 Eigenvalues --- 0.14747 0.15496 0.15756 0.15987 0.15996 Eigenvalues --- 0.16003 0.16004 0.16010 0.16017 0.16029 Eigenvalues --- 0.16073 0.16147 0.16225 0.16973 0.17288 Eigenvalues --- 0.18871 0.19010 0.20728 0.22140 0.22441 Eigenvalues --- 0.22683 0.22827 0.23536 0.23973 0.24358 Eigenvalues --- 0.24738 0.24926 0.24968 0.25110 0.25164 Eigenvalues --- 0.25423 0.25671 0.25999 0.26350 0.27834 Eigenvalues --- 0.29018 0.29638 0.30615 0.31920 0.32847 Eigenvalues --- 0.33049 0.33830 0.34256 0.34549 0.34968 Eigenvalues --- 0.35010 0.35060 0.35322 0.35695 0.35887 Eigenvalues --- 0.35941 0.35980 0.36050 0.36149 0.36184 Eigenvalues --- 0.36198 0.36275 0.36532 0.36632 0.36720 Eigenvalues --- 0.38326 0.40125 0.41887 0.42746 0.42950 Eigenvalues --- 0.43995 0.44737 0.45204 0.46090 0.46566 Eigenvalues --- 0.47225 0.47664 0.48043 0.48337 0.48353 Eigenvalues --- 0.48876 0.49142 0.50637 0.52469 0.53189 Eigenvalues --- 0.54102 0.54359 0.55876 0.57167 0.61853 Eigenvalues --- 0.66067 0.66982 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.21445254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37125839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00001 -0.00001 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00003 -0.00003 1.85358 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00003 -0.00003 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 0.00000 -0.00008 -0.00008 -3.03721 D90 0.10466 -0.00000 0.00000 -0.00008 -0.00008 0.10458 D91 0.11003 -0.00000 0.00000 -0.00009 -0.00009 0.10994 D92 -3.03137 -0.00000 0.00000 -0.00009 -0.00009 -3.03146 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.688260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589711 2.604814 2 9 0 -3.553216 -0.922604 1.742776 3 9 0 -6.929465 -0.949147 -1.488832 4 8 0 -0.781926 0.296195 -1.225481 5 7 0 -2.162981 1.985908 0.796618 6 7 0 1.557654 -1.052113 0.242960 7 7 0 -1.952329 2.722409 -0.314861 8 7 0 -3.770030 3.465078 0.788695 9 7 0 8.637579 0.813653 -1.740354 10 6 0 -1.499932 -0.193383 -0.121936 11 6 0 -0.867505 -1.557383 0.270758 12 6 0 -1.362021 0.809634 1.042973 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773072 -2.484127 -0.937965 15 6 0 0.486266 -1.378402 0.890775 16 6 0 -3.928670 -0.756619 0.453158 17 6 0 -3.409641 -0.235961 -1.795242 18 6 0 2.649083 -0.943725 1.072456 19 6 0 -5.261912 -0.947347 0.151699 20 6 0 -4.738699 -0.418083 -2.151160 21 6 0 -3.256428 2.432399 1.429554 22 6 0 2.388545 -1.197877 2.391555 23 6 0 -5.642523 -0.770703 -1.166599 24 6 0 3.943398 -0.573155 0.490916 25 6 0 -2.940985 3.596737 -0.270592 26 6 0 5.117469 -0.564158 1.250504 27 6 0 4.009629 -0.218155 -0.859932 28 6 0 6.324765 -0.207181 0.682300 29 6 0 5.212710 0.139624 -1.438566 30 6 0 6.379311 0.147844 -0.669341 31 6 0 7.625314 0.515394 -1.260769 32 1 0 -1.527372 -1.994836 1.021242 33 1 0 -0.315942 1.101870 1.117552 34 1 0 -1.683442 0.381054 1.987350 35 1 0 -0.090130 -2.060854 -1.669910 36 1 0 -1.751058 -2.613692 -1.398596 37 1 0 -0.399882 -3.460429 -0.633908 38 1 0 -1.005502 1.237569 -1.313755 39 1 0 -2.679805 0.034347 -2.543592 40 1 0 -5.973246 -1.219452 0.915799 41 1 0 -5.075230 -0.290659 -3.169002 42 1 0 -3.627219 1.983651 2.335895 43 1 0 3.062511 -1.175372 3.230305 44 1 0 -3.059339 4.354107 -1.026994 45 1 0 5.093013 -0.845532 2.293899 46 1 0 3.100982 -0.226783 -1.443302 47 1 0 7.228185 -0.204148 1.274684 48 1 0 5.256867 0.414091 -2.482612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531190 4.239820 6.277935 0.000000 5 N 4.945533 3.359675 6.046255 2.975118 0.000000 6 N 2.557852 5.327965 8.662615 3.073742 4.835207 7 N 5.860512 4.481387 6.295270 2.843516 1.349886 8 N 7.010908 4.495445 5.886811 4.798697 2.184174 9 N 9.332349 12.796963 15.668554 9.447747 11.156276 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383654 3.809160 12 C 3.549309 2.879532 6.363943 2.397084 1.444246 13 C 4.968417 2.362205 4.123375 2.410599 2.824839 14 C 3.953270 4.165805 6.368736 2.795163 4.992178 15 C 1.744968 4.153442 7.799991 2.981799 4.283218 16 C 5.204050 1.353378 3.579548 3.718635 3.279799 17 C 6.195068 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238452 9.915080 4.311582 5.640460 19 C 6.511873 2.334905 2.339247 4.849051 4.315471 20 C 7.345988 4.101542 2.349503 4.125909 4.593788 21 C 5.787703 3.382637 5.782995 4.211383 1.339997 22 C 1.711771 5.983412 10.096761 5.036575 5.778987 23 C 7.455130 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608449 11.058025 5.102007 6.627980 25 C 6.977599 4.985270 6.169047 4.057946 2.083026 26 C 4.699343 8.692042 12.360453 6.455507 7.727470 27 C 4.960117 8.029133 10.981514 4.832927 6.760412 28 C 6.069808 9.960470 13.451355 7.375505 8.767242 29 C 6.275438 9.385667 12.190996 6.000465 7.925000 30 C 6.751812 10.277123 13.379031 7.184331 8.859924 31 C 8.175442 11.663990 14.630054 8.410171 10.109696 32 H 2.791836 2.402985 6.047855 3.294280 4.037422 33 H 3.250075 3.869024 7.398554 2.521122 2.072697 34 H 3.180963 2.292464 6.432264 3.337996 2.055081 35 H 4.379225 4.993497 6.931464 2.496353 5.172693 36 H 4.822958 3.996971 5.440106 3.071909 5.113215 37 H 3.908832 4.693901 7.047900 3.822059 5.900636 38 H 5.136271 4.527646 6.317098 0.971578 2.520604 39 H 6.388339 4.477896 4.487694 2.325495 3.902909 40 H 6.928410 2.574598 2.601859 5.816535 4.980629 41 H 8.294217 5.180873 2.587424 4.749119 5.421263 42 H 5.646085 2.967083 5.842489 4.860721 2.124471 43 H 2.444567 6.785609 11.052648 6.066237 6.574366 44 H 7.932405 5.979901 6.581464 4.657538 3.120478 45 H 4.431103 8.664119 12.603959 6.942945 7.931478 46 H 4.882448 7.410372 10.056528 3.924019 6.133722 47 H 6.770410 10.815448 14.444068 8.406132 9.654993 48 H 7.094789 9.861959 12.302549 6.169384 8.263056 6 7 8 9 10 6 N 0.000000 7 N 5.184415 0.000000 8 N 7.006216 2.252428 0.000000 9 N 7.585509 10.854562 12.937345 0.000000 10 C 3.196779 2.956979 4.400787 10.315159 0.000000 11 C 2.477391 4.453809 5.823918 10.000650 1.553921 12 C 3.553959 2.418860 3.593682 10.379736 1.543397 13 C 4.630227 3.287095 4.147060 11.736199 1.526371 14 C 2.979519 5.374656 6.881581 10.003976 2.538059 15 C 1.293832 4.921072 6.448703 8.841484 2.524844 16 C 5.498296 4.074238 4.237980 12.852543 2.558660 17 C 5.430874 3.614864 4.528168 12.092982 2.539440 18 C 1.375147 6.044681 7.792501 6.845609 4.382226 19 C 6.820982 4.963681 4.701167 14.137780 3.846536 20 C 6.765934 4.582417 4.965884 13.439150 3.828558 21 C 6.060134 2.197218 1.319437 12.415155 3.519536 22 C 2.308266 6.444882 7.889256 7.756890 4.737816 23 C 7.342247 5.152167 5.027051 14.379175 4.311111 24 C 2.445947 6.802177 8.711657 5.379324 5.490870 25 C 6.489476 1.320549 1.351569 11.998704 4.057553 26 C 3.731692 7.951976 9.769117 4.820246 6.768386 27 C 2.814967 6.670005 8.763976 4.822622 5.558823 28 C 4.861305 8.836691 10.742518 3.501494 7.865931 29 C 4.196094 7.698784 9.834072 3.503586 6.848647 30 C 5.051788 8.727557 10.776782 2.586531 7.905602 31 C 6.444748 9.874052 11.948004 1.159155 9.223308 32 H 3.318409 4.921195 5.907136 10.901387 2.133739 33 H 2.985786 2.712142 4.198050 9.402990 2.148451 34 H 3.949882 3.294604 3.911755 10.982094 2.193796 35 H 2.718790 5.308818 7.079713 9.189159 2.805568 36 H 4.010088 5.448758 6.768451 10.944736 2.747876 37 H 3.225031 6.382739 7.832263 10.058214 3.485085 38 H 3.773032 2.024604 4.126101 9.661816 1.926789 39 H 5.186649 3.566811 4.905369 11.372585 2.703402 40 H 7.562749 5.763729 5.178333 14.988825 4.705343 41 H 7.497763 5.193959 5.610033 13.831185 4.698599 42 H 6.362323 3.221417 2.146823 12.977287 3.912258 43 H 3.347241 7.273893 8.612715 7.729492 5.746104 44 H 7.221954 2.096436 2.142938 12.241797 4.891886 45 H 4.092407 8.317011 9.969981 5.620679 7.051842 46 H 2.430331 5.958780 8.113104 5.641334 4.787017 47 H 5.825670 9.765922 11.604316 3.480340 8.839157 48 H 4.823139 7.874007 10.074465 3.484222 7.183046 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658646 4.377681 5.854529 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868136 5.811506 20 C 4.706361 4.807465 2.431242 4.633204 6.121752 21 C 4.792507 2.524201 3.430300 5.995368 5.368450 22 C 3.902421 4.462681 6.132464 4.768225 2.429731 23 C 5.048332 5.069750 2.784765 5.167171 6.493392 24 C 4.915482 5.510385 6.982254 5.285698 3.572124 25 C 5.581875 3.462156 4.001745 6.490158 6.151978 26 C 6.145430 6.626777 8.271412 6.570704 4.715976 27 C 5.182513 5.790685 6.990137 5.292916 4.101858 28 C 7.329473 7.762132 9.367885 7.628174 5.958464 29 C 6.539927 7.059323 8.253790 6.554713 5.483567 30 C 7.503861 7.956017 9.365220 7.626008 6.284215 31 C 8.875244 9.282564 10.661076 8.923800 7.692958 32 H 1.090878 2.809424 2.625095 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158545 2.616622 34 H 2.714770 1.085744 2.893503 4.194700 3.000966 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222767 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421652 2.686500 3.747835 3.732108 39 H 3.706562 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039519 3.415613 5.663714 6.461516 41 H 5.580456 5.721826 3.413911 5.319529 6.971027 42 H 4.941633 2.860260 3.751071 6.231000 5.505682 43 H 4.934560 5.319884 7.125691 5.813692 3.485923 44 H 6.436926 4.441727 4.784920 7.210853 7.007911 45 H 6.334635 6.780255 8.538385 6.894991 4.845082 46 H 4.522984 5.212880 6.146673 4.512124 3.689292 47 H 8.269179 8.652924 10.348885 8.608963 6.854176 48 H 6.998264 7.509720 8.503024 6.866278 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402219 4.188428 6.811813 4.132501 4.810809 22 C 6.622636 7.216198 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707620 1.466548 9.219156 9.076531 25 C 4.522283 4.151358 7.325874 5.119935 4.784045 26 C 9.083250 9.060678 2.503737 10.444413 10.427689 27 C 8.064165 7.478015 2.472178 9.355031 8.845366 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377991 8.637895 3.748475 10.650266 9.992466 30 C 10.408291 9.860960 4.259105 11.721417 11.230592 31 C 11.749473 11.073411 5.686461 13.046658 12.431130 32 H 2.760821 3.816957 4.306998 3.974938 4.781517 33 H 4.116698 4.454788 3.602480 5.440109 5.705744 34 H 2.947726 4.203388 4.621996 4.235530 5.205811 35 H 4.576335 3.790132 4.033836 5.595131 4.953736 36 H 3.408770 2.926061 5.315649 4.184043 3.783259 37 H 4.576533 4.561200 4.306003 5.529204 5.512101 38 H 3.955210 2.860596 4.879348 5.003843 4.168836 39 H 3.341527 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338360 4.694711 7.039728 4.004209 5.209355 43 H 7.534223 8.247871 2.209275 8.878392 9.507499 44 H 5.391299 4.667081 8.066027 5.860551 5.182450 45 H 9.207986 9.454511 2.733927 10.574681 10.798325 46 H 7.300226 6.520135 2.654666 8.544076 7.873897 47 H 11.200695 11.071983 4.642849 12.562483 12.449438 48 H 9.714083 8.717994 4.613319 10.928762 10.035623 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858238 2.533826 9.730173 0.000000 25 C 2.084630 7.647172 5.213028 8.084715 0.000000 26 C 8.895705 3.025000 11.030071 1.398391 9.195948 27 C 8.066150 3.762970 9.672818 1.398285 7.950583 28 C 9.966195 4.404187 12.122375 2.416914 10.061408 29 C 9.230885 4.943142 10.896731 2.417045 8.933003 30 C 10.122847 5.206367 12.067124 2.792795 9.945943 31 C 11.372118 6.610485 13.330357 4.220171 11.050873 32 H 4.770405 4.224607 4.818674 5.677301 5.910399 33 H 3.242547 3.771759 6.090676 4.619563 3.878422 34 H 2.644511 4.386056 5.191171 5.900099 4.125571 35 H 6.310424 4.835707 5.722489 4.811628 6.487974 36 H 5.977258 5.788445 4.312068 6.337261 6.423219 37 H 6.866087 4.695518 5.916390 5.335322 7.509513 38 H 3.744334 5.583930 5.055371 5.570204 3.224897 39 H 4.676435 7.180684 3.364805 7.310548 4.233836 40 H 4.580509 8.491047 2.155722 9.946761 5.813588 41 H 5.645335 9.351512 2.135856 9.737066 5.297889 42 H 1.077179 6.805486 4.890336 8.200942 3.141137 43 H 7.495847 1.076215 9.760847 2.939878 8.430378 44 H 3.125130 8.496496 5.740732 8.695993 1.076922 45 H 9.011387 2.729072 11.279733 2.155586 9.531815 46 H 7.466004 4.019542 8.764776 2.137951 7.245683 47 H 10.812146 5.065276 13.112436 3.397100 10.965703 48 H 9.584092 5.880750 11.042298 3.397311 9.067913 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800979 6.111776 8.060190 7.485672 8.364495 33 H 5.684653 4.935937 6.782481 6.166494 6.994967 34 H 6.905705 6.393523 8.135144 7.704032 8.492372 35 H 6.155323 4.567234 7.079539 5.745932 6.908917 36 H 7.641660 6.262130 8.679882 7.488418 8.617469 37 H 6.510034 5.477884 7.585308 6.716326 7.679735 38 H 6.878402 5.241815 7.733328 6.315633 7.492545 39 H 8.691999 6.902681 9.568020 7.970192 9.251663 40 H 11.115098 10.188897 12.341811 11.511548 12.528680 41 H 11.112963 9.373993 12.033262 10.441325 11.732310 42 H 9.172730 8.566371 10.323571 9.787306 10.608123 43 H 2.918226 4.306198 4.251120 5.305745 5.287655 44 H 9.810021 8.420440 10.573006 9.292904 10.339665 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861521 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310470 3.326624 0.000000 34 H 9.860084 2.569547 1.773748 0.000000 35 H 8.144478 3.051610 4.221819 4.677297 0.000000 36 H 9.885672 2.507716 4.711258 4.520808 1.771418 37 H 8.977966 2.481677 4.887661 4.824470 1.768631 38 H 8.661139 4.021567 2.530842 3.477142 3.441562 39 H 10.395793 4.260719 4.486806 4.652137 3.443778 40 H 13.880489 4.514215 6.118360 4.702367 6.481119 41 H 12.868368 5.748883 6.554731 6.208332 5.498372 42 H 11.904254 4.686793 3.636819 2.543240 6.701903 43 H 6.621752 5.159313 4.589499 5.146987 5.893669 44 H 11.355712 6.844799 4.764698 5.173443 7.097977 45 H 4.571688 6.838864 5.867961 6.893391 6.637300 46 H 4.588434 5.533683 4.471986 5.918577 3.687595 47 H 2.665328 8.940390 7.657952 8.959211 8.104056 48 H 2.666965 8.006612 6.670114 8.255274 5.947791 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030791 4.588943 2.400736 0.000000 40 H 5.012705 6.203706 5.973805 4.938234 0.000000 41 H 4.425036 6.191367 4.726533 2.496964 4.284237 42 H 6.213048 6.990955 4.555216 5.339174 4.216679 43 H 6.831247 5.669373 6.558925 8.232588 9.327582 44 H 7.099289 8.264030 3.743433 4.593957 6.582542 45 H 7.975100 6.751417 7.385551 9.197402 11.158005 46 H 5.407552 4.834007 4.361688 5.890359 9.428275 47 H 9.673631 8.510787 8.750553 10.620941 13.245280 48 H 7.710614 7.101297 6.423520 7.945986 11.846228 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.390220 7.451972 0.000000 44 H 5.497805 4.153381 9.283145 0.000000 45 H 11.556139 9.167796 2.260219 10.223768 0.000000 46 H 8.356588 8.027269 4.769056 7.688135 4.279919 47 H 13.081585 11.124407 4.703251 11.485146 2.451353 48 H 10.378827 10.227831 6.322896 9.316750 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458309702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2059990495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3410. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2431 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000003479 -0.000002203 2 9 0.000000193 -0.000003831 -0.000001446 3 9 0.000000471 -0.000000417 -0.000001526 4 8 0.000000071 0.000001485 0.000000490 5 7 -0.000000641 -0.000002097 0.000002908 6 7 0.000000475 0.000000262 -0.000001318 7 7 -0.000001064 -0.000000337 0.000003951 8 7 -0.000001318 -0.000002609 0.000004751 9 7 -0.000000255 0.000005688 0.000001742 10 6 -0.000000034 -0.000000396 -0.000000191 11 6 0.000000490 -0.000000696 -0.000002113 12 6 -0.000000392 -0.000001907 0.000001309 13 6 0.000000150 -0.000000349 -0.000000639 14 6 0.000000919 0.000000996 -0.000003454 15 6 0.000000373 -0.000001106 -0.000001612 16 6 0.000000036 -0.000002149 -0.000000984 17 6 0.000000170 0.000001281 -0.000000378 18 6 0.000000086 -0.000000621 -0.000001111 19 6 0.000000522 -0.000002132 -0.000001360 20 6 0.000000167 0.000001313 -0.000000658 21 6 -0.000000967 -0.000003245 0.000003560 22 6 0.000000363 -0.000002520 -0.000001385 23 6 0.000000178 -0.000000375 -0.000001451 24 6 0.000000233 0.000000755 -0.000000413 25 6 -0.000001497 -0.000000446 0.000005233 26 6 0.000000100 0.000000060 -0.000000363 27 6 0.000000055 0.000002755 -0.000000041 28 6 0.000000000 0.000001301 0.000000319 29 6 -0.000000119 0.000003976 0.000000639 30 6 -0.000000089 0.000003312 0.000000636 31 6 -0.000000062 0.000004605 0.000001345 32 1 0.000000585 -0.000002007 -0.000002777 33 1 -0.000000513 -0.000001710 0.000001715 34 1 -0.000000268 -0.000003506 0.000000569 35 1 0.000000827 0.000002386 -0.000002830 36 1 0.000001015 0.000001369 -0.000003665 37 1 0.000001260 0.000000780 -0.000004821 38 1 -0.000000486 0.000001506 0.000001867 39 1 0.000000083 0.000002661 0.000000079 40 1 0.000000318 -0.000003506 -0.000001930 41 1 0.000000230 0.000002675 -0.000000540 42 1 -0.000000898 -0.000004651 0.000002819 43 1 0.000000237 -0.000003492 -0.000001387 44 1 -0.000001551 0.000000321 0.000006211 45 1 0.000000137 -0.000001446 -0.000000809 46 1 0.000000128 0.000003208 0.000000022 47 1 -0.000000007 0.000000829 0.000000234 48 1 -0.000000050 0.000005505 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000039 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -9.09D-12 DEPred=-2.69D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00151 0.00237 0.00333 0.00368 0.00631 Eigenvalues --- 0.00764 0.01019 0.01386 0.01456 0.01588 Eigenvalues --- 0.01860 0.01922 0.01939 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02204 0.02221 0.02230 Eigenvalues --- 0.02243 0.02249 0.02255 0.02279 0.02292 Eigenvalues --- 0.02306 0.02316 0.02324 0.02332 0.02479 Eigenvalues --- 0.02518 0.02597 0.02762 0.03172 0.04139 Eigenvalues --- 0.04915 0.05198 0.05542 0.05589 0.05684 Eigenvalues --- 0.05799 0.06059 0.06367 0.06679 0.06916 Eigenvalues --- 0.07912 0.08247 0.08609 0.09261 0.12888 Eigenvalues --- 0.14688 0.15393 0.15761 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16029 Eigenvalues --- 0.16072 0.16146 0.16227 0.16960 0.17277 Eigenvalues --- 0.18840 0.19047 0.20698 0.22139 0.22381 Eigenvalues --- 0.22500 0.22803 0.23545 0.23935 0.24368 Eigenvalues --- 0.24728 0.24915 0.24966 0.25100 0.25168 Eigenvalues --- 0.25419 0.25658 0.26014 0.26343 0.27792 Eigenvalues --- 0.28927 0.29643 0.30620 0.31835 0.32838 Eigenvalues --- 0.33022 0.33840 0.34206 0.34528 0.34969 Eigenvalues --- 0.35009 0.35051 0.35307 0.35692 0.35884 Eigenvalues --- 0.35941 0.35972 0.36047 0.36147 0.36161 Eigenvalues --- 0.36196 0.36286 0.36534 0.36604 0.36706 Eigenvalues --- 0.38175 0.40145 0.41883 0.42733 0.42950 Eigenvalues --- 0.43985 0.44667 0.45243 0.46066 0.46592 Eigenvalues --- 0.47234 0.47640 0.48001 0.48322 0.48339 Eigenvalues --- 0.48886 0.49134 0.50576 0.52306 0.53171 Eigenvalues --- 0.54125 0.54314 0.55776 0.57090 0.61780 Eigenvalues --- 0.66039 0.66954 1.28950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.40345829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56205 0.43795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00000 -0.00000 -0.00001 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00001 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00001 0.00000 1.96349 D14 -2.24633 -0.00000 -0.00000 0.00001 0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00001 0.00000 -0.17690 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94665 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00001 0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 0.00000 0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00003 0.00000 0.00004 -3.03718 D90 0.10458 0.00000 0.00003 0.00000 0.00004 0.10461 D91 0.10994 0.00000 0.00004 0.00000 0.00004 0.10998 D92 -3.03146 0.00000 0.00004 0.00000 0.00004 -3.03142 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.441180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589730 2.604816 2 9 0 -3.553212 -0.922582 1.742783 3 9 0 -6.929470 -0.949142 -1.488815 4 8 0 -0.781925 0.296176 -1.225493 5 7 0 -2.162965 1.985910 0.796600 6 7 0 1.557650 -1.052117 0.242963 7 7 0 -1.952319 2.722399 -0.314888 8 7 0 -3.770008 3.465087 0.788677 9 7 0 8.637564 0.813695 -1.740342 10 6 0 -1.499929 -0.193390 -0.121942 11 6 0 -0.867509 -1.557390 0.270762 12 6 0 -1.362009 0.809634 1.042959 13 6 0 -2.968106 -0.399163 -0.485153 14 6 0 -0.773078 -2.484143 -0.937956 15 6 0 0.486263 -1.378410 0.890778 16 6 0 -3.928669 -0.756608 0.453165 17 6 0 -3.409644 -0.235976 -1.795243 18 6 0 2.649079 -0.943733 1.072459 19 6 0 -5.261913 -0.947333 0.151711 20 6 0 -4.738703 -0.418095 -2.151155 21 6 0 -3.256405 2.432412 1.429542 22 6 0 2.388544 -1.197893 2.391557 23 6 0 -5.642526 -0.770700 -1.166588 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940971 3.596732 -0.270619 26 6 0 5.117471 -0.564203 1.250497 27 6 0 4.009614 -0.218103 -0.859915 28 6 0 6.324766 -0.207214 0.682295 29 6 0 5.212692 0.139687 -1.438547 30 6 0 6.379300 0.147865 -0.669333 31 6 0 7.625301 0.515426 -1.260758 32 1 0 -1.527378 -1.994835 1.021248 33 1 0 -0.315928 1.101866 1.117531 34 1 0 -1.683427 0.381062 1.987341 35 1 0 -0.090132 -2.060877 -1.669902 36 1 0 -1.751063 -2.613705 -1.398588 37 1 0 -0.399892 -3.460444 -0.633892 38 1 0 -1.005501 1.237549 -1.313776 39 1 0 -2.679808 0.034320 -2.543597 40 1 0 -5.973246 -1.219426 0.915816 41 1 0 -5.075236 -0.290681 -3.168997 42 1 0 -3.627190 1.983675 2.335890 43 1 0 3.062511 -1.175389 3.230306 44 1 0 -3.059328 4.354095 -1.027027 45 1 0 5.093023 -0.845622 2.293880 46 1 0 3.100960 -0.226700 -1.443275 47 1 0 7.228192 -0.204216 1.274669 48 1 0 5.256842 0.414196 -2.482582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531200 4.239820 6.277935 0.000000 5 N 4.945545 3.359669 6.046257 2.975119 0.000000 6 N 2.557852 5.327959 8.662613 3.073738 4.835193 7 N 5.860528 4.481379 6.295264 2.843516 1.349886 8 N 7.010918 4.495438 5.886814 4.798700 2.184174 9 N 9.332349 12.796946 15.668548 9.447733 11.156235 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549320 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953264 4.165811 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353378 3.579548 3.718636 3.279796 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238445 9.915078 4.311583 5.640450 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593792 21 C 5.787711 3.382633 5.783003 4.211386 1.339997 22 C 1.711771 5.983407 10.096759 5.036583 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058023 5.102003 6.627961 25 C 6.977613 4.985261 6.169043 4.057948 2.083026 26 C 4.699343 8.692038 12.360453 6.455513 7.727474 27 C 4.960116 8.029113 10.981507 4.832905 6.760358 28 C 6.069808 9.960463 13.451355 7.375507 8.767236 29 C 6.275436 9.385646 12.190988 6.000443 7.924944 30 C 6.751812 10.277109 13.379026 7.184320 8.859891 31 C 8.175441 11.663974 14.630049 8.410158 10.109659 32 H 2.791835 2.402986 6.047850 3.294280 4.037421 33 H 3.250093 3.869023 7.398555 2.521121 2.072697 34 H 3.180969 2.292464 6.432268 3.337995 2.055081 35 H 4.379220 4.993501 6.931471 2.496352 5.172693 36 H 4.822954 3.996980 5.440111 3.071906 5.113216 37 H 3.908821 4.693906 7.047902 3.822059 5.900636 38 H 5.136286 4.527643 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749120 5.421269 42 H 5.646089 2.967083 5.842503 4.860724 2.124471 43 H 2.444568 6.785604 11.052646 6.066246 6.574370 44 H 7.932421 5.979891 6.581456 4.657539 3.120478 45 H 4.431103 8.664122 12.603961 6.942960 7.931506 46 H 4.882445 7.410346 10.056517 3.923980 6.133644 47 H 6.770411 10.815445 14.444070 8.406139 9.655000 48 H 7.094787 9.861933 12.302539 6.169351 8.262980 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006202 2.252428 0.000000 9 N 7.585508 10.854524 12.937297 0.000000 10 C 3.196773 2.956977 4.400788 10.315144 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553920 12 C 3.553944 2.418860 3.593681 10.379703 1.543397 13 C 4.630223 3.287090 4.147061 11.736187 1.526371 14 C 2.979524 5.374654 6.881583 10.003986 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074230 4.237977 12.852530 2.558660 17 C 5.430872 3.614862 4.528175 12.092974 2.539440 18 C 1.375147 6.044678 7.792491 6.845608 4.382223 19 C 6.820978 4.963673 4.701165 14.137770 3.846536 20 C 6.765933 4.582414 4.965892 13.439144 3.828558 21 C 6.060119 2.197218 1.319437 12.415108 3.519538 22 C 2.308266 6.444892 7.889256 7.756890 4.737819 23 C 7.342245 5.152161 5.027055 14.379168 4.311112 24 C 2.445947 6.802164 8.711637 5.379324 5.490863 25 C 6.489465 1.320549 1.351569 11.998661 4.057553 26 C 3.731690 7.951989 9.769122 4.820246 6.768388 27 C 2.814968 6.669952 8.763918 4.822622 5.558802 28 C 4.861303 8.836693 10.742512 3.501494 7.865929 29 C 4.196094 7.698727 9.834008 3.503585 6.848626 30 C 5.051787 8.727528 10.776744 2.586531 7.905590 31 C 6.444747 9.874017 11.947960 1.159155 9.223294 32 H 3.318410 4.921192 5.907134 10.901388 2.133739 33 H 2.985767 2.712144 4.198050 9.402951 2.148450 34 H 3.949865 3.294604 3.911755 10.982060 2.193796 35 H 2.718794 5.308817 7.079715 9.189168 2.805569 36 H 4.010091 5.448754 6.768455 10.944745 2.747876 37 H 3.225040 6.382738 7.832264 10.058235 3.485085 38 H 3.773029 2.024604 4.126103 9.661796 1.926789 39 H 5.186647 3.566813 4.905379 11.372578 2.703402 40 H 7.562746 5.763720 5.178328 14.988813 4.705344 41 H 7.497762 5.193959 5.610044 13.831182 4.698599 42 H 6.362306 3.221417 2.146823 12.977238 3.912262 43 H 3.347241 7.273904 8.612717 7.729490 5.746107 44 H 7.221945 2.096436 2.142938 12.241754 4.891884 45 H 4.092403 8.317048 9.970013 5.620680 7.051852 46 H 2.430333 5.958697 8.113020 5.641334 4.786983 47 H 5.825668 9.765939 11.604326 3.480340 8.839160 48 H 4.823141 7.873925 10.074377 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377671 5.854527 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430305 5.995371 5.368445 22 C 3.902421 4.462682 6.132465 4.768223 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915482 5.510367 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490158 6.151977 26 C 6.145428 6.626777 8.271413 6.570697 4.715975 27 C 5.182513 5.790640 6.990122 5.292935 4.101858 28 C 7.329471 7.762124 9.367884 7.628172 5.958463 29 C 6.539927 7.059278 8.253774 6.554732 5.483567 30 C 7.503860 7.955989 9.365210 7.626017 6.284214 31 C 8.875243 9.282533 10.661065 8.923810 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528124 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732112 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751079 6.231005 5.505676 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780274 8.538392 6.894973 4.845079 46 H 4.522986 5.212815 6.146650 4.512157 3.689293 47 H 8.269177 8.652927 10.348887 8.608955 6.854175 48 H 6.998265 7.509660 8.503002 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740383 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188438 6.811800 4.132504 4.810820 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522276 4.151360 7.325869 5.119928 4.784046 26 C 9.083249 9.060681 2.503737 10.444412 10.427692 27 C 8.064149 7.478004 2.472178 9.355018 8.845357 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377975 8.637884 3.748474 10.650253 9.992457 30 C 10.408281 9.860955 4.259105 11.721408 11.230588 31 C 11.749461 11.073405 5.686460 13.046648 12.431125 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602468 5.440109 5.705745 34 H 2.947728 4.203391 4.621981 4.235532 5.205815 35 H 4.576341 3.790135 4.033837 5.595138 4.953741 36 H 3.408778 2.926059 5.315650 4.184052 3.783260 37 H 4.576537 4.561198 4.306007 5.529208 5.512100 38 H 3.955206 2.860593 4.879351 5.003839 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338367 4.694725 7.039711 4.004219 5.209370 43 H 7.534221 8.247874 2.209275 8.878389 9.507500 44 H 5.391290 4.667080 8.066025 5.860541 5.182448 45 H 9.207991 9.454519 2.733927 10.574684 10.798331 46 H 7.300204 6.520117 2.654666 8.544058 7.873884 47 H 11.200695 11.071988 4.642849 12.562483 12.449442 48 H 9.714062 8.717977 4.613319 10.928744 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763758 8.794372 0.000000 24 C 7.858215 2.533826 9.730170 0.000000 25 C 2.084631 7.647179 5.213025 8.084700 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195960 27 C 8.066094 3.762968 9.672808 1.398286 7.950526 28 C 9.966185 4.404188 12.122375 2.416914 10.061408 29 C 9.230825 4.943140 10.896721 2.417045 8.932942 30 C 10.122809 5.206367 12.067118 2.792795 9.945910 31 C 11.372075 6.610484 13.330350 4.220170 11.050834 32 H 4.770405 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619541 3.878423 34 H 2.644511 4.386050 5.191174 5.900077 4.125571 35 H 6.310427 4.835704 5.722496 4.811631 6.487975 36 H 5.977263 5.788443 4.312073 6.337264 6.423218 37 H 6.866089 4.695514 5.916392 5.335331 7.509513 38 H 3.744337 5.583942 5.055367 5.570200 3.224898 39 H 4.676446 7.180688 3.364805 7.310548 4.233842 40 H 4.580509 8.491043 2.155722 9.946755 5.813579 41 H 5.645347 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805478 4.890350 8.200916 3.141137 43 H 7.495844 1.076215 9.760846 2.939877 8.430387 44 H 3.125130 8.496506 5.740725 8.695980 1.076922 45 H 9.011412 2.729074 11.279737 2.155586 9.531853 46 H 7.465925 4.019539 8.764761 2.137951 7.245598 47 H 10.812149 5.065277 13.112438 3.397100 10.965720 48 H 9.584011 5.880748 11.042284 3.397311 9.067825 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684654 4.935881 6.782473 6.166438 6.994933 34 H 6.905700 6.393479 8.135132 7.703988 8.492342 35 H 6.155315 4.567255 7.079535 5.745951 6.908925 36 H 7.641654 6.262147 8.679878 7.488435 8.617476 37 H 6.510026 5.477920 7.585307 6.716362 7.679752 38 H 6.878415 5.241783 7.733334 6.315599 7.492530 39 H 8.692004 6.902671 9.568023 7.970182 9.251659 40 H 11.115096 10.188884 12.341807 11.511535 12.528671 41 H 11.112967 9.373987 12.033265 10.441319 11.732308 42 H 9.172724 8.566316 10.323556 9.787246 10.608083 43 H 2.918229 4.306194 4.251121 5.305742 5.287654 44 H 9.810037 8.420384 10.573011 9.292842 10.339634 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310433 3.326626 0.000000 34 H 9.860052 2.569548 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677294 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977986 2.481677 4.887658 4.824468 1.768631 38 H 8.661121 4.021567 2.530844 3.477143 3.441561 39 H 10.395788 4.260714 4.486807 4.652139 3.443779 40 H 13.880479 4.514213 6.118361 4.702369 6.481127 41 H 12.868366 5.748877 6.554733 6.208335 5.498376 42 H 11.904209 4.686794 3.636818 2.543240 6.701907 43 H 6.621750 5.159313 4.589506 5.146983 5.893665 44 H 11.355674 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838859 5.867986 6.893403 6.637282 46 H 4.588434 5.533687 4.471905 5.918518 3.687633 47 H 2.665328 8.940389 7.657956 8.959208 8.104046 48 H 2.666965 8.006615 6.670042 8.255219 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030784 4.588939 2.400734 0.000000 40 H 5.012715 6.203711 5.973801 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213058 6.990958 4.555219 5.339187 4.216687 43 H 6.831245 5.669368 6.558938 8.232593 9.327578 44 H 7.099286 8.264029 3.743433 4.593961 6.582530 45 H 7.975083 6.751390 7.385579 9.197412 11.158007 46 H 5.407580 4.834063 4.361630 5.890341 9.428257 47 H 9.673623 8.510775 8.750568 10.620947 13.245279 48 H 7.710639 7.101346 6.423469 7.945969 11.846210 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.390223 7.451964 0.000000 44 H 5.497806 4.153381 9.283157 0.000000 45 H 11.556145 9.167814 2.260226 10.223811 0.000000 46 H 8.356578 8.027194 4.769051 7.688049 4.279919 47 H 13.081590 11.124405 4.703254 11.485168 2.451354 48 H 10.378817 10.227754 6.322892 9.316659 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464929955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066610712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000003462 -0.000002113 2 9 0.000000212 -0.000003817 -0.000001329 3 9 0.000000376 -0.000000418 -0.000001573 4 8 -0.000000098 0.000001497 0.000000543 5 7 -0.000000687 -0.000001894 0.000002718 6 7 0.000000356 0.000000216 -0.000001312 7 7 -0.000001108 -0.000000221 0.000004047 8 7 -0.000001466 -0.000002390 0.000004867 9 7 -0.000000150 0.000005684 0.000001736 10 6 0.000000025 -0.000000371 -0.000000189 11 6 0.000000518 -0.000000706 -0.000002141 12 6 -0.000000402 -0.000001980 0.000001252 13 6 0.000000144 -0.000000390 -0.000000626 14 6 0.000000929 0.000001064 -0.000003444 15 6 0.000000334 -0.000001114 -0.000001757 16 6 0.000000249 -0.000002084 -0.000001156 17 6 0.000000143 0.000001319 -0.000000346 18 6 0.000000313 -0.000000563 -0.000000995 19 6 0.000000277 -0.000002168 -0.000001469 20 6 0.000000253 0.000001348 -0.000000690 21 6 -0.000000998 -0.000003324 0.000003521 22 6 0.000000270 -0.000002539 -0.000001446 23 6 0.000000310 -0.000000397 -0.000001292 24 6 0.000000155 0.000000746 -0.000000454 25 6 -0.000001197 -0.000000820 0.000005124 26 6 0.000000117 0.000000109 -0.000000396 27 6 0.000000116 0.000002696 0.000000055 28 6 0.000000024 0.000001407 0.000000023 29 6 0.000000156 0.000003969 0.000000701 30 6 0.000000061 0.000003331 0.000000661 31 6 -0.000000557 0.000004500 0.000001484 32 1 0.000000640 -0.000002029 -0.000002783 33 1 -0.000000528 -0.000001725 0.000001718 34 1 -0.000000281 -0.000003475 0.000000618 35 1 0.000000803 0.000002355 -0.000002803 36 1 0.000001002 0.000001361 -0.000003683 37 1 0.000001266 0.000000759 -0.000004828 38 1 -0.000000419 0.000001492 0.000001878 39 1 0.000000063 0.000002660 0.000000077 40 1 0.000000346 -0.000003519 -0.000001901 41 1 0.000000237 0.000002679 -0.000000521 42 1 -0.000000934 -0.000004717 0.000002870 43 1 0.000000208 -0.000003503 -0.000001390 44 1 -0.000001596 0.000000349 0.000006250 45 1 0.000000140 -0.000001399 -0.000000786 46 1 0.000000110 0.000003189 -0.000000016 47 1 -0.000000082 0.000000841 0.000000242 48 1 -0.000000078 0.000005455 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000042 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -1.59D-11 DEPred=-1.44D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00120 0.00241 0.00330 0.00377 0.00632 Eigenvalues --- 0.00765 0.01020 0.01384 0.01453 0.01592 Eigenvalues --- 0.01860 0.01924 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02223 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02296 Eigenvalues --- 0.02305 0.02316 0.02325 0.02332 0.02479 Eigenvalues --- 0.02520 0.02606 0.02767 0.03192 0.04150 Eigenvalues --- 0.04925 0.05224 0.05547 0.05587 0.05684 Eigenvalues --- 0.05800 0.06070 0.06347 0.06695 0.06921 Eigenvalues --- 0.07957 0.08307 0.08614 0.09275 0.12969 Eigenvalues --- 0.14922 0.15439 0.15756 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16018 0.16029 Eigenvalues --- 0.16069 0.16148 0.16224 0.16970 0.17287 Eigenvalues --- 0.18902 0.19094 0.20923 0.22136 0.22445 Eigenvalues --- 0.22576 0.22852 0.23577 0.23980 0.24360 Eigenvalues --- 0.24743 0.24930 0.24980 0.25096 0.25177 Eigenvalues --- 0.25412 0.25687 0.26012 0.26378 0.27841 Eigenvalues --- 0.29040 0.29655 0.30626 0.31788 0.32875 Eigenvalues --- 0.33040 0.33868 0.34217 0.34502 0.34970 Eigenvalues --- 0.35007 0.35052 0.35318 0.35715 0.35888 Eigenvalues --- 0.35941 0.35979 0.36051 0.36148 0.36181 Eigenvalues --- 0.36207 0.36281 0.36527 0.36620 0.36712 Eigenvalues --- 0.38156 0.40175 0.41898 0.42822 0.42949 Eigenvalues --- 0.44010 0.44892 0.45196 0.46077 0.46512 Eigenvalues --- 0.47254 0.47757 0.48034 0.48326 0.48332 Eigenvalues --- 0.48896 0.49126 0.50532 0.52243 0.53155 Eigenvalues --- 0.54069 0.54290 0.55760 0.57073 0.61730 Eigenvalues --- 0.66038 0.66931 1.28948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.95290065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46587 0.53413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11425 0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17690 -0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 -0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 -0.00000 -0.00001 1.85359 D64 -1.27818 -0.00000 -0.00001 -0.00000 -0.00001 -1.27819 D65 -2.27089 -0.00000 -0.00001 -0.00000 -0.00001 -2.27090 D66 0.88052 -0.00000 -0.00001 -0.00000 -0.00001 0.88051 D67 -0.17795 -0.00000 -0.00001 -0.00000 -0.00001 -0.17796 D68 2.97346 -0.00000 -0.00001 -0.00000 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03718 -0.00000 -0.00002 0.00000 -0.00002 -3.03720 D90 0.10461 -0.00000 -0.00002 0.00000 -0.00002 0.10460 D91 0.10998 -0.00000 -0.00002 0.00000 -0.00002 0.10996 D92 -3.03142 -0.00000 -0.00002 0.00000 -0.00002 -3.03144 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.216288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589717 2.604815 2 9 0 -3.553214 -0.922596 1.742779 3 9 0 -6.929467 -0.949146 -1.488825 4 8 0 -0.781925 0.296188 -1.225486 5 7 0 -2.162974 1.985909 0.796610 6 7 0 1.557652 -1.052114 0.242961 7 7 0 -1.952325 2.722405 -0.314872 8 7 0 -3.770022 3.465081 0.788686 9 7 0 8.637572 0.813670 -1.740350 10 6 0 -1.499931 -0.193385 -0.121938 11 6 0 -0.867507 -1.557386 0.270760 12 6 0 -1.362017 0.809634 1.042967 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773074 -2.484134 -0.937961 15 6 0 0.486265 -1.378404 0.890777 16 6 0 -3.928670 -0.756615 0.453161 17 6 0 -3.409642 -0.235967 -1.795242 18 6 0 2.649082 -0.943728 1.072458 19 6 0 -5.261912 -0.947342 0.151703 20 6 0 -4.738701 -0.418088 -2.151158 21 6 0 -3.256419 2.432405 1.429549 22 6 0 2.388545 -1.197882 2.391557 23 6 0 -5.642524 -0.770702 -1.166595 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940980 3.596735 -0.270604 26 6 0 5.117470 -0.564179 1.250500 27 6 0 4.009623 -0.218131 -0.859925 28 6 0 6.324766 -0.207197 0.682297 29 6 0 5.212702 0.139652 -1.438558 30 6 0 6.379306 0.147852 -0.669338 31 6 0 7.625309 0.515407 -1.260764 32 1 0 -1.527375 -1.994835 1.021245 33 1 0 -0.315936 1.101869 1.117543 34 1 0 -1.683437 0.381057 1.987346 35 1 0 -0.090131 -2.060864 -1.669906 36 1 0 -1.751060 -2.613698 -1.398592 37 1 0 -0.399886 -3.460435 -0.633900 38 1 0 -1.005502 1.237561 -1.313764 39 1 0 -2.679806 0.034337 -2.543594 40 1 0 -5.973246 -1.219443 0.915805 41 1 0 -5.075233 -0.290668 -3.169000 42 1 0 -3.627207 1.983662 2.335894 43 1 0 3.062511 -1.175377 3.230306 44 1 0 -3.059336 4.354101 -1.027009 45 1 0 5.093018 -0.845574 2.293890 46 1 0 3.100972 -0.226745 -1.443289 47 1 0 7.228189 -0.204181 1.274677 48 1 0 5.256856 0.414138 -2.482599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531194 4.239820 6.277936 0.000000 5 N 4.945537 3.359674 6.046256 2.975118 0.000000 6 N 2.557851 5.327963 8.662614 3.073740 4.835202 7 N 5.860518 4.481384 6.295267 2.843516 1.349886 8 N 7.010912 4.495443 5.886812 4.798698 2.184174 9 N 9.332349 12.796956 15.668551 9.447740 11.156259 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549313 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165807 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981800 4.283216 16 C 5.204050 1.353378 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238450 9.915079 4.311582 5.640456 19 C 6.511872 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593790 21 C 5.787706 3.382637 5.782999 4.211384 1.339997 22 C 1.711771 5.983410 10.096760 5.036578 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608445 11.058024 5.102005 6.627972 25 C 6.977604 4.985267 6.169045 4.057946 2.083026 26 C 4.699343 8.692041 12.360453 6.455509 7.727473 27 C 4.960117 8.029124 10.981511 4.832917 6.760388 28 C 6.069808 9.960468 13.451355 7.375506 8.767241 29 C 6.275437 9.385658 12.190992 6.000455 7.924976 30 C 6.751812 10.277117 13.379029 7.184326 8.859910 31 C 8.175441 11.663983 14.630052 8.410165 10.109681 32 H 2.791836 2.402984 6.047852 3.294280 4.037421 33 H 3.250082 3.869024 7.398554 2.521121 2.072697 34 H 3.180965 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993498 6.931467 2.496353 5.172693 36 H 4.822956 3.996973 5.440108 3.071908 5.113215 37 H 3.908828 4.693902 7.047901 3.822059 5.900636 38 H 5.136277 4.527645 6.317096 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902911 40 H 6.928409 2.574598 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421265 42 H 5.646087 2.967086 5.842496 4.860723 2.124471 43 H 2.444568 6.785607 11.052647 6.066240 6.574367 44 H 7.932411 5.979898 6.581460 4.657538 3.120478 45 H 4.431103 8.664121 12.603960 6.942952 7.931492 46 H 4.882447 7.410360 10.056522 3.924001 6.133687 47 H 6.770410 10.815447 14.444069 8.406135 9.654998 48 H 7.094788 9.861948 12.302544 6.169369 8.263023 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006210 2.252428 0.000000 9 N 7.585508 10.854547 12.937325 0.000000 10 C 3.196777 2.956977 4.400787 10.315153 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553953 2.418860 3.593681 10.379723 1.543397 13 C 4.630225 3.287093 4.147060 11.736194 1.526371 14 C 2.979521 5.374655 6.881582 10.003979 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498294 4.074235 4.237979 12.852538 2.558660 17 C 5.430873 3.614862 4.528170 12.092978 2.539440 18 C 1.375147 6.044680 7.792497 6.845608 4.382225 19 C 6.820980 4.963678 4.701166 14.137775 3.846536 20 C 6.765934 4.582415 4.965886 13.439147 3.828558 21 C 6.060128 2.197218 1.319437 12.415135 3.519537 22 C 2.308266 6.444886 7.889256 7.756890 4.737817 23 C 7.342246 5.152164 5.027052 14.379172 4.311112 24 C 2.445947 6.802172 8.711649 5.379324 5.490867 25 C 6.489471 1.320549 1.351569 11.998686 4.057553 26 C 3.731691 7.951983 9.769121 4.820246 6.768388 27 C 2.814968 6.669982 8.763951 4.822622 5.558814 28 C 4.861304 8.836694 10.742518 3.501494 7.865931 29 C 4.196094 7.698760 9.834044 3.503585 6.848638 30 C 5.051787 8.727546 10.776767 2.586531 7.905597 31 C 6.444747 9.874038 11.947986 1.159155 9.223302 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985778 2.712143 4.198050 9.402974 2.148451 34 H 3.949875 3.294604 3.911755 10.982080 2.193795 35 H 2.718791 5.308817 7.079713 9.189162 2.805569 36 H 4.010089 5.448756 6.768452 10.944739 2.747876 37 H 3.225035 6.382738 7.832263 10.058222 3.485085 38 H 3.773031 2.024604 4.126102 9.661808 1.926789 39 H 5.186648 3.566811 4.905372 11.372581 2.703402 40 H 7.562747 5.763726 5.178332 14.988820 4.705344 41 H 7.497763 5.193958 5.610037 13.831183 4.698599 42 H 6.362316 3.221417 2.146823 12.977267 3.912260 43 H 3.347241 7.273897 8.612716 7.729491 5.746105 44 H 7.221951 2.096436 2.142938 12.241779 4.891884 45 H 4.092405 8.317029 9.969998 5.620680 7.051847 46 H 2.430332 5.958743 8.113067 5.641334 4.787002 47 H 5.825669 9.765931 11.604323 3.480340 8.839158 48 H 4.823140 7.873971 10.074427 3.484222 7.183033 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377677 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868138 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430302 5.995370 5.368447 22 C 3.902421 4.462681 6.132464 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510378 6.982252 5.285700 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626778 8.271413 6.570700 4.715976 27 C 5.182513 5.790665 6.990130 5.292924 4.101858 28 C 7.329472 7.762130 9.367885 7.628172 5.958463 29 C 6.539927 7.059304 8.253783 6.554721 5.483567 30 C 7.503860 7.956006 9.365216 7.626012 6.284215 31 C 8.875243 9.282551 10.661071 8.923804 7.692957 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714769 1.085744 2.893504 4.194699 3.000962 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421653 2.686498 3.747834 3.732110 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663716 6.461515 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751075 6.231003 5.505680 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007910 45 H 6.334633 6.780265 8.538389 6.894982 4.845081 46 H 4.522985 5.212851 6.146663 4.512139 3.689292 47 H 8.269178 8.652927 10.348886 8.608958 6.854175 48 H 6.998265 7.509694 8.503014 6.866290 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188432 6.811808 4.132503 4.810814 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874294 7.707619 1.466548 9.219153 9.076531 25 C 4.522280 4.151358 7.325872 5.119932 4.784045 26 C 9.083250 9.060680 2.503737 10.444413 10.427691 27 C 8.064158 7.478010 2.472178 9.355025 8.845362 28 C 10.270702 10.044787 3.769000 11.622412 11.422488 29 C 9.377984 8.637890 3.748475 10.650260 9.992462 30 C 10.408287 9.860958 4.259105 11.721413 11.230590 31 C 11.749468 11.073408 5.686460 13.046653 12.431128 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454789 3.602475 5.440109 5.705745 34 H 2.947727 4.203389 4.621990 4.235530 5.205813 35 H 4.576337 3.790134 4.033836 5.595133 4.953738 36 H 3.408773 2.926061 5.315649 4.184046 3.783260 37 H 4.576534 4.561200 4.306004 5.529205 5.512101 38 H 3.955208 2.860594 4.879350 5.003841 4.168834 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694718 7.039722 4.004215 5.209362 43 H 7.534223 8.247872 2.209275 8.878391 9.507500 44 H 5.391295 4.667079 8.066026 5.860547 5.182448 45 H 9.207988 9.454515 2.733927 10.574682 10.798328 46 H 7.300216 6.520127 2.654666 8.544068 7.873891 47 H 11.200695 11.071986 4.642849 12.562484 12.449440 48 H 9.714074 8.717986 4.613319 10.928754 10.035617 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763754 8.794373 0.000000 24 C 7.858229 2.533826 9.730172 0.000000 25 C 2.084631 7.647175 5.213027 8.084710 0.000000 26 C 8.895707 3.025000 11.030072 1.398391 9.195955 27 C 8.066126 3.762969 9.672813 1.398286 7.950558 28 C 9.966192 4.404187 12.122375 2.416914 10.061410 29 C 9.230860 4.943141 10.896727 2.417045 8.932977 30 C 10.122831 5.206367 12.067121 2.792795 9.945930 31 C 11.372100 6.610484 13.330354 4.220170 11.050858 32 H 4.770404 4.224608 4.818672 5.677302 5.910398 33 H 3.242547 3.771761 6.090677 4.619554 3.878423 34 H 2.644511 4.386054 5.191172 5.900090 4.125571 35 H 6.310425 4.835705 5.722492 4.811629 6.487974 36 H 5.977260 5.788444 4.312070 6.337262 6.423219 37 H 6.866088 4.695517 5.916391 5.335325 7.509513 38 H 3.744335 5.583935 5.055369 5.570203 3.224897 39 H 4.676439 7.180686 3.364805 7.310548 4.233837 40 H 4.580510 8.491045 2.155722 9.946759 5.813585 41 H 5.645340 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805482 4.890343 8.200932 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430381 44 H 3.125130 8.496500 5.740728 8.695988 1.076922 45 H 9.011400 2.729073 11.279735 2.155586 9.531834 46 H 7.465969 4.019540 8.764769 2.137951 7.245645 47 H 10.812149 5.065276 13.112437 3.397100 10.965712 48 H 9.584057 5.880749 11.042291 3.397311 9.067875 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800978 6.111777 8.060189 7.485673 8.364495 33 H 5.684655 4.935913 6.782479 6.166471 6.994953 34 H 6.905704 6.393504 8.135140 7.704014 8.492360 35 H 6.155318 4.567243 7.079537 5.745940 6.908920 36 H 7.641657 6.262137 8.679879 7.488425 8.617472 37 H 6.510029 5.477899 7.585306 6.716341 7.679741 38 H 6.878409 5.241801 7.733331 6.315619 7.492539 39 H 8.692002 6.902676 9.568021 7.970187 9.251661 40 H 11.115097 10.188892 12.341810 11.511543 12.528676 41 H 11.112965 9.373990 12.033264 10.441322 11.732309 42 H 9.172729 8.566348 10.323566 9.787280 10.608107 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810030 8.420415 10.573010 9.292877 10.339653 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310455 3.326624 0.000000 34 H 9.860071 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677295 0.000000 36 H 9.885675 2.507716 4.711258 4.520808 1.771418 37 H 8.977974 2.481677 4.887659 4.824468 1.768631 38 H 8.661132 4.021567 2.530843 3.477142 3.441561 39 H 10.395791 4.260718 4.486806 4.652138 3.443779 40 H 13.880484 4.514213 6.118361 4.702368 6.481122 41 H 12.868367 5.748881 6.554732 6.208333 5.498374 42 H 11.904236 4.686794 3.636819 2.543240 6.701905 43 H 6.621750 5.159313 4.589502 5.146986 5.893667 44 H 11.355696 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838861 5.867973 6.893398 6.637291 46 H 4.588434 5.533685 4.471951 5.918551 3.687612 47 H 2.665328 8.940390 7.657956 8.959212 8.104051 48 H 2.666965 8.006613 6.670083 8.255250 5.947804 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030790 4.588943 2.400734 0.000000 40 H 5.012708 6.203707 5.973804 4.938234 0.000000 41 H 4.425035 6.191367 4.726531 2.496964 4.284237 42 H 6.213053 6.990956 4.555217 5.339180 4.216685 43 H 6.831246 5.669371 6.558931 8.232590 9.327581 44 H 7.099287 8.264029 3.743432 4.593957 6.582537 45 H 7.975091 6.751403 7.385564 9.197406 11.158006 46 H 5.407564 4.834032 4.361662 5.890350 9.428267 47 H 9.673626 8.510780 8.750560 10.620944 13.245280 48 H 7.710625 7.101318 6.423498 7.945978 11.846220 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390222 7.451969 0.000000 44 H 5.497804 4.153381 9.283150 0.000000 45 H 11.556142 9.167806 2.260222 10.223789 0.000000 46 H 8.356583 8.027236 4.769054 7.688097 4.279919 47 H 13.081587 11.124408 4.703252 11.485158 2.451354 48 H 10.378822 10.227798 6.322894 9.316710 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461276892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062957660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000372 -0.000003489 -0.000002116 2 9 0.000000195 -0.000003794 -0.000001408 3 9 0.000000403 -0.000000413 -0.000001560 4 8 -0.000000051 0.000001445 0.000000528 5 7 -0.000000800 -0.000001991 0.000003005 6 7 0.000000367 0.000000226 -0.000001262 7 7 -0.000000967 -0.000000295 0.000003905 8 7 -0.000001243 -0.000002546 0.000004871 9 7 -0.000000260 0.000005673 0.000001781 10 6 0.000000032 -0.000000400 -0.000000206 11 6 0.000000539 -0.000000706 -0.000002106 12 6 -0.000000403 -0.000001973 0.000001239 13 6 0.000000144 -0.000000376 -0.000000590 14 6 0.000000929 0.000001053 -0.000003443 15 6 0.000000433 -0.000001097 -0.000001754 16 6 0.000000177 -0.000002128 -0.000001039 17 6 0.000000139 0.000001312 -0.000000376 18 6 0.000000188 -0.000000588 -0.000001120 19 6 0.000000353 -0.000002142 -0.000001459 20 6 0.000000206 0.000001333 -0.000000690 21 6 -0.000001039 -0.000003201 0.000003427 22 6 0.000000295 -0.000002532 -0.000001433 23 6 0.000000285 -0.000000397 -0.000001301 24 6 0.000000119 0.000000743 -0.000000464 25 6 -0.000001542 -0.000000605 0.000005222 26 6 0.000000119 0.000000077 -0.000000371 27 6 0.000000082 0.000002714 0.000000045 28 6 0.000000020 0.000001325 0.000000240 29 6 -0.000000084 0.000003986 0.000000610 30 6 -0.000000107 0.000003292 0.000000732 31 6 -0.000000048 0.000004630 0.000001259 32 1 0.000000625 -0.000002021 -0.000002792 33 1 -0.000000494 -0.000001715 0.000001714 34 1 -0.000000284 -0.000003476 0.000000607 35 1 0.000000812 0.000002365 -0.000002811 36 1 0.000000989 0.000001361 -0.000003685 37 1 0.000001268 0.000000762 -0.000004826 38 1 -0.000000449 0.000001519 0.000001870 39 1 0.000000096 0.000002660 0.000000052 40 1 0.000000350 -0.000003506 -0.000001919 41 1 0.000000241 0.000002673 -0.000000531 42 1 -0.000000872 -0.000004680 0.000002786 43 1 0.000000232 -0.000003502 -0.000001349 44 1 -0.000001561 0.000000322 0.000006234 45 1 0.000000148 -0.000001436 -0.000000788 46 1 0.000000121 0.000003216 0.000000005 47 1 -0.000000024 0.000000820 0.000000238 48 1 -0.000000053 0.000005503 0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000023 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= -3.64D-12 DEPred=-1.22D-11 R= 2.99D-01 Trust test= 2.99D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00149 0.00232 0.00340 0.00376 0.00632 Eigenvalues --- 0.00761 0.01022 0.01398 0.01457 0.01585 Eigenvalues --- 0.01861 0.01920 0.01940 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02202 0.02220 0.02230 Eigenvalues --- 0.02243 0.02250 0.02255 0.02278 0.02292 Eigenvalues --- 0.02307 0.02316 0.02325 0.02332 0.02479 Eigenvalues --- 0.02519 0.02601 0.02762 0.03159 0.04143 Eigenvalues --- 0.04906 0.05165 0.05537 0.05590 0.05683 Eigenvalues --- 0.05798 0.06071 0.06359 0.06672 0.06910 Eigenvalues --- 0.07902 0.08280 0.08626 0.09266 0.12856 Eigenvalues --- 0.14628 0.15385 0.15780 0.15988 0.15996 Eigenvalues --- 0.16003 0.16004 0.16010 0.16015 0.16029 Eigenvalues --- 0.16068 0.16145 0.16232 0.16956 0.17272 Eigenvalues --- 0.18755 0.19093 0.20827 0.22135 0.22361 Eigenvalues --- 0.22479 0.22785 0.23553 0.23939 0.24360 Eigenvalues --- 0.24739 0.24921 0.24971 0.25093 0.25177 Eigenvalues --- 0.25413 0.25624 0.26003 0.26327 0.27691 Eigenvalues --- 0.28903 0.29657 0.30638 0.31798 0.32882 Eigenvalues --- 0.32997 0.33899 0.34211 0.34497 0.34969 Eigenvalues --- 0.35007 0.35045 0.35301 0.35689 0.35880 Eigenvalues --- 0.35941 0.35966 0.36049 0.36144 0.36161 Eigenvalues --- 0.36200 0.36292 0.36531 0.36603 0.36703 Eigenvalues --- 0.38163 0.40172 0.41922 0.42835 0.42960 Eigenvalues --- 0.43946 0.44618 0.45218 0.46098 0.46596 Eigenvalues --- 0.47261 0.47756 0.47943 0.48317 0.48329 Eigenvalues --- 0.48881 0.49124 0.50512 0.52111 0.53175 Eigenvalues --- 0.54105 0.54278 0.55756 0.57052 0.61712 Eigenvalues --- 0.66012 0.66840 1.28916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.10280898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49075569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00005 0.00005 -3.03715 D90 0.10460 0.00000 0.00000 0.00005 0.00005 0.10464 D91 0.10996 0.00000 0.00000 0.00005 0.00005 0.11001 D92 -3.03144 0.00000 0.00000 0.00005 0.00005 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.020856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589744 2.604817 2 9 0 -3.553209 -0.922569 1.742789 3 9 0 -6.929474 -0.949137 -1.488801 4 8 0 -0.781924 0.296162 -1.225501 5 7 0 -2.162952 1.985912 0.796587 6 7 0 1.557647 -1.052120 0.242966 7 7 0 -1.952306 2.722395 -0.314905 8 7 0 -3.769994 3.465090 0.788654 9 7 0 8.637552 0.813728 -1.740334 10 6 0 -1.499927 -0.193395 -0.121945 11 6 0 -0.867511 -1.557396 0.270765 12 6 0 -1.362000 0.809635 1.042950 13 6 0 -2.968106 -0.399166 -0.485151 14 6 0 -0.773082 -2.484154 -0.937949 15 6 0 0.486261 -1.378417 0.890781 16 6 0 -3.928668 -0.756601 0.453171 17 6 0 -3.409646 -0.235986 -1.795241 18 6 0 2.649077 -0.943740 1.072462 19 6 0 -5.261913 -0.947323 0.151721 20 6 0 -4.738707 -0.418102 -2.151149 21 6 0 -3.256393 2.432419 1.429525 22 6 0 2.388543 -1.197906 2.391559 23 6 0 -5.642529 -0.770698 -1.166578 24 6 0 3.943389 -0.573156 0.490923 25 6 0 -2.940957 3.596729 -0.270641 26 6 0 5.117474 -0.564237 1.250491 27 6 0 4.009602 -0.218063 -0.859901 28 6 0 6.324766 -0.207240 0.682291 29 6 0 5.212678 0.139736 -1.438532 30 6 0 6.379292 0.147881 -0.669327 31 6 0 7.625291 0.515451 -1.260750 32 1 0 -1.527383 -1.994836 1.021252 33 1 0 -0.315918 1.101863 1.117517 34 1 0 -1.683417 0.381069 1.987335 35 1 0 -0.090133 -2.060894 -1.669896 36 1 0 -1.751067 -2.613714 -1.398582 37 1 0 -0.399901 -3.460455 -0.633881 38 1 0 -1.005496 1.237536 -1.313788 39 1 0 -2.679811 0.034303 -2.543599 40 1 0 -5.973246 -1.219409 0.915829 41 1 0 -5.075242 -0.290694 -3.168992 42 1 0 -3.627178 1.983686 2.335876 43 1 0 3.062511 -1.175402 3.230307 44 1 0 -3.059313 4.354088 -1.027054 45 1 0 5.093031 -0.845690 2.293864 46 1 0 3.100943 -0.226635 -1.443254 47 1 0 7.228198 -0.204267 1.274657 48 1 0 5.256821 0.414277 -2.482559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945554 3.359669 6.046258 2.975119 0.000000 6 N 2.557852 5.327954 8.662612 3.073736 4.835183 7 N 5.860538 4.481379 6.295267 2.843516 1.349886 8 N 7.010928 4.495434 5.886809 4.798697 2.184174 9 N 9.332348 12.796934 15.668544 9.447722 11.156203 10 C 3.792632 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549330 2.879531 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953260 4.165815 6.368743 2.795160 4.992178 15 C 1.744968 4.153436 7.799989 2.981804 4.283213 16 C 5.204051 1.353377 3.579548 3.718635 3.279797 17 C 6.195074 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238440 9.915076 4.311584 5.640443 19 C 6.511870 2.334905 2.339247 4.849051 4.315470 20 C 7.345990 4.101542 2.349503 4.125909 4.593794 21 C 5.787721 3.382628 5.782999 4.211384 1.339997 22 C 1.711771 5.983404 10.096758 5.036588 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058021 5.102000 6.627946 25 C 6.977624 4.985259 6.169043 4.057946 2.083026 26 C 4.699344 8.692036 12.360454 6.455518 7.727476 27 C 4.960115 8.029099 10.981501 4.832888 6.760316 28 C 6.069808 9.960459 13.451355 7.375509 8.767231 29 C 6.275435 9.385631 12.190982 6.000426 7.924900 30 C 6.751811 10.277098 13.379023 7.184312 8.859865 31 C 8.175440 11.663962 14.630046 8.410149 10.109629 32 H 2.791835 2.402987 6.047847 3.294279 4.037422 33 H 3.250106 3.869023 7.398555 2.521120 2.072697 34 H 3.180976 2.292465 6.432269 3.337995 2.055081 35 H 4.379215 4.993505 6.931478 2.496352 5.172693 36 H 4.822951 3.996987 5.440116 3.071901 5.113216 37 H 3.908814 4.693909 7.047903 3.822058 5.900636 38 H 5.136295 4.527643 6.317094 0.971578 2.520605 39 H 6.388347 4.477896 4.487694 2.325495 3.902917 40 H 6.928406 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421271 42 H 5.646097 2.967076 5.842496 4.860722 2.124471 43 H 2.444569 6.785601 11.052644 6.066251 6.574372 44 H 7.932431 5.979889 6.581456 4.657537 3.120478 45 H 4.431104 8.664125 12.603964 6.942972 7.931527 46 H 4.882444 7.410326 10.056508 3.923951 6.133583 47 H 6.770411 10.815444 14.444072 8.406145 9.655006 48 H 7.094786 9.861914 12.302530 6.169327 8.262921 6 7 8 9 10 6 N 0.000000 7 N 5.184395 0.000000 8 N 7.006192 2.252428 0.000000 9 N 7.585508 10.854490 12.937260 0.000000 10 C 3.196768 2.956977 4.400786 10.315133 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553921 12 C 3.553934 2.418860 3.593681 10.379679 1.543397 13 C 4.630220 3.287092 4.147057 11.736178 1.526371 14 C 2.979526 5.374654 6.881581 10.003993 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074232 4.237972 12.852521 2.558660 17 C 5.430871 3.614866 4.528171 12.092969 2.539440 18 C 1.375147 6.044671 7.792484 6.845608 4.382221 19 C 6.820975 4.963675 4.701159 14.137762 3.846536 20 C 6.765932 4.582417 4.965887 13.439140 3.828558 21 C 6.060108 2.197218 1.319437 12.415075 3.519536 22 C 2.308266 6.444895 7.889259 7.756889 4.737821 23 C 7.342244 5.152164 5.027049 14.379162 4.311112 24 C 2.445947 6.802149 8.711622 5.379324 5.490858 25 C 6.489455 1.320549 1.351569 11.998623 4.057551 26 C 3.731689 7.951993 9.769128 4.820246 6.768390 27 C 2.814969 6.669906 8.763873 4.822621 5.558786 28 C 4.861302 8.836689 10.742510 3.501494 7.865928 29 C 4.196095 7.698679 9.833959 3.503585 6.848609 30 C 5.051787 8.727501 10.776716 2.586531 7.905580 31 C 6.444747 9.873986 11.947927 1.159155 9.223284 32 H 3.318410 4.921193 5.907132 10.901389 2.133739 33 H 2.985754 2.712143 4.198051 9.402923 2.148450 34 H 3.949854 3.294604 3.911756 10.982036 2.193796 35 H 2.718795 5.308817 7.079714 9.189173 2.805570 36 H 4.010093 5.448754 6.768452 10.944750 2.747875 37 H 3.225047 6.382738 7.832261 10.058252 3.485085 38 H 3.773024 2.024604 4.126101 9.661777 1.926789 39 H 5.186647 3.566816 4.905376 11.372574 2.703402 40 H 7.562743 5.763722 5.178323 14.988805 4.705344 41 H 7.497762 5.193962 5.610040 13.831179 4.698599 42 H 6.362296 3.221417 2.146823 12.977207 3.912259 43 H 3.347241 7.273908 8.612721 7.729489 5.746110 44 H 7.221936 2.096436 2.142938 12.241714 4.891882 45 H 4.092401 8.317072 9.970041 5.620681 7.051860 46 H 2.430335 5.958630 8.112954 5.641334 4.786958 47 H 5.825666 9.765946 11.604336 3.480340 8.839162 48 H 4.823142 7.873858 10.074309 3.484221 7.182995 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857121 4.479929 17 C 3.532273 3.652602 1.392092 3.569409 4.868054 18 C 3.658645 4.377663 5.854525 4.257440 2.213532 19 C 4.438145 4.369269 2.442874 4.868145 5.811502 20 C 4.706359 4.807469 2.431242 4.633207 6.121751 21 C 4.792505 2.524201 3.430301 5.995370 5.368442 22 C 3.902421 4.462683 6.132465 4.768221 2.429731 23 C 5.048331 5.069752 2.784766 5.167177 6.493390 24 C 4.915481 5.510354 6.982246 5.285706 3.572123 25 C 5.581873 3.462156 4.001741 6.490156 6.151976 26 C 6.145427 6.626777 8.271414 6.570692 4.715974 27 C 5.182513 5.790606 6.990110 5.292950 4.101858 28 C 7.329470 7.762119 9.367883 7.628169 5.958462 29 C 6.539927 7.059243 8.253761 6.554746 5.483567 30 C 7.503859 7.955968 9.365203 7.626022 6.284214 31 C 8.875242 9.282510 10.661057 8.923817 7.692957 32 H 1.090878 2.809427 2.625090 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194699 3.000954 35 H 2.150346 4.149351 3.528128 1.086882 2.712023 36 H 2.164070 4.222768 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747832 3.732114 39 H 3.706559 3.898859 2.123257 3.543494 4.880037 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580453 5.721830 3.413911 5.319530 6.971026 42 H 4.941631 2.860260 3.751074 6.231003 5.505672 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784914 7.210849 7.007910 45 H 6.334629 6.780290 8.538398 6.894960 4.845077 46 H 4.522987 5.212766 6.146632 4.512182 3.689293 47 H 8.269175 8.652930 10.348889 8.608948 6.854174 48 H 6.998266 7.509615 8.502985 6.866327 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188435 6.811792 4.132499 4.810816 22 C 6.622632 7.216202 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707617 1.466548 9.219146 9.076529 25 C 4.522274 4.151359 7.325863 5.119926 4.784045 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064138 7.477995 2.472177 9.355009 8.845351 28 C 10.270697 10.044788 3.769000 11.622408 11.422490 29 C 9.377962 8.637875 3.748474 10.650243 9.992451 30 C 10.408273 9.860951 4.259104 11.721402 11.230585 31 C 11.749453 11.073400 5.686460 13.046641 12.431122 32 H 2.760818 3.816949 4.306999 3.974932 4.781508 33 H 4.116699 4.454789 3.602460 5.440110 5.705746 34 H 2.947729 4.203392 4.621971 4.235533 5.205816 35 H 4.576346 3.790140 4.033836 5.595144 4.953747 36 H 3.408784 2.926058 5.315650 4.184058 3.783261 37 H 4.576539 4.561198 4.306011 5.529210 5.512101 38 H 3.955206 2.860594 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338360 4.694720 7.039703 4.004211 5.209365 43 H 7.534220 8.247876 2.209275 8.878387 9.507501 44 H 5.391289 4.667079 8.066019 5.860540 5.182447 45 H 9.207994 9.454525 2.733926 10.574686 10.798336 46 H 7.300187 6.520103 2.654665 8.544045 7.873874 47 H 11.200695 11.071992 4.642849 12.562483 12.449445 48 H 9.714046 8.717964 4.613319 10.928731 10.035600 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763754 8.794371 0.000000 24 C 7.858200 2.533826 9.730167 0.000000 25 C 2.084631 7.647183 5.213024 8.084686 0.000000 26 C 8.895709 3.025002 11.030073 1.398391 9.195965 27 C 8.066052 3.762967 9.672801 1.398286 7.950480 28 C 9.966181 4.404188 12.122374 2.416914 10.061406 29 C 9.230780 4.943139 10.896714 2.417045 8.932891 30 C 10.122782 5.206366 12.067114 2.792794 9.945881 31 C 11.372045 6.610483 13.330345 4.220170 11.050801 32 H 4.770403 4.224608 4.818666 5.677302 5.910396 33 H 3.242548 3.771767 6.090678 4.619524 3.878423 34 H 2.644512 4.386047 5.191175 5.900062 4.125571 35 H 6.310425 4.835700 5.722502 4.811632 6.487974 36 H 5.977262 5.788441 4.312078 6.337266 6.423216 37 H 6.866087 4.695512 5.916393 5.335339 7.509511 38 H 3.744335 5.583947 5.055368 5.570193 3.224896 39 H 4.676443 7.180692 3.364805 7.310548 4.233842 40 H 4.580505 8.491040 2.155721 9.946750 5.813577 41 H 5.645344 9.351515 2.135856 9.737066 5.297893 42 H 1.077179 6.805478 4.890343 8.200902 3.141137 43 H 7.495848 1.076215 9.760845 2.939876 8.430392 44 H 3.125130 8.496510 5.740724 8.695966 1.076922 45 H 9.011435 2.729077 11.279740 2.155586 9.531881 46 H 7.465865 4.019536 8.764751 2.137951 7.245529 47 H 10.812157 5.065278 13.112440 3.397100 10.965730 48 H 9.583951 5.880746 11.042274 3.397311 9.067753 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684656 4.935839 6.782467 6.166397 6.994908 34 H 6.905697 6.393448 8.135124 7.703956 8.492321 35 H 6.155307 4.567269 7.079530 5.745965 6.908928 36 H 7.641649 6.262158 8.679875 7.488446 8.617480 37 H 6.510020 5.477947 7.585306 6.716389 7.679766 38 H 6.878420 5.241754 7.733334 6.315570 7.492515 39 H 8.692008 6.902664 9.568026 7.970174 9.251657 40 H 11.115094 10.188875 12.341805 11.511525 12.528664 41 H 11.112970 9.373983 12.033267 10.441315 11.732307 42 H 9.172727 8.566277 10.323551 9.787205 10.608058 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810044 8.420336 10.573009 9.292788 10.339604 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310406 3.326629 0.000000 34 H 9.860029 2.569550 1.773748 0.000000 35 H 8.144491 3.051610 4.221810 4.677293 0.000000 36 H 9.885685 2.507717 4.711255 4.520812 1.771418 37 H 8.978001 2.481677 4.887657 4.824468 1.768631 38 H 8.661104 4.021567 2.530843 3.477143 3.441560 39 H 10.395785 4.260711 4.486807 4.652140 3.443783 40 H 13.880471 4.514212 6.118361 4.702371 6.481133 41 H 12.868364 5.748874 6.554733 6.208337 5.498382 42 H 11.904181 4.686792 3.636820 2.543241 6.701905 43 H 6.621749 5.159314 4.589510 5.146981 5.893662 44 H 11.355638 6.844794 4.764700 5.173443 7.097976 45 H 4.571688 6.838857 5.868006 6.893414 6.637267 46 H 4.588434 5.533690 4.471845 5.918475 3.687660 47 H 2.665327 8.940388 7.657960 8.959208 8.104037 48 H 2.666965 8.006618 6.669988 8.255178 5.947841 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785409 0.000000 39 H 3.030780 4.588938 2.400736 0.000000 40 H 5.012723 6.203714 5.973802 4.938234 0.000000 41 H 4.425032 6.191364 4.726531 2.496964 4.284237 42 H 6.213056 6.990955 4.555217 5.339183 4.216680 43 H 6.831244 5.669366 6.558944 8.232596 9.327575 44 H 7.099283 8.264027 3.743431 4.593961 6.582528 45 H 7.975071 6.751370 7.385596 9.197419 11.158008 46 H 5.407600 4.834106 4.361582 5.890328 9.428244 47 H 9.673615 8.510767 8.750575 10.620952 13.245278 48 H 7.710657 7.101385 6.423426 7.945957 11.846197 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390224 7.451965 0.000000 44 H 5.497806 4.153381 9.283163 0.000000 45 H 11.556150 9.167835 2.260232 10.223840 0.000000 46 H 8.356570 8.027139 4.769048 7.687978 4.279918 47 H 13.081594 11.124411 4.703256 11.485180 2.451355 48 H 10.378810 10.227698 6.322888 9.316582 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470894284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072574958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 802. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000003425 -0.000002103 2 9 0.000000231 -0.000003823 -0.000001270 3 9 0.000000328 -0.000000421 -0.000001602 4 8 -0.000000090 0.000001591 0.000000510 5 7 -0.000000904 -0.000001681 0.000002486 6 7 0.000000369 0.000000241 -0.000001313 7 7 -0.000001199 -0.000000253 0.000004149 8 7 -0.000001618 -0.000002361 0.000005098 9 7 -0.000000337 0.000005626 0.000001845 10 6 -0.000000072 -0.000000384 -0.000000110 11 6 0.000000437 -0.000000638 -0.000002231 12 6 -0.000000364 -0.000001987 0.000001325 13 6 0.000000084 -0.000000422 -0.000000683 14 6 0.000000904 0.000001043 -0.000003486 15 6 0.000000412 -0.000001131 -0.000001734 16 6 0.000000296 -0.000002025 -0.000001342 17 6 0.000000251 0.000001318 -0.000000199 18 6 0.000000281 -0.000000557 -0.000000934 19 6 0.000000248 -0.000002172 -0.000001483 20 6 0.000000244 0.000001332 -0.000000707 21 6 -0.000000820 -0.000003596 0.000003649 22 6 0.000000251 -0.000002581 -0.000001396 23 6 0.000000371 -0.000000404 -0.000001201 24 6 0.000000254 0.000000746 -0.000000429 25 6 -0.000000837 -0.000000966 0.000004902 26 6 0.000000020 0.000000113 -0.000000423 27 6 0.000000024 0.000002658 0.000000095 28 6 -0.000000159 0.000001302 0.000000367 29 6 -0.000000060 0.000003935 0.000000606 30 6 -0.000000065 0.000003310 0.000000688 31 6 0.000000091 0.000004691 0.000001123 32 1 0.000000671 -0.000002063 -0.000002749 33 1 -0.000000526 -0.000001755 0.000001723 34 1 -0.000000300 -0.000003453 0.000000590 35 1 0.000000788 0.000002349 -0.000002778 36 1 0.000001015 0.000001356 -0.000003673 37 1 0.000001268 0.000000750 -0.000004831 38 1 -0.000000406 0.000001474 0.000001870 39 1 0.000000052 0.000002666 0.000000084 40 1 0.000000371 -0.000003520 -0.000001899 41 1 0.000000207 0.000002687 -0.000000542 42 1 -0.000000977 -0.000004650 0.000002836 43 1 0.000000176 -0.000003505 -0.000001439 44 1 -0.000001654 0.000000438 0.000006208 45 1 0.000000162 -0.000001369 -0.000000806 46 1 0.000000122 0.000003182 -0.000000026 47 1 0.000000023 0.000000860 0.000000266 48 1 -0.000000040 0.000005476 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000064 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= 2.05D-11 DEPred=-1.02D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00243 0.00335 0.00393 0.00632 Eigenvalues --- 0.00770 0.01021 0.01359 0.01456 0.01591 Eigenvalues --- 0.01858 0.01923 0.01939 0.02105 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02297 Eigenvalues --- 0.02305 0.02316 0.02324 0.02332 0.02480 Eigenvalues --- 0.02516 0.02594 0.02773 0.03190 0.04155 Eigenvalues --- 0.04925 0.05204 0.05538 0.05587 0.05684 Eigenvalues --- 0.05798 0.06064 0.06351 0.06634 0.06914 Eigenvalues --- 0.07939 0.08290 0.08613 0.09256 0.12960 Eigenvalues --- 0.14707 0.15382 0.15756 0.15987 0.15996 Eigenvalues --- 0.16003 0.16004 0.16011 0.16015 0.16030 Eigenvalues --- 0.16069 0.16162 0.16226 0.16955 0.17287 Eigenvalues --- 0.18819 0.19121 0.20945 0.22128 0.22412 Eigenvalues --- 0.22519 0.22793 0.23541 0.23978 0.24356 Eigenvalues --- 0.24739 0.24933 0.24990 0.25093 0.25187 Eigenvalues --- 0.25409 0.25696 0.26008 0.26400 0.27788 Eigenvalues --- 0.28928 0.29666 0.30635 0.31718 0.32804 Eigenvalues --- 0.32951 0.33908 0.34201 0.34513 0.34969 Eigenvalues --- 0.35005 0.35050 0.35308 0.35707 0.35891 Eigenvalues --- 0.35941 0.35979 0.36050 0.36149 0.36160 Eigenvalues --- 0.36209 0.36285 0.36525 0.36606 0.36720 Eigenvalues --- 0.38184 0.40162 0.41911 0.42755 0.42977 Eigenvalues --- 0.44036 0.44683 0.45208 0.46022 0.46503 Eigenvalues --- 0.47206 0.47533 0.47991 0.48308 0.48333 Eigenvalues --- 0.48918 0.49113 0.50491 0.52258 0.53182 Eigenvalues --- 0.54036 0.54277 0.55691 0.57016 0.61725 Eigenvalues --- 0.66026 0.66791 1.29009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.33314079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29695 0.70305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24633 0.00000 0.00000 0.00000 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 -0.00000 0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 -0.00000 0.00000 -0.00000 -2.96975 D34 -0.81955 0.00000 -0.00000 0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85143 0.00000 -0.00000 0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 0.00000 -0.00001 1.85359 D64 -1.27817 -0.00000 -0.00001 -0.00000 -0.00001 -1.27818 D65 -2.27088 -0.00000 -0.00001 0.00000 -0.00001 -2.27089 D66 0.88053 -0.00000 -0.00001 0.00000 -0.00001 0.88052 D67 -0.17794 -0.00000 -0.00001 0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 -0.00003 -0.00000 -0.00003 -3.03718 D90 0.10464 -0.00000 -0.00003 -0.00000 -0.00003 0.10461 D91 0.11001 -0.00000 -0.00004 -0.00000 -0.00004 0.10997 D92 -3.03139 -0.00000 -0.00004 -0.00000 -0.00004 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.058552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589726 2.604816 2 9 0 -3.553213 -0.922587 1.742782 3 9 0 -6.929469 -0.949143 -1.488819 4 8 0 -0.781925 0.296180 -1.225490 5 7 0 -2.162968 1.985910 0.796603 6 7 0 1.557651 -1.052116 0.242963 7 7 0 -1.952321 2.722401 -0.314882 8 7 0 -3.770013 3.465085 0.788680 9 7 0 8.637566 0.813687 -1.740345 10 6 0 -1.499930 -0.193388 -0.121941 11 6 0 -0.867508 -1.557389 0.270761 12 6 0 -1.362012 0.809634 1.042962 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773076 -2.484140 -0.937958 15 6 0 0.486264 -1.378408 0.890778 16 6 0 -3.928670 -0.756610 0.453164 17 6 0 -3.409643 -0.235973 -1.795242 18 6 0 2.649080 -0.943731 1.072459 19 6 0 -5.261913 -0.947336 0.151708 20 6 0 -4.738702 -0.418093 -2.151156 21 6 0 -3.256410 2.432410 1.429544 22 6 0 2.388544 -1.197889 2.391557 23 6 0 -5.642526 -0.770701 -1.166590 24 6 0 3.943394 -0.573156 0.490919 25 6 0 -2.940974 3.596733 -0.270614 26 6 0 5.117471 -0.564195 1.250498 27 6 0 4.009617 -0.218112 -0.859918 28 6 0 6.324766 -0.207209 0.682296 29 6 0 5.212696 0.139676 -1.438550 30 6 0 6.379302 0.147860 -0.669335 31 6 0 7.625304 0.515420 -1.260760 32 1 0 -1.527377 -1.994835 1.021247 33 1 0 -0.315931 1.101867 1.117535 34 1 0 -1.683430 0.381061 1.987342 35 1 0 -0.090132 -2.060872 -1.669904 36 1 0 -1.751062 -2.613703 -1.398589 37 1 0 -0.399890 -3.460440 -0.633895 38 1 0 -1.005501 1.237553 -1.313772 39 1 0 -2.679807 0.034326 -2.543596 40 1 0 -5.973246 -1.219432 0.915812 41 1 0 -5.075235 -0.290677 -3.168998 42 1 0 -3.627196 1.983671 2.335891 43 1 0 3.062511 -1.175385 3.230306 44 1 0 -3.059331 4.354097 -1.027022 45 1 0 5.093021 -0.845606 2.293883 46 1 0 3.100964 -0.226714 -1.443280 47 1 0 7.228191 -0.204204 1.274672 48 1 0 5.256846 0.414177 -2.482587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945542 3.359671 6.046257 2.975119 0.000000 6 N 2.557852 5.327960 8.662613 3.073739 4.835196 7 N 5.860525 4.481381 6.295265 2.843516 1.349886 8 N 7.010916 4.495440 5.886814 4.798699 2.184174 9 N 9.332349 12.796950 15.668549 9.447735 11.156243 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549318 2.879531 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953266 4.165810 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283215 16 C 5.204050 1.353378 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238447 9.915078 4.311583 5.640452 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593792 21 C 5.787710 3.382634 5.783001 4.211385 1.339997 22 C 1.711771 5.983408 10.096760 5.036581 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058023 5.102004 6.627964 25 C 6.977610 4.985263 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455512 7.727473 27 C 4.960116 8.029117 10.981508 4.832909 6.760368 28 C 6.069808 9.960465 13.451355 7.375507 8.767238 29 C 6.275436 9.385650 12.190989 6.000447 7.924955 30 C 6.751812 10.277111 13.379027 7.184322 8.859897 31 C 8.175441 11.663977 14.630050 8.410161 10.109666 32 H 2.791835 2.402985 6.047851 3.294280 4.037421 33 H 3.250089 3.869023 7.398555 2.521121 2.072697 34 H 3.180968 2.292464 6.432267 3.337995 2.055081 35 H 4.379221 4.993500 6.931469 2.496353 5.172693 36 H 4.822954 3.996978 5.440110 3.071906 5.113216 37 H 3.908823 4.693905 7.047901 3.822059 5.900636 38 H 5.136283 4.527644 6.317094 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646089 2.967084 5.842501 4.860724 2.124471 43 H 2.444568 6.785605 11.052646 6.066244 6.574369 44 H 7.932418 5.979893 6.581458 4.657538 3.120478 45 H 4.431103 8.664122 12.603961 6.942957 7.931501 46 H 4.882446 7.410350 10.056518 3.923987 6.133658 47 H 6.770410 10.815446 14.444070 8.406138 9.655000 48 H 7.094788 9.861938 12.302540 6.169357 8.262994 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006205 2.252428 0.000000 9 N 7.585508 10.854532 12.937306 0.000000 10 C 3.196774 2.956977 4.400788 10.315147 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553921 12 C 3.553947 2.418860 3.593681 10.379710 1.543397 13 C 4.630224 3.287091 4.147061 11.736189 1.526371 14 C 2.979522 5.374654 6.881583 10.003983 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074232 4.237977 12.852533 2.558660 17 C 5.430872 3.614862 4.528173 12.092976 2.539440 18 C 1.375147 6.044678 7.792493 6.845608 4.382224 19 C 6.820979 4.963675 4.701165 14.137772 3.846536 20 C 6.765933 4.582414 4.965890 13.439145 3.828558 21 C 6.060122 2.197218 1.319437 12.415117 3.519537 22 C 2.308266 6.444890 7.889256 7.756890 4.737818 23 C 7.342246 5.152162 5.027054 14.379169 4.311112 24 C 2.445947 6.802166 8.711641 5.379324 5.490864 25 C 6.489467 1.320549 1.351569 11.998669 4.057552 26 C 3.731691 7.951987 9.769122 4.820246 6.768388 27 C 2.814968 6.669961 8.763929 4.822622 5.558806 28 C 4.861303 8.836693 10.742514 3.501494 7.865930 29 C 4.196094 7.698738 9.834020 3.503586 6.848630 30 C 5.051787 8.727534 10.776752 2.586532 7.905592 31 C 6.444747 9.874024 11.947969 1.159155 9.223297 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985771 2.712144 4.198050 9.402959 2.148450 34 H 3.949869 3.294604 3.911755 10.982067 2.193796 35 H 2.718793 5.308817 7.079714 9.189166 2.805569 36 H 4.010090 5.448755 6.768454 10.944743 2.747876 37 H 3.225038 6.382738 7.832263 10.058231 3.485085 38 H 3.773030 2.024604 4.126103 9.661800 1.926789 39 H 5.186648 3.566812 4.905376 11.372579 2.703402 40 H 7.562746 5.763722 5.178330 14.988816 4.705344 41 H 7.497762 5.193959 5.610041 13.831182 4.698599 42 H 6.362310 3.221417 2.146823 12.977248 3.912261 43 H 3.347241 7.273901 8.612716 7.729491 5.746106 44 H 7.221947 2.096436 2.142938 12.241762 4.891884 45 H 4.092404 8.317042 9.970008 5.620680 7.051851 46 H 2.430333 5.958712 8.113035 5.641334 4.786990 47 H 5.825668 9.765936 11.604325 3.480340 8.839159 48 H 4.823141 7.873940 10.074394 3.484222 7.183022 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368446 22 C 3.902421 4.462682 6.132464 4.768223 2.429731 23 C 5.048331 5.069751 2.784765 5.167173 6.493391 24 C 4.915482 5.510371 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626777 8.271413 6.570698 4.715975 27 C 5.182513 5.790648 6.990124 5.292931 4.101858 28 C 7.329471 7.762126 9.367884 7.628172 5.958463 29 C 6.539927 7.059286 8.253777 6.554728 5.483567 30 C 7.503860 7.955994 9.365212 7.626015 6.284214 31 C 8.875243 9.282539 10.661067 8.923808 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123257 3.543496 4.880035 40 H 5.157409 5.039520 3.415613 5.663719 6.461515 41 H 5.580454 5.721828 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751078 6.231005 5.505677 43 H 4.934560 5.319885 7.125692 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334632 6.780271 8.538391 6.894976 4.845080 46 H 4.522985 5.212827 6.146654 4.512151 3.689292 47 H 8.269177 8.652927 10.348887 8.608956 6.854175 48 H 6.998265 7.509671 8.503006 6.866301 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188436 6.811802 4.132504 4.810818 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076530 25 C 4.522277 4.151359 7.325870 5.119929 4.784045 26 C 9.083250 9.060681 2.503737 10.444412 10.427691 27 C 8.064152 7.478005 2.472178 9.355021 8.845359 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377978 8.637885 3.748474 10.650255 9.992459 30 C 10.408283 9.860956 4.259105 11.721410 11.230589 31 C 11.749464 11.073406 5.686461 13.046650 12.431126 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602471 5.440109 5.705745 34 H 2.947728 4.203390 4.621984 4.235531 5.205814 35 H 4.576340 3.790135 4.033836 5.595136 4.953740 36 H 3.408777 2.926059 5.315650 4.184050 3.783260 37 H 4.576536 4.561198 4.306006 5.529207 5.512101 38 H 3.955207 2.860593 4.879351 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694722 7.039715 4.004217 5.209367 43 H 7.534222 8.247873 2.209275 8.878390 9.507500 44 H 5.391292 4.667079 8.066025 5.860543 5.182448 45 H 9.207990 9.454518 2.733927 10.574683 10.798330 46 H 7.300208 6.520120 2.654666 8.544061 7.873886 47 H 11.200695 11.071987 4.642849 12.562483 12.449441 48 H 9.714066 8.717980 4.613319 10.928747 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858220 2.533826 9.730170 0.000000 25 C 2.084631 7.647177 5.213025 8.084703 0.000000 26 C 8.895706 3.025001 11.030072 1.398391 9.195958 27 C 8.066105 3.762968 9.672810 1.398286 7.950537 28 C 9.966188 4.404187 12.122375 2.416914 10.061409 29 C 9.230836 4.943140 10.896723 2.417045 8.932953 30 C 10.122816 5.206367 12.067119 2.792795 9.945917 31 C 11.372083 6.610484 13.330351 4.220170 11.050842 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771763 6.090677 4.619545 3.878423 34 H 2.644511 4.386051 5.191173 5.900082 4.125571 35 H 6.310426 4.835704 5.722494 4.811630 6.487974 36 H 5.977262 5.788443 4.312072 6.337263 6.423218 37 H 6.866089 4.695515 5.916392 5.335329 7.509513 38 H 3.744336 5.583940 5.055368 5.570201 3.224897 39 H 4.676443 7.180687 3.364805 7.310548 4.233840 40 H 4.580510 8.491044 2.155722 9.946756 5.813581 41 H 5.645345 9.351513 2.135856 9.737066 5.297892 42 H 1.077179 6.805479 4.890347 8.200922 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430385 44 H 3.125130 8.496504 5.740726 8.695983 1.076922 45 H 9.011408 2.729074 11.279736 2.155586 9.531847 46 H 7.465940 4.019539 8.764764 2.137951 7.245613 47 H 10.812150 5.065277 13.112438 3.397100 10.965717 48 H 9.584026 5.880748 11.042286 3.397311 9.067841 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485674 8.364496 33 H 5.684655 4.935892 6.782475 6.166449 6.994940 34 H 6.905701 6.393488 8.135135 7.703996 8.492348 35 H 6.155316 4.567251 7.079536 5.745948 6.908923 36 H 7.641655 6.262143 8.679879 7.488432 8.617474 37 H 6.510026 5.477913 7.585306 6.716355 7.679748 38 H 6.878413 5.241789 7.733333 6.315606 7.492533 39 H 8.692003 6.902672 9.568022 7.970183 9.251660 40 H 11.115096 10.188887 12.341808 11.511537 12.528673 41 H 11.112966 9.373988 12.033264 10.441320 11.732308 42 H 9.172726 8.566327 10.323559 9.787258 10.608091 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810035 8.420394 10.573010 9.292853 10.339640 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310440 3.326626 0.000000 34 H 9.860059 2.569547 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677295 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977982 2.481677 4.887659 4.824468 1.768631 38 H 8.661125 4.021567 2.530844 3.477143 3.441561 39 H 10.395789 4.260715 4.486807 4.652139 3.443779 40 H 13.880481 4.514213 6.118361 4.702369 6.481125 41 H 12.868366 5.748879 6.554733 6.208335 5.498375 42 H 11.904218 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589504 5.146984 5.893666 44 H 11.355681 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838860 5.867982 6.893401 6.637285 46 H 4.588434 5.533686 4.471920 5.918529 3.687626 47 H 2.665328 8.940389 7.657956 8.959209 8.104048 48 H 2.666965 8.006615 6.670056 8.255229 5.947814 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030786 4.588940 2.400734 0.000000 40 H 5.012713 6.203710 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339184 4.216686 43 H 6.831245 5.669369 6.558936 8.232592 9.327579 44 H 7.099286 8.264029 3.743432 4.593959 6.582532 45 H 7.975086 6.751394 7.385574 9.197410 11.158006 46 H 5.407575 4.834052 4.361641 5.890344 9.428260 47 H 9.673624 8.510777 8.750565 10.620946 13.245279 48 H 7.710635 7.101337 6.423478 7.945972 11.846214 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390222 7.451965 0.000000 44 H 5.497805 4.153381 9.283155 0.000000 45 H 11.556144 9.167811 2.260225 10.223804 0.000000 46 H 8.356580 8.027208 4.769052 7.688064 4.279919 47 H 13.081589 11.124406 4.703253 11.485165 2.451354 48 H 10.378819 10.227769 6.322892 9.316675 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463786172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065466928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3144 2892. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000003468 -0.000002097 2 9 0.000000194 -0.000003799 -0.000001407 3 9 0.000000385 -0.000000414 -0.000001571 4 8 -0.000000066 0.000001471 0.000000527 5 7 -0.000000740 -0.000002034 0.000002925 6 7 0.000000336 0.000000219 -0.000001185 7 7 -0.000001016 -0.000000302 0.000003963 8 7 -0.000001278 -0.000002494 0.000004793 9 7 -0.000000252 0.000005676 0.000001781 10 6 0.000000062 -0.000000374 -0.000000210 11 6 0.000000561 -0.000000714 -0.000002081 12 6 -0.000000409 -0.000001961 0.000001240 13 6 0.000000124 -0.000000391 -0.000000584 14 6 0.000000926 0.000001055 -0.000003449 15 6 0.000000421 -0.000001101 -0.000001831 16 6 0.000000230 -0.000002109 -0.000001023 17 6 0.000000120 0.000001315 -0.000000405 18 6 0.000000268 -0.000000547 -0.000001113 19 6 0.000000306 -0.000002151 -0.000001469 20 6 0.000000232 0.000001339 -0.000000698 21 6 -0.000001005 -0.000003204 0.000003415 22 6 0.000000322 -0.000002545 -0.000001492 23 6 0.000000298 -0.000000394 -0.000001298 24 6 0.000000089 0.000000733 -0.000000465 25 6 -0.000001511 -0.000000610 0.000005255 26 6 0.000000076 0.000000077 -0.000000415 27 6 0.000000091 0.000002707 0.000000094 28 6 0.000000014 0.000001321 0.000000245 29 6 -0.000000097 0.000003982 0.000000618 30 6 -0.000000120 0.000003287 0.000000739 31 6 -0.000000052 0.000004631 0.000001250 32 1 0.000000630 -0.000002027 -0.000002788 33 1 -0.000000497 -0.000001725 0.000001715 34 1 -0.000000288 -0.000003473 0.000000610 35 1 0.000000807 0.000002360 -0.000002806 36 1 0.000000987 0.000001358 -0.000003690 37 1 0.000001263 0.000000763 -0.000004829 38 1 -0.000000430 0.000001503 0.000001876 39 1 0.000000090 0.000002658 0.000000063 40 1 0.000000351 -0.000003509 -0.000001905 41 1 0.000000237 0.000002672 -0.000000523 42 1 -0.000000900 -0.000004699 0.000002835 43 1 0.000000235 -0.000003509 -0.000001345 44 1 -0.000001568 0.000000314 0.000006249 45 1 0.000000157 -0.000001439 -0.000000775 46 1 0.000000135 0.000003223 0.000000000 47 1 -0.000000018 0.000000816 0.000000238 48 1 -0.000000048 0.000005512 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000028 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= -2.77D-11 DEPred=-3.06D-11 R= 9.07D-01 Trust test= 9.07D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00347 0.00395 0.00633 Eigenvalues --- 0.00761 0.01024 0.01386 0.01461 0.01591 Eigenvalues --- 0.01862 0.01917 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02205 0.02221 0.02230 Eigenvalues --- 0.02243 0.02250 0.02255 0.02279 0.02293 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02480 Eigenvalues --- 0.02519 0.02606 0.02768 0.03189 0.04140 Eigenvalues --- 0.04922 0.05193 0.05538 0.05588 0.05684 Eigenvalues --- 0.05797 0.06083 0.06336 0.06807 0.06919 Eigenvalues --- 0.07939 0.08288 0.08589 0.09271 0.12831 Eigenvalues --- 0.14651 0.15394 0.15771 0.15988 0.15997 Eigenvalues --- 0.16004 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16068 0.16135 0.16232 0.16962 0.17278 Eigenvalues --- 0.18860 0.19061 0.20816 0.22132 0.22405 Eigenvalues --- 0.22480 0.22780 0.23551 0.23942 0.24352 Eigenvalues --- 0.24742 0.24934 0.24983 0.25096 0.25190 Eigenvalues --- 0.25408 0.25659 0.26002 0.26353 0.27750 Eigenvalues --- 0.28864 0.29648 0.30657 0.31715 0.32892 Eigenvalues --- 0.32996 0.33927 0.34237 0.34550 0.34969 Eigenvalues --- 0.35003 0.35053 0.35298 0.35710 0.35896 Eigenvalues --- 0.35941 0.35973 0.36051 0.36146 0.36162 Eigenvalues --- 0.36218 0.36280 0.36527 0.36603 0.36725 Eigenvalues --- 0.38095 0.40207 0.41901 0.42737 0.42953 Eigenvalues --- 0.43936 0.44561 0.45277 0.46021 0.46559 Eigenvalues --- 0.47247 0.47660 0.48003 0.48293 0.48327 Eigenvalues --- 0.48929 0.49098 0.50438 0.52227 0.53202 Eigenvalues --- 0.54066 0.54245 0.55806 0.57075 0.61719 Eigenvalues --- 0.66045 0.66793 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.61094709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68307 0.31693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 -0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 -0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17691 0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99094 D33 -2.96975 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 -0.00000 0.00000 1.85360 D64 -1.27818 0.00000 0.00000 -0.00000 0.00000 -1.27818 D65 -2.27089 0.00000 0.00000 -0.00000 0.00000 -2.27089 D66 0.88052 0.00000 0.00000 -0.00000 0.00000 0.88052 D67 -0.17795 0.00000 0.00000 -0.00000 0.00000 -0.17795 D68 2.97346 0.00000 0.00000 -0.00000 0.00000 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00001 0.00000 0.00001 -3.03717 D90 0.10461 0.00000 0.00001 0.00000 0.00001 0.10462 D91 0.10997 0.00000 0.00001 0.00000 0.00001 0.10998 D92 -3.03142 0.00000 0.00001 0.00000 0.00001 -3.03141 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.054592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589729 2.604817 2 9 0 -3.553213 -0.922582 1.742784 3 9 0 -6.929470 -0.949143 -1.488816 4 8 0 -0.781924 0.296176 -1.225492 5 7 0 -2.162964 1.985911 0.796599 6 7 0 1.557650 -1.052117 0.242964 7 7 0 -1.952317 2.722400 -0.314888 8 7 0 -3.770008 3.465087 0.788672 9 7 0 8.637562 0.813697 -1.740344 10 6 0 -1.499929 -0.193390 -0.121941 11 6 0 -0.867509 -1.557390 0.270763 12 6 0 -1.362010 0.809635 1.042960 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484143 -0.937954 15 6 0 0.486263 -1.378410 0.890780 16 6 0 -3.928670 -0.756608 0.453165 17 6 0 -3.409643 -0.235977 -1.795242 18 6 0 2.649080 -0.943733 1.072460 19 6 0 -5.261913 -0.947333 0.151710 20 6 0 -4.738702 -0.418096 -2.151155 21 6 0 -3.256406 2.432412 1.429538 22 6 0 2.388544 -1.197893 2.391558 23 6 0 -5.642526 -0.770701 -1.166588 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940969 3.596732 -0.270622 26 6 0 5.117473 -0.564209 1.250495 27 6 0 4.009612 -0.218096 -0.859913 28 6 0 6.324767 -0.207220 0.682293 29 6 0 5.212690 0.139694 -1.438545 30 6 0 6.379300 0.147865 -0.669333 31 6 0 7.625300 0.515428 -1.260759 32 1 0 -1.527378 -1.994835 1.021250 33 1 0 -0.315928 1.101866 1.117532 34 1 0 -1.683428 0.381063 1.987341 35 1 0 -0.090133 -2.060878 -1.669900 36 1 0 -1.751063 -2.613706 -1.398585 37 1 0 -0.399892 -3.460444 -0.633890 38 1 0 -1.005500 1.237549 -1.313775 39 1 0 -2.679807 0.034320 -2.543597 40 1 0 -5.973247 -1.219426 0.915815 41 1 0 -5.075235 -0.290682 -3.168998 42 1 0 -3.627193 1.983675 2.335886 43 1 0 3.062511 -1.175388 3.230307 44 1 0 -3.059325 4.354095 -1.027031 45 1 0 5.093026 -0.845634 2.293876 46 1 0 3.100957 -0.226688 -1.443271 47 1 0 7.228194 -0.204227 1.274665 48 1 0 5.256838 0.414209 -2.482579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531200 4.239820 6.277935 0.000000 5 N 4.945546 3.359670 6.046258 2.975118 0.000000 6 N 2.557851 5.327959 8.662613 3.073737 4.835193 7 N 5.860528 4.481380 6.295266 2.843516 1.349886 8 N 7.010920 4.495439 5.886813 4.798698 2.184174 9 N 9.332349 12.796946 15.668547 9.447731 11.156233 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549321 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953264 4.165811 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204051 1.353377 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238446 9.915078 4.311582 5.640450 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787713 3.382633 5.783001 4.211384 1.339997 22 C 1.711771 5.983408 10.096760 5.036582 5.778990 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608440 11.058022 5.102002 6.627960 25 C 6.977614 4.985263 6.169045 4.057946 2.083026 26 C 4.699343 8.692040 12.360453 6.455513 7.727477 27 C 4.960116 8.029112 10.981505 4.832902 6.760353 28 C 6.069808 9.960465 13.451355 7.375507 8.767238 29 C 6.275436 9.385645 12.190986 6.000440 7.924939 30 C 6.751811 10.277109 13.379025 7.184318 8.859890 31 C 8.175441 11.663974 14.630048 8.410157 10.109657 32 H 2.791835 2.402986 6.047850 3.294280 4.037421 33 H 3.250093 3.869023 7.398555 2.521121 2.072697 34 H 3.180971 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993501 6.931470 2.496352 5.172693 36 H 4.822953 3.996979 5.440111 3.071906 5.113216 37 H 3.908821 4.693905 7.047901 3.822059 5.900636 38 H 5.136285 4.527643 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646092 2.967082 5.842499 4.860723 2.124471 43 H 2.444568 6.785606 11.052646 6.066245 6.574370 44 H 7.932421 5.979893 6.581458 4.657537 3.120478 45 H 4.431103 8.664125 12.603962 6.942961 7.931512 46 H 4.882445 7.410343 10.056514 3.923975 6.133635 47 H 6.770411 10.815447 14.444071 8.406140 9.655004 48 H 7.094787 9.861931 12.302536 6.169347 8.262973 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006202 2.252428 0.000000 9 N 7.585508 10.854520 12.937295 0.000000 10 C 3.196773 2.956977 4.400787 10.315143 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553945 2.418860 3.593681 10.379703 1.543397 13 C 4.630223 3.287092 4.147060 11.736186 1.526371 14 C 2.979523 5.374654 6.881582 10.003986 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074232 4.237976 12.852530 2.558660 17 C 5.430872 3.614864 4.528173 12.092972 2.539440 18 C 1.375147 6.044676 7.792491 6.845608 4.382223 19 C 6.820978 4.963676 4.701164 14.137769 3.846536 20 C 6.765932 4.582416 4.965890 13.439142 3.828558 21 C 6.060119 2.197218 1.319437 12.415107 3.519537 22 C 2.308266 6.444891 7.889258 7.756890 4.737819 23 C 7.342245 5.152163 5.027053 14.379166 4.311112 24 C 2.445947 6.802162 8.711637 5.379324 5.490863 25 C 6.489464 1.320549 1.351569 11.998657 4.057552 26 C 3.731690 7.951990 9.769126 4.820246 6.768389 27 C 2.814968 6.669945 8.763912 4.822622 5.558800 28 C 4.861303 8.836694 10.742515 3.501495 7.865930 29 C 4.196094 7.698720 9.834002 3.503586 6.848624 30 C 5.051787 8.727525 10.776743 2.586532 7.905589 31 C 6.444747 9.874014 11.947959 1.159155 9.223293 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985767 2.712143 4.198050 9.402951 2.148450 34 H 3.949866 3.294604 3.911755 10.982061 2.193796 35 H 2.718793 5.308816 7.079714 9.189168 2.805569 36 H 4.010091 5.448755 6.768453 10.944745 2.747876 37 H 3.225040 6.382738 7.832263 10.058236 3.485085 38 H 3.773028 2.024603 4.126102 9.661794 1.926789 39 H 5.186647 3.566813 4.905376 11.372576 2.703402 40 H 7.562746 5.763722 5.178329 14.988813 4.705344 41 H 7.497762 5.193960 5.610041 13.831179 4.698599 42 H 6.362307 3.221417 2.146823 12.977239 3.912260 43 H 3.347241 7.273903 8.612718 7.729490 5.746107 44 H 7.221944 2.096436 2.142938 12.241748 4.891883 45 H 4.092402 8.317053 9.970021 5.620681 7.051854 46 H 2.430333 5.958687 8.113010 5.641334 4.786980 47 H 5.825667 9.765941 11.604332 3.480340 8.839161 48 H 4.823141 7.873915 10.074368 3.484222 7.183014 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377671 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915481 5.510368 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626780 8.271414 6.570696 4.715975 27 C 5.182513 5.790637 6.990120 5.292937 4.101858 28 C 7.329471 7.762126 9.367884 7.628170 5.958463 29 C 6.539927 7.059275 8.253771 6.554734 5.483567 30 C 7.503859 7.955989 9.365209 7.626017 6.284214 31 C 8.875243 9.282533 10.661064 8.923810 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123256 3.543495 4.880035 40 H 5.157410 5.039520 3.415613 5.663720 6.461515 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751076 6.231004 5.505677 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334631 6.780279 8.538394 6.894970 4.845079 46 H 4.522986 5.212809 6.146646 4.512161 3.689293 47 H 8.269176 8.652930 10.348888 8.608952 6.854175 48 H 6.998265 7.509656 8.502999 6.866309 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188436 6.811801 4.132503 4.810817 22 C 6.622634 7.216201 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707617 1.466548 9.219150 9.076529 25 C 4.522277 4.151359 7.325868 5.119929 4.784046 26 C 9.083250 9.060681 2.503737 10.444412 10.427692 27 C 8.064148 7.478001 2.472177 9.355017 8.845355 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377973 8.637881 3.748474 10.650251 9.992455 30 C 10.408280 9.860953 4.259105 11.721408 11.230586 31 C 11.749461 11.073403 5.686461 13.046647 12.431124 32 H 2.760820 3.816953 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602469 5.440109 5.705745 34 H 2.947728 4.203390 4.621982 4.235531 5.205815 35 H 4.576341 3.790135 4.033836 5.595137 4.953740 36 H 3.408778 2.926059 5.315650 4.184051 3.783259 37 H 4.576537 4.561198 4.306006 5.529208 5.512100 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338364 4.694721 7.039714 4.004216 5.209366 43 H 7.534222 8.247874 2.209275 8.878390 9.507500 44 H 5.391291 4.667080 8.066023 5.860543 5.182448 45 H 9.207992 9.454520 2.733926 10.574685 10.798332 46 H 7.300201 6.520113 2.654666 8.544056 7.873880 47 H 11.200696 11.071988 4.642849 12.562484 12.449442 48 H 9.714059 8.717974 4.613319 10.928742 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858216 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213026 8.084699 0.000000 26 C 8.895709 3.025001 11.030072 1.398391 9.195962 27 C 8.066090 3.762968 9.672806 1.398285 7.950519 28 C 9.966189 4.404188 12.122374 2.416914 10.061410 29 C 9.230821 4.943140 10.896719 2.417045 8.932934 30 C 10.122808 5.206366 12.067117 2.792795 9.945907 31 C 11.372074 6.610484 13.330349 4.220170 11.050831 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619541 3.878423 34 H 2.644511 4.386052 5.191174 5.900078 4.125571 35 H 6.310425 4.835703 5.722495 4.811631 6.487974 36 H 5.977262 5.788443 4.312073 6.337264 6.423218 37 H 6.866088 4.695514 5.916392 5.335331 7.509512 38 H 3.744335 5.583941 5.055368 5.570199 3.224897 39 H 4.676443 7.180688 3.364805 7.310547 4.233841 40 H 4.580509 8.491044 2.155722 9.946755 5.813581 41 H 5.645345 9.351514 2.135856 9.737065 5.297892 42 H 1.077179 6.805481 4.890346 8.200918 3.141137 43 H 7.495847 1.076215 9.760847 2.939877 8.430387 44 H 3.125130 8.496505 5.740726 8.695978 1.076922 45 H 9.011420 2.729075 11.279738 2.155586 9.531859 46 H 7.465917 4.019538 8.764759 2.137951 7.245587 47 H 10.812155 5.065277 13.112439 3.397100 10.965723 48 H 9.584004 5.880748 11.042281 3.397311 9.067814 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684658 4.935877 6.782475 6.166435 6.994933 34 H 6.905703 6.393478 8.135135 7.703986 8.492343 35 H 6.155313 4.567256 7.079534 5.745953 6.908924 36 H 7.641652 6.262148 8.679877 7.488436 8.617476 37 H 6.510023 5.477922 7.585304 6.716364 7.679752 38 H 6.878416 5.241778 7.733334 6.315595 7.492528 39 H 8.692004 6.902668 9.568022 7.970179 9.251657 40 H 11.115097 10.188883 12.341808 11.511533 12.528670 41 H 11.112966 9.373984 12.033264 10.441317 11.732306 42 H 9.172730 8.566313 10.323561 9.787244 10.608084 43 H 2.918229 4.306194 4.251121 5.305741 5.287653 44 H 9.810039 8.420376 10.573011 9.292833 10.339630 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310433 3.326626 0.000000 34 H 9.860053 2.569548 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677294 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977986 2.481677 4.887658 4.824468 1.768631 38 H 8.661119 4.021567 2.530844 3.477143 3.441561 39 H 10.395786 4.260715 4.486807 4.652139 3.443778 40 H 13.880478 4.514213 6.118361 4.702369 6.481126 41 H 12.868364 5.748878 6.554733 6.208335 5.498375 42 H 11.904210 4.686794 3.636819 2.543240 6.701905 43 H 6.621750 5.159313 4.589506 5.146985 5.893665 44 H 11.355669 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867992 6.893408 6.637279 46 H 4.588434 5.533687 4.471898 5.918514 3.687637 47 H 2.665328 8.940389 7.657960 8.959213 8.104044 48 H 2.666965 8.006616 6.670037 8.255215 5.947823 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030785 4.588939 2.400735 0.000000 40 H 5.012714 6.203711 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339184 4.216684 43 H 6.831245 5.669368 6.558937 8.232592 9.327579 44 H 7.099286 8.264029 3.743432 4.593960 6.582532 45 H 7.975081 6.751384 7.385581 9.197412 11.158009 46 H 5.407583 4.834069 4.361622 5.890337 9.428255 47 H 9.673620 8.510772 8.750569 10.620947 13.245280 48 H 7.710642 7.101351 6.423462 7.945965 11.846208 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390222 7.451968 0.000000 44 H 5.497806 4.153381 9.283156 0.000000 45 H 11.556145 9.167823 2.260227 10.223817 0.000000 46 H 8.356575 8.027188 4.769050 7.688037 4.279919 47 H 13.081590 11.124412 4.703254 11.485171 2.451354 48 H 10.378814 10.227749 6.322891 9.316646 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465569906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067250643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2372 715. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000003472 -0.000002068 2 9 0.000000216 -0.000003809 -0.000001323 3 9 0.000000420 -0.000000410 -0.000001566 4 8 -0.000000089 0.000001433 0.000000542 5 7 -0.000000821 -0.000001930 0.000002912 6 7 0.000000324 0.000000213 -0.000001302 7 7 -0.000000996 -0.000000220 0.000003880 8 7 -0.000001318 -0.000002569 0.000004961 9 7 -0.000000235 0.000005666 0.000001774 10 6 0.000000060 -0.000000386 -0.000000224 11 6 0.000000506 -0.000000707 -0.000002139 12 6 -0.000000377 -0.000002041 0.000001236 13 6 0.000000159 -0.000000389 -0.000000549 14 6 0.000000924 0.000001060 -0.000003446 15 6 0.000000425 -0.000001091 -0.000001798 16 6 0.000000169 -0.000002103 -0.000001170 17 6 0.000000122 0.000001322 -0.000000392 18 6 0.000000234 -0.000000569 -0.000001043 19 6 0.000000299 -0.000002149 -0.000001504 20 6 0.000000216 0.000001337 -0.000000682 21 6 -0.000001105 -0.000003182 0.000003485 22 6 0.000000254 -0.000002557 -0.000001409 23 6 0.000000295 -0.000000407 -0.000001237 24 6 0.000000176 0.000000750 -0.000000454 25 6 -0.000001354 -0.000000718 0.000005169 26 6 0.000000122 0.000000092 -0.000000381 27 6 0.000000103 0.000002712 0.000000027 28 6 0.000000006 0.000001364 0.000000136 29 6 0.000000051 0.000003976 0.000000655 30 6 -0.000000031 0.000003309 0.000000687 31 6 -0.000000277 0.000004581 0.000001354 32 1 0.000000636 -0.000002028 -0.000002784 33 1 -0.000000494 -0.000001709 0.000001718 34 1 -0.000000291 -0.000003473 0.000000622 35 1 0.000000809 0.000002361 -0.000002804 36 1 0.000000994 0.000001360 -0.000003684 37 1 0.000001266 0.000000760 -0.000004826 38 1 -0.000000428 0.000001535 0.000001878 39 1 0.000000090 0.000002662 0.000000058 40 1 0.000000368 -0.000003508 -0.000001917 41 1 0.000000238 0.000002677 -0.000000532 42 1 -0.000000877 -0.000004677 0.000002785 43 1 0.000000219 -0.000003507 -0.000001369 44 1 -0.000001582 0.000000342 0.000006235 45 1 0.000000147 -0.000001412 -0.000000787 46 1 0.000000113 0.000003202 -0.000000009 47 1 -0.000000046 0.000000831 0.000000243 48 1 -0.000000065 0.000005480 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000016 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= 2.77D-11 DEPred=-5.05D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00148 0.00272 0.00316 0.00375 0.00631 Eigenvalues --- 0.00767 0.01022 0.01370 0.01458 0.01592 Eigenvalues --- 0.01861 0.01919 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02222 0.02231 Eigenvalues --- 0.02243 0.02250 0.02255 0.02280 0.02292 Eigenvalues --- 0.02307 0.02316 0.02324 0.02332 0.02482 Eigenvalues --- 0.02517 0.02600 0.02766 0.03192 0.04147 Eigenvalues --- 0.04926 0.05207 0.05526 0.05585 0.05684 Eigenvalues --- 0.05797 0.06076 0.06375 0.06580 0.06917 Eigenvalues --- 0.07961 0.08262 0.08578 0.09247 0.12905 Eigenvalues --- 0.14645 0.15364 0.15758 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16015 0.16030 Eigenvalues --- 0.16067 0.16149 0.16226 0.16957 0.17277 Eigenvalues --- 0.18869 0.19098 0.20768 0.22125 0.22412 Eigenvalues --- 0.22506 0.22780 0.23541 0.23963 0.24346 Eigenvalues --- 0.24736 0.24924 0.24966 0.25092 0.25178 Eigenvalues --- 0.25404 0.25670 0.26005 0.26385 0.27797 Eigenvalues --- 0.28889 0.29639 0.30638 0.31716 0.32792 Eigenvalues --- 0.32967 0.33952 0.34175 0.34465 0.34969 Eigenvalues --- 0.35002 0.35043 0.35296 0.35688 0.35889 Eigenvalues --- 0.35940 0.35975 0.36051 0.36146 0.36161 Eigenvalues --- 0.36210 0.36277 0.36529 0.36600 0.36683 Eigenvalues --- 0.38099 0.40168 0.41893 0.42759 0.42954 Eigenvalues --- 0.43950 0.44688 0.45131 0.46032 0.46533 Eigenvalues --- 0.47235 0.47659 0.48007 0.48298 0.48326 Eigenvalues --- 0.48895 0.49100 0.50443 0.52151 0.53205 Eigenvalues --- 0.54060 0.54240 0.55637 0.57036 0.61698 Eigenvalues --- 0.66019 0.66758 1.28951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.51313403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47842010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24632 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99094 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00000 -0.00000 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00000 -0.00000 -1.27818 D65 -2.27089 -0.00000 0.00000 -0.00000 -0.00000 -2.27089 D66 0.88052 -0.00000 0.00000 -0.00000 -0.00000 0.88052 D67 -0.17795 -0.00000 0.00000 -0.00000 -0.00000 -0.17795 D68 2.97346 -0.00000 0.00000 -0.00000 -0.00000 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00002 -0.00002 -3.03719 D90 0.10462 -0.00000 0.00000 -0.00002 -0.00002 0.10460 D91 0.10998 -0.00000 0.00000 -0.00002 -0.00002 0.10996 D92 -3.03141 -0.00000 0.00000 -0.00002 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.283220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589726 2.604815 2 9 0 -3.553213 -0.922589 1.742781 3 9 0 -6.929469 -0.949143 -1.488819 4 8 0 -0.781925 0.296182 -1.225490 5 7 0 -2.162969 1.985910 0.796605 6 7 0 1.557651 -1.052116 0.242962 7 7 0 -1.952322 2.722402 -0.314880 8 7 0 -3.770014 3.465084 0.788682 9 7 0 8.637568 0.813684 -1.740345 10 6 0 -1.499930 -0.193388 -0.121940 11 6 0 -0.867508 -1.557388 0.270760 12 6 0 -1.362012 0.809634 1.042963 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773076 -2.484138 -0.937960 15 6 0 0.486264 -1.378408 0.890777 16 6 0 -3.928670 -0.756611 0.453163 17 6 0 -3.409643 -0.235971 -1.795242 18 6 0 2.649080 -0.943731 1.072458 19 6 0 -5.261913 -0.947337 0.151707 20 6 0 -4.738702 -0.418091 -2.151156 21 6 0 -3.256411 2.432409 1.429545 22 6 0 2.388544 -1.197889 2.391556 23 6 0 -5.642526 -0.770700 -1.166591 24 6 0 3.943394 -0.573155 0.490919 25 6 0 -2.940975 3.596733 -0.270611 26 6 0 5.117470 -0.564188 1.250499 27 6 0 4.009619 -0.218119 -0.859920 28 6 0 6.324765 -0.207202 0.682297 29 6 0 5.212698 0.139667 -1.438553 30 6 0 6.379303 0.147859 -0.669335 31 6 0 7.625305 0.515418 -1.260761 32 1 0 -1.527377 -1.994836 1.021246 33 1 0 -0.315932 1.101867 1.117537 34 1 0 -1.683431 0.381059 1.987343 35 1 0 -0.090132 -2.060870 -1.669905 36 1 0 -1.751062 -2.613701 -1.398591 37 1 0 -0.399889 -3.460439 -0.633898 38 1 0 -1.005501 1.237555 -1.313770 39 1 0 -2.679807 0.034329 -2.543596 40 1 0 -5.973246 -1.219434 0.915811 41 1 0 -5.075235 -0.290673 -3.168998 42 1 0 -3.627198 1.983668 2.335892 43 1 0 3.062511 -1.175385 3.230306 44 1 0 -3.059331 4.354098 -1.027018 45 1 0 5.093019 -0.845592 2.293886 46 1 0 3.100967 -0.226727 -1.443283 47 1 0 7.228189 -0.204192 1.274675 48 1 0 5.256849 0.414163 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945541 3.359672 6.046257 2.975118 0.000000 6 N 2.557852 5.327961 8.662614 3.073739 4.835197 7 N 5.860523 4.481382 6.295266 2.843516 1.349886 8 N 7.010915 4.495441 5.886813 4.798698 2.184174 9 N 9.332349 12.796951 15.668550 9.447737 11.156246 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549317 2.879532 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953266 4.165809 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283216 16 C 5.204050 1.353378 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238447 9.915078 4.311583 5.640452 19 C 6.511871 2.334905 2.339247 4.849051 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787709 3.382635 5.783000 4.211385 1.339997 22 C 1.711771 5.983408 10.096760 5.036581 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058024 5.102004 6.627965 25 C 6.977609 4.985265 6.169044 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455511 7.727471 27 C 4.960116 8.029119 10.981509 4.832912 6.760374 28 C 6.069808 9.960465 13.451355 7.375506 8.767236 29 C 6.275437 9.385652 12.190990 6.000449 7.924960 30 C 6.751812 10.277112 13.379028 7.184323 8.859899 31 C 8.175441 11.663978 14.630051 8.410162 10.109669 32 H 2.791835 2.402985 6.047851 3.294280 4.037422 33 H 3.250088 3.869024 7.398554 2.521121 2.072697 34 H 3.180967 2.292465 6.432267 3.337995 2.055081 35 H 4.379221 4.993500 6.931469 2.496353 5.172693 36 H 4.822955 3.996977 5.440110 3.071906 5.113216 37 H 3.908824 4.693904 7.047901 3.822059 5.900636 38 H 5.136282 4.527644 6.317095 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902913 40 H 6.928408 2.574599 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749119 5.421267 42 H 5.646088 2.967084 5.842499 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066243 6.574368 44 H 7.932416 5.979895 6.581458 4.657538 3.120478 45 H 4.431103 8.664120 12.603960 6.942955 7.931495 46 H 4.882446 7.410353 10.056520 3.923992 6.133668 47 H 6.770410 10.815445 14.444069 8.406136 9.654996 48 H 7.094788 9.861941 12.302542 6.169361 8.263003 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006206 2.252428 0.000000 9 N 7.585509 10.854534 12.937310 0.000000 10 C 3.196775 2.956977 4.400788 10.315148 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553948 2.418860 3.593681 10.379712 1.543397 13 C 4.630224 3.287092 4.147060 11.736191 1.526371 14 C 2.979522 5.374654 6.881582 10.003983 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498293 4.074233 4.237978 12.852534 2.558660 17 C 5.430873 3.614863 4.528172 12.092977 2.539440 18 C 1.375147 6.044678 7.792493 6.845608 4.382224 19 C 6.820979 4.963676 4.701166 14.137773 3.846536 20 C 6.765933 4.582415 4.965889 13.439146 3.828558 21 C 6.060123 2.197218 1.319437 12.415120 3.519537 22 C 2.308266 6.444889 7.889256 7.756890 4.737818 23 C 7.342246 5.152163 5.027053 14.379170 4.311112 24 C 2.445947 6.802167 8.711642 5.379324 5.490865 25 C 6.489468 1.320549 1.351569 11.998672 4.057553 26 C 3.731691 7.951983 9.769119 4.820246 6.768387 27 C 2.814968 6.669967 8.763935 4.822622 5.558808 28 C 4.861304 8.836691 10.742512 3.501494 7.865929 29 C 4.196094 7.698744 9.834027 3.503586 6.848632 30 C 5.051787 8.727536 10.776754 2.586532 7.905593 31 C 6.444747 9.874026 11.947972 1.159155 9.223298 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985772 2.712143 4.198050 9.402962 2.148451 34 H 3.949870 3.294604 3.911755 10.982069 2.193796 35 H 2.718792 5.308817 7.079714 9.189165 2.805569 36 H 4.010090 5.448755 6.768454 10.944742 2.747876 37 H 3.225038 6.382738 7.832263 10.058230 3.485085 38 H 3.773030 2.024604 4.126102 9.661802 1.926789 39 H 5.186648 3.566812 4.905375 11.372580 2.703402 40 H 7.562746 5.763723 5.178330 14.988817 4.705344 41 H 7.497763 5.193958 5.610040 13.831183 4.698599 42 H 6.362311 3.221417 2.146823 12.977251 3.912261 43 H 3.347241 7.273900 8.612716 7.729491 5.746106 44 H 7.221948 2.096436 2.142938 12.241765 4.891884 45 H 4.092404 8.317035 9.970002 5.620680 7.051849 46 H 2.430332 5.958723 8.113046 5.641334 4.786994 47 H 5.825668 9.765931 11.604321 3.480340 8.839158 48 H 4.823140 7.873950 10.074404 3.484222 7.183026 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430303 5.995370 5.368446 22 C 3.902421 4.462681 6.132464 4.768223 2.429731 23 C 5.048332 5.069751 2.784765 5.167173 6.493391 24 C 4.915482 5.510372 6.982251 5.285702 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626775 8.271412 6.570700 4.715975 27 C 5.182513 5.790653 6.990126 5.292929 4.101858 28 C 7.329472 7.762125 9.367884 7.628173 5.958463 29 C 6.539927 7.059291 8.253778 6.554726 5.483567 30 C 7.503860 7.955996 9.365213 7.626014 6.284214 31 C 8.875243 9.282541 10.661068 8.923807 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000960 35 H 2.150346 4.149353 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706561 3.898857 2.123257 3.543497 4.880036 40 H 5.157409 5.039520 3.415613 5.663719 6.461515 41 H 5.580455 5.721828 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751077 6.231004 5.505678 43 H 4.934560 5.319885 7.125692 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334633 6.780267 8.538390 6.894979 4.845080 46 H 4.522985 5.212835 6.146657 4.512147 3.689292 47 H 8.269177 8.652924 10.348886 8.608958 6.854175 48 H 6.998265 7.509678 8.503008 6.866297 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188435 6.811803 4.132503 4.810817 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707619 1.466548 9.219151 9.076531 25 C 4.522278 4.151358 7.325870 5.119930 4.784045 26 C 9.083249 9.060680 2.503737 10.444412 10.427691 27 C 8.064154 7.478007 2.472178 9.355022 8.845360 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377980 8.637887 3.748474 10.650257 9.992460 30 C 10.408284 9.860957 4.259105 11.721411 11.230589 31 C 11.749465 11.073407 5.686461 13.046651 12.431127 32 H 2.760820 3.816954 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602471 5.440109 5.705745 34 H 2.947727 4.203390 4.621984 4.235531 5.205814 35 H 4.576340 3.790135 4.033836 5.595136 4.953740 36 H 3.408776 2.926060 5.315650 4.184050 3.783260 37 H 4.576536 4.561199 4.306006 5.529207 5.512101 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694721 7.039716 4.004216 5.209366 43 H 7.534222 8.247873 2.209275 8.878389 9.507500 44 H 5.391293 4.667079 8.066025 5.860544 5.182448 45 H 9.207988 9.454516 2.733927 10.574682 10.798329 46 H 7.300211 6.520123 2.654666 8.544064 7.873888 47 H 11.200694 11.071986 4.642849 12.562483 12.449440 48 H 9.714069 8.717983 4.613319 10.928750 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858221 2.533826 9.730171 0.000000 25 C 2.084631 7.647177 5.213026 8.084704 0.000000 26 C 8.895703 3.025000 11.030071 1.398391 9.195954 27 C 8.066111 3.762969 9.672811 1.398286 7.950543 28 C 9.966186 4.404187 12.122375 2.416914 10.061406 29 C 9.230843 4.943141 10.896725 2.417045 8.932960 30 C 10.122819 5.206367 12.067120 2.792795 9.945919 31 C 11.372086 6.610485 13.330352 4.220170 11.050845 32 H 4.770405 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771762 6.090677 4.619546 3.878423 34 H 2.644511 4.386051 5.191173 5.900083 4.125571 35 H 6.310426 4.835704 5.722494 4.811630 6.487974 36 H 5.977262 5.788443 4.312072 6.337263 6.423218 37 H 6.866089 4.695515 5.916392 5.335329 7.509513 38 H 3.744336 5.583939 5.055368 5.570201 3.224897 39 H 4.676442 7.180687 3.364805 7.310548 4.233839 40 H 4.580510 8.491044 2.155722 9.946757 5.813582 41 H 5.645343 9.351514 2.135856 9.737067 5.297891 42 H 1.077179 6.805480 4.890346 8.200923 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430384 44 H 3.125130 8.496503 5.740726 8.695983 1.076922 45 H 9.011402 2.729073 11.279736 2.155586 9.531840 46 H 7.465950 4.019540 8.764766 2.137951 7.245624 47 H 10.812146 5.065277 13.112437 3.397100 10.965712 48 H 9.584035 5.880749 11.042289 3.397311 9.067852 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684652 4.935897 6.782474 6.166455 6.994942 34 H 6.905700 6.393492 8.135134 7.704001 8.492350 35 H 6.155318 4.567248 7.079537 5.745945 6.908922 36 H 7.641656 6.262141 8.679880 7.488430 8.617474 37 H 6.510029 5.477909 7.585308 6.716351 7.679747 38 H 6.878411 5.241793 7.733331 6.315610 7.492534 39 H 8.692003 6.902674 9.568022 7.970185 9.251661 40 H 11.115096 10.188888 12.341808 11.511539 12.528673 41 H 11.112966 9.373989 12.033264 10.441322 11.732309 42 H 9.172724 8.566332 10.323558 9.787264 10.608094 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810031 8.420401 10.573007 9.292860 10.339642 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310443 3.326626 0.000000 34 H 9.860061 2.569547 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677295 0.000000 36 H 9.885678 2.507716 4.711257 4.520809 1.771418 37 H 8.977981 2.481677 4.887659 4.824468 1.768631 38 H 8.661126 4.021567 2.530844 3.477143 3.441561 39 H 10.395790 4.260716 4.486807 4.652138 3.443779 40 H 13.880482 4.514213 6.118361 4.702369 6.481125 41 H 12.868367 5.748879 6.554733 6.208334 5.498376 42 H 11.904221 4.686794 3.636818 2.543240 6.701906 43 H 6.621751 5.159313 4.589504 5.146984 5.893666 44 H 11.355684 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838861 5.867976 6.893397 6.637288 46 H 4.588434 5.533685 4.471930 5.918536 3.687621 47 H 2.665328 8.940390 7.657953 8.959207 8.104050 48 H 2.666965 8.006614 6.670063 8.255235 5.947811 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030787 4.588941 2.400734 0.000000 40 H 5.012712 6.203709 5.973803 4.938234 0.000000 41 H 4.425034 6.191366 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339183 4.216686 43 H 6.831246 5.669370 6.558935 8.232591 9.327579 44 H 7.099286 8.264029 3.743432 4.593958 6.582534 45 H 7.975089 6.751399 7.385570 9.197409 11.158005 46 H 5.407571 4.834045 4.361648 5.890347 9.428263 47 H 9.673626 8.510780 8.750562 10.620945 13.245278 48 H 7.710631 7.101331 6.423485 7.945975 11.846216 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390222 7.451966 0.000000 44 H 5.497804 4.153381 9.283154 0.000000 45 H 11.556143 9.167806 2.260223 10.223796 0.000000 46 H 8.356582 8.027217 4.769053 7.688076 4.279919 47 H 13.081589 11.124403 4.703253 11.485159 2.451354 48 H 10.378821 10.227777 6.322893 9.316686 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463170312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064851075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 894. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 894. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000003468 -0.000002129 2 9 0.000000197 -0.000003801 -0.000001399 3 9 0.000000377 -0.000000418 -0.000001571 4 8 -0.000000060 0.000001486 0.000000533 5 7 -0.000000767 -0.000002025 0.000002908 6 7 0.000000300 0.000000216 -0.000001217 7 7 -0.000001039 -0.000000327 0.000004014 8 7 -0.000001337 -0.000002506 0.000004823 9 7 -0.000000202 0.000005695 0.000001751 10 6 0.000000035 -0.000000375 -0.000000183 11 6 0.000000564 -0.000000716 -0.000002079 12 6 -0.000000403 -0.000001954 0.000001254 13 6 0.000000116 -0.000000392 -0.000000611 14 6 0.000000927 0.000001060 -0.000003449 15 6 0.000000414 -0.000001095 -0.000001801 16 6 0.000000245 -0.000002097 -0.000001068 17 6 0.000000144 0.000001310 -0.000000365 18 6 0.000000271 -0.000000564 -0.000001123 19 6 0.000000315 -0.000002155 -0.000001446 20 6 0.000000245 0.000001342 -0.000000700 21 6 -0.000000933 -0.000003243 0.000003436 22 6 0.000000305 -0.000002540 -0.000001444 23 6 0.000000286 -0.000000393 -0.000001309 24 6 0.000000116 0.000000742 -0.000000473 25 6 -0.000001447 -0.000000594 0.000005197 26 6 0.000000119 0.000000077 -0.000000387 27 6 0.000000098 0.000002722 0.000000047 28 6 0.000000032 0.000001354 0.000000132 29 6 0.000000013 0.000003990 0.000000674 30 6 -0.000000015 0.000003326 0.000000678 31 6 -0.000000308 0.000004542 0.000001384 32 1 0.000000635 -0.000002020 -0.000002796 33 1 -0.000000520 -0.000001724 0.000001718 34 1 -0.000000279 -0.000003464 0.000000588 35 1 0.000000802 0.000002356 -0.000002806 36 1 0.000000997 0.000001359 -0.000003686 37 1 0.000001263 0.000000765 -0.000004830 38 1 -0.000000428 0.000001492 0.000001869 39 1 0.000000076 0.000002653 0.000000071 40 1 0.000000346 -0.000003510 -0.000001904 41 1 0.000000233 0.000002672 -0.000000529 42 1 -0.000000898 -0.000004691 0.000002822 43 1 0.000000245 -0.000003505 -0.000001343 44 1 -0.000001576 0.000000335 0.000006232 45 1 0.000000146 -0.000001446 -0.000000777 46 1 0.000000124 0.000003221 0.000000006 47 1 -0.000000049 0.000000809 0.000000240 48 1 -0.000000071 0.000005501 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000029 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= -1.50D-11 DEPred=-1.28D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00153 0.00243 0.00341 0.00377 0.00632 Eigenvalues --- 0.00763 0.01025 0.01389 0.01462 0.01592 Eigenvalues --- 0.01861 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02250 0.02255 0.02280 0.02293 Eigenvalues --- 0.02307 0.02316 0.02324 0.02332 0.02482 Eigenvalues --- 0.02519 0.02605 0.02765 0.03189 0.04149 Eigenvalues --- 0.04925 0.05204 0.05525 0.05587 0.05684 Eigenvalues --- 0.05797 0.06079 0.06338 0.06724 0.06906 Eigenvalues --- 0.07964 0.08258 0.08571 0.09268 0.12912 Eigenvalues --- 0.14705 0.15403 0.15771 0.15988 0.15996 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16149 0.16229 0.16961 0.17277 Eigenvalues --- 0.18901 0.19103 0.20770 0.22128 0.22436 Eigenvalues --- 0.22515 0.22800 0.23552 0.23960 0.24350 Eigenvalues --- 0.24736 0.24924 0.24972 0.25092 0.25186 Eigenvalues --- 0.25405 0.25671 0.26006 0.26374 0.27790 Eigenvalues --- 0.28924 0.29645 0.30662 0.31755 0.32844 Eigenvalues --- 0.33003 0.33975 0.34219 0.34512 0.34969 Eigenvalues --- 0.35003 0.35047 0.35301 0.35690 0.35891 Eigenvalues --- 0.35941 0.35975 0.36051 0.36145 0.36160 Eigenvalues --- 0.36212 0.36280 0.36530 0.36599 0.36710 Eigenvalues --- 0.38119 0.40225 0.41907 0.42788 0.42958 Eigenvalues --- 0.43978 0.44608 0.45220 0.46045 0.46531 Eigenvalues --- 0.47249 0.47688 0.48008 0.48318 0.48328 Eigenvalues --- 0.48902 0.49103 0.50443 0.52138 0.53199 Eigenvalues --- 0.54055 0.54235 0.55767 0.57066 0.61720 Eigenvalues --- 0.66033 0.66751 1.28951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.81667554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53487627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 0.00000 0.00000 0.00001 0.00001 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00006 0.00006 -3.03713 D90 0.10460 0.00000 0.00000 0.00006 0.00006 0.10466 D91 0.10996 0.00000 0.00000 0.00006 0.00006 0.11003 D92 -3.03143 0.00000 0.00000 0.00006 0.00006 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.518375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589742 2.604821 2 9 0 -3.553209 -0.922566 1.742791 3 9 0 -6.929473 -0.949139 -1.488800 4 8 0 -0.781923 0.296159 -1.225500 5 7 0 -2.162951 1.985914 0.796583 6 7 0 1.557646 -1.052120 0.242969 7 7 0 -1.952300 2.722396 -0.314908 8 7 0 -3.769995 3.465090 0.788641 9 7 0 8.637548 0.813733 -1.740337 10 6 0 -1.499927 -0.193396 -0.121943 11 6 0 -0.867511 -1.557396 0.270769 12 6 0 -1.362001 0.809636 1.042950 13 6 0 -2.968105 -0.399167 -0.485150 14 6 0 -0.773082 -2.484156 -0.937943 15 6 0 0.486261 -1.378417 0.890785 16 6 0 -3.928668 -0.756601 0.453172 17 6 0 -3.409645 -0.235989 -1.795240 18 6 0 2.649077 -0.943740 1.072464 19 6 0 -5.261913 -0.947323 0.151722 20 6 0 -4.738706 -0.418106 -2.151149 21 6 0 -3.256395 2.432420 1.429515 22 6 0 2.388544 -1.197904 2.391561 23 6 0 -5.642528 -0.770700 -1.166577 24 6 0 3.943389 -0.573156 0.490924 25 6 0 -2.940952 3.596729 -0.270650 26 6 0 5.117477 -0.564258 1.250485 27 6 0 4.009596 -0.218041 -0.859895 28 6 0 6.324769 -0.207259 0.682284 29 6 0 5.212672 0.139759 -1.438526 30 6 0 6.379290 0.147883 -0.669327 31 6 0 7.625288 0.515455 -1.260752 32 1 0 -1.527383 -1.994835 1.021257 33 1 0 -0.315918 1.101864 1.117517 34 1 0 -1.683419 0.381072 1.987335 35 1 0 -0.090133 -2.060898 -1.669890 36 1 0 -1.751067 -2.613717 -1.398577 37 1 0 -0.399902 -3.460457 -0.633873 38 1 0 -1.005493 1.237533 -1.313787 39 1 0 -2.679809 0.034299 -2.543598 40 1 0 -5.973246 -1.219408 0.915831 41 1 0 -5.075240 -0.290698 -3.168991 42 1 0 -3.627185 1.983687 2.335865 43 1 0 3.062512 -1.175399 3.230309 44 1 0 -3.059305 4.354087 -1.027064 45 1 0 5.093039 -0.845730 2.293854 46 1 0 3.100934 -0.226598 -1.443243 47 1 0 7.228204 -0.204304 1.274646 48 1 0 5.256811 0.414318 -2.482549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945557 3.359670 6.046259 2.975118 0.000000 6 N 2.557852 5.327954 8.662611 3.073734 4.835182 7 N 5.860539 4.481382 6.295272 2.843516 1.349886 8 N 7.010932 4.495434 5.886804 4.798694 2.184174 9 N 9.332348 12.796932 15.668540 9.447718 11.156198 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549332 2.879531 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953260 4.165814 6.368742 2.795160 4.992178 15 C 1.744968 4.153436 7.799988 2.981804 4.283213 16 C 5.204052 1.353378 3.579548 3.718635 3.279798 17 C 6.195074 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238441 9.915076 4.311583 5.640443 19 C 6.511872 2.334905 2.339247 4.849051 4.315471 20 C 7.345991 4.101542 2.349503 4.125909 4.593794 21 C 5.787725 3.382628 5.782993 4.211381 1.339997 22 C 1.711771 5.983406 10.096759 5.036588 5.778993 23 C 7.455130 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608432 11.058020 5.101999 6.627945 25 C 6.977625 4.985262 6.169044 4.057944 2.083026 26 C 4.699344 8.692040 12.360455 6.455520 7.727486 27 C 4.960114 8.029094 10.981497 4.832879 6.760301 28 C 6.069808 9.960462 13.451355 7.375510 8.767239 29 C 6.275435 9.385626 12.190977 6.000417 7.924886 30 C 6.751811 10.277097 13.379020 7.184309 8.859861 31 C 8.175440 11.663961 14.630042 8.410145 10.109624 32 H 2.791835 2.402986 6.047847 3.294279 4.037423 33 H 3.250107 3.869023 7.398555 2.521121 2.072697 34 H 3.180979 2.292464 6.432268 3.337995 2.055081 35 H 4.379214 4.993505 6.931478 2.496352 5.172693 36 H 4.822951 3.996986 5.440115 3.071900 5.113216 37 H 3.908813 4.693907 7.047902 3.822058 5.900636 38 H 5.136294 4.527644 6.317097 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902916 40 H 6.928408 2.574599 2.601858 5.816535 4.980628 41 H 8.294220 5.180873 2.587425 4.749119 5.421270 42 H 5.646103 2.967072 5.842486 4.860719 2.124471 43 H 2.444569 6.785603 11.052645 6.066251 6.574374 44 H 7.932432 5.979892 6.581460 4.657535 3.120478 45 H 4.431104 8.664132 12.603967 6.942978 7.931546 46 H 4.882442 7.410317 10.056501 3.923935 6.133556 47 H 6.770412 10.815449 14.444073 8.406148 9.655019 48 H 7.094786 9.861907 12.302523 6.169315 8.262898 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006191 2.252428 0.000000 9 N 7.585507 10.854479 12.937254 0.000000 10 C 3.196767 2.956978 4.400783 10.315130 0.000000 11 C 2.477391 4.453808 5.823914 10.000647 1.553921 12 C 3.553934 2.418859 3.593681 10.379676 1.543397 13 C 4.630219 3.287095 4.147053 11.736175 1.526371 14 C 2.979526 5.374655 6.881578 10.003993 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524843 16 C 5.498287 4.074235 4.237970 12.852518 2.558660 17 C 5.430870 3.614869 4.528165 12.092965 2.539440 18 C 1.375147 6.044669 7.792485 6.845607 4.382221 19 C 6.820975 4.963680 4.701157 14.137759 3.846536 20 C 6.765931 4.582421 4.965881 13.439136 3.828558 21 C 6.060108 2.197217 1.319437 12.415071 3.519533 22 C 2.308266 6.444894 7.889263 7.756888 4.737821 23 C 7.342243 5.152169 5.027044 14.379159 4.311112 24 C 2.445947 6.802145 8.711622 5.379323 5.490857 25 C 6.489452 1.320549 1.351569 11.998613 4.057551 26 C 3.731688 7.952000 9.769141 4.820246 6.768393 27 C 2.814970 6.669886 8.763855 4.822621 5.558779 28 C 4.861301 8.836693 10.742520 3.501494 7.865930 29 C 4.196095 7.698659 9.833941 3.503585 6.848603 30 C 5.051786 8.727492 10.776712 2.586531 7.905578 31 C 6.444746 9.873976 11.947922 1.159155 9.223281 32 H 3.318410 4.921194 5.907131 10.901389 2.133739 33 H 2.985754 2.712141 4.198052 9.402920 2.148450 34 H 3.949855 3.294604 3.911756 10.982035 2.193796 35 H 2.718794 5.308818 7.079711 9.189172 2.805570 36 H 4.010092 5.448755 6.768448 10.944749 2.747875 37 H 3.225048 6.382738 7.832259 10.058254 3.485085 38 H 3.773021 2.024604 4.126098 9.661770 1.926789 39 H 5.186646 3.566818 4.905369 11.372569 2.703402 40 H 7.562742 5.763726 5.178322 14.988803 4.705344 41 H 7.497761 5.193966 5.610033 13.831174 4.698599 42 H 6.362296 3.221417 2.146823 12.977206 3.912255 43 H 3.347241 7.273907 8.612725 7.729489 5.746110 44 H 7.221932 2.096436 2.142938 12.241701 4.891882 45 H 4.092399 8.317089 9.970066 5.620681 7.051866 46 H 2.430336 5.958597 8.112924 5.641334 4.786946 47 H 5.825665 9.765957 11.604354 3.480340 8.839166 48 H 4.823143 7.873828 10.074280 3.484221 7.182986 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868240 3.845097 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569409 4.868054 18 C 3.658645 4.377664 5.854525 4.257440 2.213532 19 C 4.438145 4.369269 2.442874 4.868145 5.811502 20 C 4.706359 4.807468 2.431242 4.633207 6.121751 21 C 4.792504 2.524201 3.430297 5.995367 5.368443 22 C 3.902421 4.462685 6.132466 4.768220 2.429732 23 C 5.048331 5.069752 2.784766 5.167177 6.493390 24 C 4.915481 5.510354 6.982245 5.285705 3.572123 25 C 5.581872 3.462155 4.001741 6.490155 6.151975 26 C 6.145425 6.626786 8.271416 6.570686 4.715973 27 C 5.182514 5.790595 6.990104 5.292956 4.101858 28 C 7.329469 7.762125 9.367884 7.628164 5.958462 29 C 6.539927 7.059233 8.253756 6.554751 5.483567 30 C 7.503858 7.955966 9.365201 7.626022 6.284213 31 C 8.875242 9.282508 10.661055 8.923817 7.692956 32 H 1.090878 2.809427 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616618 34 H 2.714768 1.085744 2.893506 4.194699 3.000955 35 H 2.150346 4.149351 3.528128 1.086882 2.712023 36 H 2.164070 4.222768 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998660 1.088525 2.728509 38 H 3.215818 2.421653 2.686498 3.747832 3.732112 39 H 3.706559 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663725 6.461513 41 H 5.580453 5.721829 3.413911 5.319530 6.971026 42 H 4.941629 2.860260 3.751067 6.230999 5.505673 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784915 7.210849 7.007909 45 H 6.334627 6.780305 8.538403 6.894950 4.845076 46 H 4.522988 5.212746 6.146622 4.512194 3.689294 47 H 8.269174 8.652940 10.348893 8.608941 6.854173 48 H 6.998266 7.509599 8.502976 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402212 4.188429 6.811794 4.132495 4.810810 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707615 1.466548 9.219145 9.076528 25 C 4.522276 4.151358 7.325861 5.119928 4.784045 26 C 9.083251 9.060685 2.503737 10.444413 10.427695 27 C 8.064133 7.477990 2.472177 9.355004 8.845346 28 C 10.270699 10.044788 3.768999 11.622409 11.422490 29 C 9.377957 8.637869 3.748474 10.650238 9.992445 30 C 10.408271 9.860948 4.259104 11.721400 11.230582 31 C 11.749450 11.073396 5.686460 13.046638 12.431118 32 H 2.760818 3.816950 4.306999 3.974933 4.781509 33 H 4.116699 4.454789 3.602461 5.440110 5.705746 34 H 2.947728 4.203391 4.621973 4.235532 5.205815 35 H 4.576346 3.790141 4.033834 5.595144 4.953747 36 H 3.408783 2.926058 5.315650 4.184057 3.783260 37 H 4.576538 4.561198 4.306011 5.529209 5.512100 38 H 3.955208 2.860596 4.879347 5.003841 4.168836 39 H 3.341527 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338353 4.694711 7.039707 4.004203 5.209355 43 H 7.534221 8.247876 2.209274 8.878388 9.507502 44 H 5.391292 4.667079 8.066016 5.860544 5.182449 45 H 9.208000 9.454529 2.733926 10.574691 10.798339 46 H 7.300178 6.520094 2.654665 8.544037 7.873865 47 H 11.200699 11.071993 4.642849 12.562486 12.449446 48 H 9.714038 8.717956 4.613318 10.928724 10.035592 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763749 8.794372 0.000000 24 C 7.858201 2.533826 9.730166 0.000000 25 C 2.084631 7.647183 5.213025 8.084682 0.000000 26 C 8.895722 3.025003 11.030074 1.398391 9.195975 27 C 8.066038 3.762966 9.672796 1.398285 7.950459 28 C 9.966192 4.404189 12.122375 2.416914 10.061412 29 C 9.230767 4.943138 10.896709 2.417045 8.932870 30 C 10.122780 5.206365 12.067111 2.792794 9.945874 31 C 11.372042 6.610483 13.330342 4.220169 11.050792 32 H 4.770402 4.224608 4.818667 5.677302 5.910397 33 H 3.242549 3.771769 6.090678 4.619524 3.878423 34 H 2.644512 4.386051 5.191175 5.900064 4.125571 35 H 6.310423 4.835699 5.722502 4.811631 6.487973 36 H 5.977258 5.788441 4.312077 6.337265 6.423214 37 H 6.866085 4.695512 5.916392 5.335340 7.509510 38 H 3.744332 5.583946 5.055370 5.570189 3.224894 39 H 4.676437 7.180692 3.364805 7.310546 4.233839 40 H 4.580502 8.491041 2.155721 9.946750 5.813581 41 H 5.645337 9.351515 2.135856 9.737065 5.297892 42 H 1.077179 6.805485 4.890333 8.200905 3.141137 43 H 7.495853 1.076215 9.760847 2.939876 8.430392 44 H 3.125130 8.496510 5.740727 8.695961 1.076922 45 H 9.011460 2.729078 11.279744 2.155585 9.531902 46 H 7.465839 4.019535 8.764743 2.137951 7.245495 47 H 10.812175 5.065279 13.112442 3.397099 10.965744 48 H 9.583927 5.880745 11.042266 3.397311 9.067721 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800975 6.111781 8.060187 7.485677 8.364496 33 H 5.684666 4.935826 6.782475 6.166385 6.994906 34 H 6.905706 6.393440 8.135132 7.703948 8.492320 35 H 6.155301 4.567274 7.079525 5.745969 6.908927 36 H 7.641643 6.262163 8.679871 7.488450 8.617479 37 H 6.510012 5.477958 7.585300 6.716399 7.679768 38 H 6.878423 5.241739 7.733335 6.315555 7.492509 39 H 8.692009 6.902657 9.568025 7.970167 9.251653 40 H 11.115096 10.188870 12.341806 11.511520 12.528662 41 H 11.112970 9.373977 12.033267 10.441309 11.732303 42 H 9.172742 8.566266 10.323564 9.787194 10.608058 43 H 2.918232 4.306190 4.251123 5.305738 5.287652 44 H 9.810052 8.420313 10.573014 9.292764 10.339595 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310403 3.326628 0.000000 34 H 9.860028 2.569550 1.773748 0.000000 35 H 8.144490 3.051610 4.221810 4.677294 0.000000 36 H 9.885684 2.507717 4.711255 4.520812 1.771418 37 H 8.978003 2.481676 4.887658 4.824468 1.768631 38 H 8.661097 4.021567 2.530842 3.477142 3.441561 39 H 10.395780 4.260712 4.486808 4.652140 3.443783 40 H 13.880469 4.514211 6.118361 4.702370 6.481133 41 H 12.868360 5.748874 6.554733 6.208336 5.498382 42 H 11.904181 4.686790 3.636822 2.543241 6.701901 43 H 6.621748 5.159314 4.589511 5.146984 5.893660 44 H 11.355626 6.844795 4.764699 5.173444 7.097975 45 H 4.571688 6.838854 5.868025 6.893430 6.637256 46 H 4.588434 5.533691 4.471821 5.918459 3.687673 47 H 2.665327 8.940386 7.657973 8.959219 8.104029 48 H 2.666965 8.006619 6.669970 8.255165 5.947849 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030780 4.588938 2.400738 0.000000 40 H 5.012721 6.203712 5.973803 4.938234 0.000000 41 H 4.425032 6.191364 4.726533 2.496964 4.284237 42 H 6.213051 6.990952 4.555214 5.339176 4.216672 43 H 6.831244 5.669366 6.558942 8.232596 9.327576 44 H 7.099282 8.264027 3.743430 4.593959 6.582533 45 H 7.975062 6.751354 7.385605 9.197422 11.158013 46 H 5.407610 4.834127 4.361557 5.890318 9.428237 47 H 9.673608 8.510757 8.750580 10.620953 13.245282 48 H 7.710664 7.101400 6.423406 7.945948 11.846190 41 42 43 44 45 41 H 0.000000 42 H 6.129693 0.000000 43 H 10.390224 7.451973 0.000000 44 H 5.497807 4.153381 9.283162 0.000000 45 H 11.556152 9.167861 2.260237 10.223861 0.000000 46 H 8.356563 8.027116 4.769045 7.687940 4.279918 47 H 13.081595 11.124431 4.703258 11.485193 2.451355 48 H 10.378802 10.227679 6.322886 9.316545 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472839934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074520556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003478 -0.000002129 2 9 0.000000216 -0.000003815 -0.000001316 3 9 0.000000389 -0.000000408 -0.000001586 4 8 -0.000000009 0.000001517 0.000000460 5 7 -0.000001013 -0.000001888 0.000002848 6 7 0.000000361 0.000000230 -0.000001271 7 7 -0.000000969 -0.000000183 0.000003794 8 7 -0.000001207 -0.000002609 0.000005031 9 7 -0.000000329 0.000005623 0.000001843 10 6 -0.000000020 -0.000000445 -0.000000144 11 6 0.000000470 -0.000000625 -0.000002212 12 6 -0.000000310 -0.000002069 0.000001318 13 6 0.000000146 -0.000000372 -0.000000612 14 6 0.000000911 0.000001025 -0.000003473 15 6 0.000000504 -0.000001090 -0.000001726 16 6 0.000000151 -0.000002088 -0.000001160 17 6 0.000000173 0.000001317 -0.000000347 18 6 0.000000150 -0.000000583 -0.000001029 19 6 0.000000284 -0.000002148 -0.000001516 20 6 0.000000172 0.000001308 -0.000000686 21 6 -0.000001078 -0.000003268 0.000003548 22 6 0.000000271 -0.000002576 -0.000001349 23 6 0.000000369 -0.000000399 -0.000001217 24 6 0.000000200 0.000000736 -0.000000447 25 6 -0.000001352 -0.000000749 0.000005162 26 6 0.000000199 0.000000127 -0.000000378 27 6 0.000000077 0.000002711 -0.000000063 28 6 -0.000000131 0.000001332 0.000000219 29 6 0.000000061 0.000003941 0.000000707 30 6 -0.000000030 0.000003318 0.000000655 31 6 -0.000000099 0.000004657 0.000001212 32 1 0.000000639 -0.000002058 -0.000002740 33 1 -0.000000451 -0.000001724 0.000001715 34 1 -0.000000325 -0.000003463 0.000000604 35 1 0.000000796 0.000002364 -0.000002786 36 1 0.000000989 0.000001353 -0.000003679 37 1 0.000001267 0.000000757 -0.000004829 38 1 -0.000000462 0.000001536 0.000001878 39 1 0.000000104 0.000002678 0.000000057 40 1 0.000000391 -0.000003508 -0.000001914 41 1 0.000000219 0.000002685 -0.000000533 42 1 -0.000000915 -0.000004636 0.000002767 43 1 0.000000209 -0.000003499 -0.000001391 44 1 -0.000001586 0.000000356 0.000006223 45 1 0.000000144 -0.000001391 -0.000000771 46 1 0.000000104 0.000003187 -0.000000007 47 1 -0.000000022 0.000000841 0.000000263 48 1 -0.000000070 0.000005478 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000041 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -4.55D-13 DEPred=-1.52D-11 R= 2.99D-02 Trust test= 2.99D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00164 0.00268 0.00321 0.00374 0.00631 Eigenvalues --- 0.00765 0.01024 0.01385 0.01459 0.01591 Eigenvalues --- 0.01860 0.01918 0.01940 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02222 0.02231 Eigenvalues --- 0.02243 0.02250 0.02255 0.02280 0.02294 Eigenvalues --- 0.02307 0.02316 0.02325 0.02332 0.02484 Eigenvalues --- 0.02518 0.02604 0.02767 0.03186 0.04154 Eigenvalues --- 0.04927 0.05201 0.05531 0.05584 0.05684 Eigenvalues --- 0.05797 0.06079 0.06318 0.06624 0.06887 Eigenvalues --- 0.07972 0.08233 0.08571 0.09262 0.12930 Eigenvalues --- 0.14711 0.15362 0.15760 0.15988 0.15996 Eigenvalues --- 0.16003 0.16004 0.16011 0.16016 0.16030 Eigenvalues --- 0.16067 0.16147 0.16227 0.16960 0.17276 Eigenvalues --- 0.18883 0.19093 0.20793 0.22124 0.22397 Eigenvalues --- 0.22503 0.22811 0.23549 0.23968 0.24345 Eigenvalues --- 0.24741 0.24926 0.24970 0.25092 0.25179 Eigenvalues --- 0.25409 0.25674 0.26002 0.26403 0.27789 Eigenvalues --- 0.28902 0.29646 0.30639 0.31727 0.32799 Eigenvalues --- 0.32970 0.33960 0.34177 0.34490 0.34969 Eigenvalues --- 0.35003 0.35047 0.35306 0.35685 0.35887 Eigenvalues --- 0.35940 0.35977 0.36050 0.36147 0.36160 Eigenvalues --- 0.36205 0.36279 0.36531 0.36600 0.36695 Eigenvalues --- 0.38119 0.40192 0.41909 0.42804 0.42964 Eigenvalues --- 0.43971 0.44705 0.45173 0.46031 0.46488 Eigenvalues --- 0.47232 0.47658 0.47995 0.48297 0.48325 Eigenvalues --- 0.48895 0.49103 0.50426 0.52133 0.53207 Eigenvalues --- 0.54073 0.54234 0.55625 0.57041 0.61719 Eigenvalues --- 0.66028 0.66692 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.05803565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64348611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87249 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24633 D15 -0.17692 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 0.00000 -0.00007 -0.00007 -3.03720 D90 0.10466 -0.00000 0.00000 -0.00007 -0.00007 0.10459 D91 0.11003 -0.00000 0.00000 -0.00007 -0.00007 0.10996 D92 -3.03137 -0.00000 0.00000 -0.00007 -0.00007 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.117063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589727 2.604813 2 9 0 -3.553213 -0.922593 1.742781 3 9 0 -6.929470 -0.949142 -1.488819 4 8 0 -0.781926 0.296183 -1.225489 5 7 0 -2.162969 1.985909 0.796607 6 7 0 1.557651 -1.052116 0.242961 7 7 0 -1.952318 2.722404 -0.314875 8 7 0 -3.770016 3.465082 0.788682 9 7 0 8.637570 0.813680 -1.740345 10 6 0 -1.499930 -0.193387 -0.121940 11 6 0 -0.867507 -1.557388 0.270759 12 6 0 -1.362013 0.809633 1.042964 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484137 -0.937962 15 6 0 0.486264 -1.378409 0.890775 16 6 0 -3.928670 -0.756613 0.453163 17 6 0 -3.409644 -0.235968 -1.795241 18 6 0 2.649080 -0.943731 1.072457 19 6 0 -5.261913 -0.947338 0.151708 20 6 0 -4.738703 -0.418087 -2.151155 21 6 0 -3.256415 2.432405 1.429544 22 6 0 2.388544 -1.197890 2.391555 23 6 0 -5.642526 -0.770700 -1.166590 24 6 0 3.943394 -0.573155 0.490918 25 6 0 -2.940973 3.596734 -0.270608 26 6 0 5.117468 -0.564177 1.250501 27 6 0 4.009621 -0.218129 -0.859923 28 6 0 6.324764 -0.207193 0.682300 29 6 0 5.212700 0.139656 -1.438556 30 6 0 6.379304 0.147857 -0.669336 31 6 0 7.625306 0.515415 -1.260761 32 1 0 -1.527376 -1.994837 1.021244 33 1 0 -0.315932 1.101866 1.117539 34 1 0 -1.683432 0.381058 1.987344 35 1 0 -0.090131 -2.060868 -1.669907 36 1 0 -1.751061 -2.613698 -1.398594 37 1 0 -0.399890 -3.460438 -0.633902 38 1 0 -1.005500 1.237558 -1.313767 39 1 0 -2.679809 0.034334 -2.543594 40 1 0 -5.973246 -1.219437 0.915811 41 1 0 -5.075236 -0.290668 -3.168997 42 1 0 -3.627204 1.983662 2.335889 43 1 0 3.062510 -1.175387 3.230305 44 1 0 -3.059327 4.354101 -1.027013 45 1 0 5.093016 -0.845573 2.293891 46 1 0 3.100971 -0.226744 -1.443289 47 1 0 7.228186 -0.204175 1.274679 48 1 0 5.256854 0.414144 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531197 4.239820 6.277935 0.000000 5 N 4.945541 3.359674 6.046257 2.975118 0.000000 6 N 2.557852 5.327961 8.662614 3.073740 4.835197 7 N 5.860522 4.481385 6.295270 2.843516 1.349886 8 N 7.010916 4.495442 5.886810 4.798696 2.184174 9 N 9.332349 12.796952 15.668552 9.447739 11.156248 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549317 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410599 2.824839 14 C 3.953266 4.165809 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283216 16 C 5.204050 1.353378 3.579548 3.718635 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238447 9.915079 4.311583 5.640452 19 C 6.511871 2.334905 2.339247 4.849051 4.315471 20 C 7.345988 4.101542 2.349503 4.125909 4.593791 21 C 5.787710 3.382635 5.782995 4.211382 1.339997 22 C 1.711771 5.983407 10.096759 5.036581 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608442 11.058024 5.102005 6.627966 25 C 6.977608 4.985267 6.169046 4.057945 2.083026 26 C 4.699343 8.692037 12.360453 6.455510 7.727466 27 C 4.960117 8.029121 10.981511 4.832916 6.760381 28 C 6.069808 9.960464 13.451355 7.375506 8.767233 29 C 6.275437 9.385654 12.190993 6.000454 7.924967 30 C 6.751812 10.277113 13.379029 7.184325 8.859901 31 C 8.175441 11.663979 14.630052 8.410164 10.109671 32 H 2.791835 2.402985 6.047851 3.294280 4.037422 33 H 3.250087 3.869024 7.398554 2.521122 2.072697 34 H 3.180967 2.292465 6.432266 3.337995 2.055081 35 H 4.379221 4.993500 6.931471 2.496353 5.172693 36 H 4.822955 3.996977 5.440111 3.071905 5.113215 37 H 3.908825 4.693903 7.047901 3.822059 5.900636 38 H 5.136280 4.527645 6.317097 0.971578 2.520604 39 H 6.388342 4.477896 4.487694 2.325495 3.902912 40 H 6.928408 2.574598 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749119 5.421266 42 H 5.646090 2.967081 5.842489 4.860720 2.124471 43 H 2.444568 6.785604 11.052646 6.066244 6.574368 44 H 7.932415 5.979898 6.581463 4.657537 3.120478 45 H 4.431103 8.664117 12.603959 6.942952 7.931486 46 H 4.882447 7.410358 10.056523 3.924000 6.133680 47 H 6.770410 10.815443 14.444069 8.406135 9.654989 48 H 7.094788 9.861944 12.302545 6.169367 8.263013 6 7 8 9 10 6 N 0.000000 7 N 5.184406 0.000000 8 N 7.006206 2.252428 0.000000 9 N 7.585509 10.854535 12.937314 0.000000 10 C 3.196775 2.956978 4.400786 10.315150 0.000000 11 C 2.477391 4.453808 5.823917 10.000650 1.553921 12 C 3.553949 2.418860 3.593681 10.379715 1.543397 13 C 4.630224 3.287095 4.147058 11.736192 1.526371 14 C 2.979522 5.374655 6.881581 10.003982 2.538059 15 C 1.293832 4.921071 6.448701 8.841483 2.524844 16 C 5.498293 4.074237 4.237977 12.852535 2.558660 17 C 5.430874 3.614865 4.528167 12.092979 2.539440 18 C 1.375147 6.044676 7.792493 6.845608 4.382224 19 C 6.820979 4.963681 4.701164 14.137774 3.846536 20 C 6.765934 4.582418 4.965884 13.439148 3.828558 21 C 6.060123 2.197218 1.319437 12.415125 3.519535 22 C 2.308266 6.444886 7.889256 7.756890 4.737817 23 C 7.342246 5.152167 5.027050 14.379172 4.311112 24 C 2.445947 6.802165 8.711643 5.379324 5.490865 25 C 6.489467 1.320549 1.351569 11.998674 4.057552 26 C 3.731691 7.951975 9.769114 4.820246 6.768386 27 C 2.814968 6.669973 8.763943 4.822622 5.558812 28 C 4.861304 8.836684 10.742509 3.501494 7.865928 29 C 4.196094 7.698749 9.834034 3.503586 6.848635 30 C 5.051787 8.727535 10.776757 2.586531 7.905594 31 C 6.444747 9.874026 11.947975 1.159155 9.223299 32 H 3.318409 4.921194 5.907134 10.901388 2.133739 33 H 2.985772 2.712142 4.198051 9.402965 2.148451 34 H 3.949871 3.294604 3.911755 10.982072 2.193796 35 H 2.718792 5.308818 7.079713 9.189164 2.805569 36 H 4.010090 5.448756 6.768451 10.944741 2.747875 37 H 3.225038 6.382739 7.832262 10.058229 3.485085 38 H 3.773029 2.024604 4.126100 9.661803 1.926789 39 H 5.186649 3.566813 4.905369 11.372583 2.703402 40 H 7.562746 5.763728 5.178330 14.988818 4.705344 41 H 7.497763 5.193961 5.610034 13.831185 4.698599 42 H 6.362312 3.221417 2.146823 12.977257 3.912258 43 H 3.347241 7.273898 8.612717 7.729491 5.746106 44 H 7.221946 2.096436 2.142938 12.241766 4.891884 45 H 4.092405 8.317022 9.969992 5.620680 7.051846 46 H 2.430331 5.958735 8.113059 5.641334 4.787000 47 H 5.825669 9.765921 11.604314 3.480339 8.839156 48 H 4.823140 7.873960 10.074416 3.484222 7.183030 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706361 4.807466 2.431242 4.633206 6.121752 21 C 4.792506 2.524201 3.430300 5.995368 5.368446 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510373 6.982251 5.285702 3.572124 25 C 5.581874 3.462156 4.001744 6.490157 6.151976 26 C 6.145429 6.626772 8.271411 6.570702 4.715976 27 C 5.182513 5.790659 6.990129 5.292926 4.101858 28 C 7.329472 7.762123 9.367883 7.628175 5.958463 29 C 6.539927 7.059297 8.253781 6.554724 5.483567 30 C 7.503860 7.955998 9.365214 7.626014 6.284215 31 C 8.875243 9.282544 10.661070 8.923807 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714769 1.085744 2.893504 4.194699 3.000961 35 H 2.150346 4.149353 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421653 2.686499 3.747834 3.732110 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663719 6.461514 41 H 5.580455 5.721827 3.413911 5.319531 6.971027 42 H 4.941632 2.860260 3.751070 6.231001 5.505678 43 H 4.934560 5.319885 7.125692 5.813690 3.485923 44 H 6.436924 4.441727 4.784918 7.210851 7.007910 45 H 6.334634 6.780260 8.538388 6.894984 4.845081 46 H 4.522985 5.212845 6.146662 4.512140 3.689292 47 H 8.269178 8.652920 10.348885 8.608961 6.854176 48 H 6.998264 7.509686 8.503012 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402217 4.188429 6.811804 4.132500 4.810810 22 C 6.622633 7.216200 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707619 1.466548 9.219152 9.076531 25 C 4.522280 4.151358 7.325868 5.119933 4.784045 26 C 9.083248 9.060680 2.503737 10.444411 10.427691 27 C 8.064156 7.478010 2.472178 9.355024 8.845363 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377982 8.637890 3.748475 10.650259 9.992463 30 C 10.408285 9.860958 4.259105 11.721412 11.230591 31 C 11.749466 11.073408 5.686461 13.046652 12.431128 32 H 2.760820 3.816954 4.306999 3.974935 4.781514 33 H 4.116699 4.454789 3.602471 5.440110 5.705745 34 H 2.947727 4.203389 4.621985 4.235531 5.205813 35 H 4.576340 3.790137 4.033836 5.595137 4.953742 36 H 3.408776 2.926060 5.315650 4.184049 3.783261 37 H 4.576535 4.561199 4.306007 5.529206 5.512101 38 H 3.955209 2.860595 4.879348 5.003842 4.168835 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338359 4.694712 7.039718 4.004208 5.209356 43 H 7.534221 8.247873 2.209275 8.878389 9.507500 44 H 5.391296 4.667080 8.066023 5.860548 5.182449 45 H 9.207986 9.454515 2.733927 10.574680 10.798328 46 H 7.300215 6.520127 2.654666 8.544067 7.873892 47 H 11.200693 11.071986 4.642849 12.562481 12.449440 48 H 9.714072 8.717987 4.613319 10.928753 10.035618 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763751 8.794372 0.000000 24 C 7.858223 2.533826 9.730171 0.000000 25 C 2.084631 7.647175 5.213027 8.084703 0.000000 26 C 8.895700 3.025000 11.030071 1.398391 9.195947 27 C 8.066119 3.762969 9.672813 1.398285 7.950549 28 C 9.966184 4.404187 12.122374 2.416914 10.061400 29 C 9.230851 4.943141 10.896727 2.417045 8.932966 30 C 10.122822 5.206367 12.067121 2.792795 9.945919 31 C 11.372090 6.610485 13.330354 4.220170 11.050845 32 H 4.770404 4.224607 4.818671 5.677302 5.910398 33 H 3.242548 3.771761 6.090677 4.619547 3.878422 34 H 2.644512 4.386052 5.191172 5.900084 4.125571 35 H 6.310424 4.835704 5.722496 4.811630 6.487974 36 H 5.977259 5.788444 4.312073 6.337263 6.423217 37 H 6.866087 4.695517 5.916392 5.335329 7.509512 38 H 3.744334 5.583937 5.055370 5.570200 3.224896 39 H 4.676436 7.180688 3.364805 7.310549 4.233837 40 H 4.580507 8.491043 2.155722 9.946757 5.813586 41 H 5.645336 9.351514 2.135856 9.737067 5.297890 42 H 1.077179 6.805482 4.890336 8.200926 3.141137 43 H 7.495847 1.076215 9.760846 2.939877 8.430383 44 H 3.125130 8.496500 5.740730 8.695981 1.076922 45 H 9.011394 2.729073 11.279734 2.155586 9.531827 46 H 7.465962 4.019540 8.764770 2.137951 7.245637 47 H 10.812141 5.065276 13.112436 3.397100 10.965702 48 H 9.584047 5.880749 11.042292 3.397311 9.067863 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060190 7.485674 8.364496 33 H 5.684648 4.935905 6.782471 6.166461 6.994944 34 H 6.905697 6.393498 8.135133 7.704006 8.492352 35 H 6.155319 4.567245 7.079538 5.745942 6.908921 36 H 7.641659 6.262138 8.679881 7.488427 8.617473 37 H 6.510034 5.477904 7.585312 6.716347 7.679747 38 H 6.878406 5.241797 7.733327 6.315614 7.492534 39 H 8.692003 6.902677 9.568022 7.970188 9.251662 40 H 11.115095 10.188890 12.341807 11.511541 12.528674 41 H 11.112966 9.373991 12.033265 10.441324 11.732310 42 H 9.172723 8.566341 10.323559 9.787272 10.608098 43 H 2.918227 4.306196 4.251121 5.305744 5.287655 44 H 9.810022 8.420406 10.573000 9.292866 10.339641 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310445 3.326625 0.000000 34 H 9.860063 2.569548 1.773748 0.000000 35 H 8.144483 3.051610 4.221815 4.677295 0.000000 36 H 9.885677 2.507716 4.711257 4.520809 1.771418 37 H 8.977980 2.481677 4.887659 4.824469 1.768631 38 H 8.661126 4.021567 2.530842 3.477142 3.441562 39 H 10.395792 4.260716 4.486806 4.652138 3.443782 40 H 13.880482 4.514213 6.118361 4.702368 6.481125 41 H 12.868369 5.748880 6.554732 6.208333 5.498378 42 H 11.904227 4.686792 3.636820 2.543241 6.701903 43 H 6.621751 5.159313 4.589503 5.146984 5.893666 44 H 11.355683 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838862 5.867968 6.893391 6.637292 46 H 4.588434 5.533685 4.471942 5.918545 3.687614 47 H 2.665328 8.940390 7.657948 8.959204 8.104052 48 H 2.666965 8.006613 6.670073 8.255243 5.947805 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030787 4.588942 2.400736 0.000000 40 H 5.012712 6.203708 5.973804 4.938234 0.000000 41 H 4.425035 6.191366 4.726532 2.496964 4.284237 42 H 6.213051 6.990954 4.555215 5.339175 4.216679 43 H 6.831246 5.669371 6.558933 8.232592 9.327578 44 H 7.099286 8.264029 3.743431 4.593957 6.582539 45 H 7.975093 6.751408 7.385562 9.197408 11.158003 46 H 5.407565 4.834036 4.361658 5.890352 9.428266 47 H 9.673628 8.510786 8.750556 10.620945 13.245277 48 H 7.710626 7.101324 6.423492 7.945979 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129693 0.000000 43 H 10.390222 7.451970 0.000000 44 H 5.497805 4.153381 9.283151 0.000000 45 H 11.556142 9.167801 2.260222 10.223782 0.000000 46 H 8.356585 8.027229 4.769054 7.688088 4.279919 47 H 13.081588 11.124401 4.703252 11.485148 2.451354 48 H 10.378824 10.227789 6.322894 9.316698 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463008458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064689204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3124 2847. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000003464 -0.000002196 2 9 0.000000188 -0.000003821 -0.000001433 3 9 0.000000403 -0.000000421 -0.000001557 4 8 0.000000038 0.000001522 0.000000475 5 7 -0.000000615 -0.000002164 0.000002717 6 7 0.000000446 0.000000239 -0.000001234 7 7 -0.000001139 -0.000000326 0.000004099 8 7 -0.000001344 -0.000002449 0.000004600 9 7 -0.000000215 0.000005721 0.000001736 10 6 -0.000000004 -0.000000384 -0.000000149 11 6 0.000000544 -0.000000707 -0.000002096 12 6 -0.000000390 -0.000001885 0.000001311 13 6 0.000000121 -0.000000371 -0.000000671 14 6 0.000000900 0.000001013 -0.000003451 15 6 0.000000330 -0.000001106 -0.000001663 16 6 0.000000177 -0.000002115 -0.000000967 17 6 0.000000152 0.000001295 -0.000000380 18 6 0.000000228 -0.000000580 -0.000001055 19 6 0.000000387 -0.000002148 -0.000001403 20 6 0.000000212 0.000001322 -0.000000671 21 6 -0.000000858 -0.000003264 0.000003555 22 6 0.000000358 -0.000002518 -0.000001494 23 6 0.000000267 -0.000000368 -0.000001415 24 6 0.000000137 0.000000731 -0.000000454 25 6 -0.000001493 -0.000000515 0.000005291 26 6 0.000000125 0.000000079 -0.000000431 27 6 0.000000089 0.000002747 0.000000022 28 6 -0.000000021 0.000001319 0.000000210 29 6 -0.000000050 0.000003980 0.000000705 30 6 -0.000000041 0.000003331 0.000000663 31 6 -0.000000223 0.000004526 0.000001384 32 1 0.000000622 -0.000002025 -0.000002787 33 1 -0.000000523 -0.000001732 0.000001716 34 1 -0.000000294 -0.000003485 0.000000587 35 1 0.000000821 0.000002381 -0.000002825 36 1 0.000000998 0.000001359 -0.000003682 37 1 0.000001263 0.000000774 -0.000004828 38 1 -0.000000458 0.000001482 0.000001872 39 1 0.000000078 0.000002655 0.000000086 40 1 0.000000333 -0.000003511 -0.000001903 41 1 0.000000224 0.000002674 -0.000000524 42 1 -0.000000947 -0.000004692 0.000002896 43 1 0.000000237 -0.000003497 -0.000001376 44 1 -0.000001569 0.000000313 0.000006239 45 1 0.000000143 -0.000001456 -0.000000776 46 1 0.000000134 0.000003218 0.000000011 47 1 -0.000000034 0.000000816 0.000000234 48 1 -0.000000062 0.000005508 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000043 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= 2.32D-11 DEPred=-2.12D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00169 0.00245 0.00340 0.00380 0.00632 Eigenvalues --- 0.00764 0.01024 0.01384 0.01463 0.01591 Eigenvalues --- 0.01862 0.01919 0.01940 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02250 0.02255 0.02279 0.02294 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02486 Eigenvalues --- 0.02519 0.02605 0.02768 0.03190 0.04149 Eigenvalues --- 0.04924 0.05202 0.05533 0.05591 0.05684 Eigenvalues --- 0.05797 0.06077 0.06342 0.06752 0.06910 Eigenvalues --- 0.07958 0.08251 0.08573 0.09273 0.12887 Eigenvalues --- 0.14703 0.15415 0.15768 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16011 0.16016 0.16031 Eigenvalues --- 0.16067 0.16149 0.16228 0.16966 0.17276 Eigenvalues --- 0.18876 0.19108 0.20860 0.22127 0.22435 Eigenvalues --- 0.22505 0.22799 0.23553 0.23953 0.24355 Eigenvalues --- 0.24745 0.24929 0.24979 0.25093 0.25189 Eigenvalues --- 0.25414 0.25669 0.25998 0.26381 0.27813 Eigenvalues --- 0.28902 0.29654 0.30681 0.31751 0.32846 Eigenvalues --- 0.32992 0.33965 0.34199 0.34496 0.34969 Eigenvalues --- 0.35003 0.35044 0.35303 0.35690 0.35888 Eigenvalues --- 0.35940 0.35974 0.36050 0.36144 0.36161 Eigenvalues --- 0.36203 0.36283 0.36528 0.36603 0.36704 Eigenvalues --- 0.38105 0.40248 0.41918 0.42826 0.42972 Eigenvalues --- 0.43985 0.44599 0.45216 0.46059 0.46568 Eigenvalues --- 0.47250 0.47726 0.48003 0.48317 0.48343 Eigenvalues --- 0.48902 0.49106 0.50436 0.52128 0.53189 Eigenvalues --- 0.54047 0.54232 0.55821 0.57066 0.61723 Eigenvalues --- 0.66030 0.66772 1.28950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.20326115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68909148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00000 -0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13165 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00006 0.00006 -3.03714 D90 0.10459 0.00000 0.00000 0.00006 0.00006 0.10465 D91 0.10996 0.00000 0.00000 0.00007 0.00007 0.11002 D92 -3.03144 0.00000 0.00000 0.00007 0.00007 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.987744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589743 2.604820 2 9 0 -3.553208 -0.922569 1.742791 3 9 0 -6.929474 -0.949138 -1.488799 4 8 0 -0.781924 0.296159 -1.225500 5 7 0 -2.162951 1.985913 0.796583 6 7 0 1.557646 -1.052120 0.242969 7 7 0 -1.952300 2.722396 -0.314907 8 7 0 -3.769994 3.465090 0.788643 9 7 0 8.637549 0.813733 -1.740336 10 6 0 -1.499927 -0.193396 -0.121944 11 6 0 -0.867511 -1.557396 0.270768 12 6 0 -1.362001 0.809635 1.042950 13 6 0 -2.968106 -0.399167 -0.485150 14 6 0 -0.773082 -2.484156 -0.937945 15 6 0 0.486261 -1.378417 0.890784 16 6 0 -3.928668 -0.756602 0.453172 17 6 0 -3.409646 -0.235987 -1.795240 18 6 0 2.649077 -0.943740 1.072463 19 6 0 -5.261913 -0.947324 0.151722 20 6 0 -4.738707 -0.418103 -2.151148 21 6 0 -3.256395 2.432419 1.429516 22 6 0 2.388544 -1.197905 2.391561 23 6 0 -5.642529 -0.770699 -1.166576 24 6 0 3.943389 -0.573156 0.490924 25 6 0 -2.940952 3.596729 -0.270649 26 6 0 5.117476 -0.564251 1.250487 27 6 0 4.009597 -0.218047 -0.859897 28 6 0 6.324768 -0.207253 0.682286 29 6 0 5.212673 0.139753 -1.438528 30 6 0 6.379290 0.147883 -0.669327 31 6 0 7.625289 0.515455 -1.260751 32 1 0 -1.527383 -1.994835 1.021256 33 1 0 -0.315918 1.101863 1.117517 34 1 0 -1.683419 0.381071 1.987335 35 1 0 -0.090132 -2.060897 -1.669891 36 1 0 -1.751067 -2.613716 -1.398579 37 1 0 -0.399902 -3.460457 -0.633875 38 1 0 -1.005493 1.237534 -1.313787 39 1 0 -2.679811 0.034302 -2.543598 40 1 0 -5.973246 -1.219410 0.915831 41 1 0 -5.075242 -0.290695 -3.168990 42 1 0 -3.627184 1.983687 2.335866 43 1 0 3.062512 -1.175400 3.230309 44 1 0 -3.059304 4.354088 -1.027063 45 1 0 5.093037 -0.845719 2.293857 46 1 0 3.100936 -0.226608 -1.443246 47 1 0 7.228202 -0.204293 1.274649 48 1 0 5.256813 0.414306 -2.482551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531208 4.239820 6.277935 0.000000 5 N 4.945556 3.359672 6.046259 2.975118 0.000000 6 N 2.557852 5.327953 8.662612 3.073735 4.835181 7 N 5.860538 4.481384 6.295272 2.843516 1.349886 8 N 7.010931 4.495437 5.886805 4.798694 2.184174 9 N 9.332348 12.796932 15.668541 9.447719 11.156198 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549331 2.879531 6.363945 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953260 4.165814 6.368743 2.795160 4.992178 15 C 1.744968 4.153435 7.799989 2.981804 4.283213 16 C 5.204052 1.353378 3.579548 3.718635 3.279798 17 C 6.195075 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238440 9.915076 4.311583 5.640442 19 C 6.511871 2.334905 2.339247 4.849051 4.315472 20 C 7.345991 4.101542 2.349503 4.125909 4.593793 21 C 5.787724 3.382630 5.782993 4.211381 1.339997 22 C 1.711771 5.983404 10.096759 5.036588 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608431 11.058020 5.101999 6.627944 25 C 6.977624 4.985264 6.169045 4.057943 2.083026 26 C 4.699344 8.692038 12.360455 6.455520 7.727482 27 C 4.960114 8.029095 10.981498 4.832882 6.760304 28 C 6.069808 9.960460 13.451355 7.375510 8.767235 29 C 6.275435 9.385627 12.190978 6.000420 7.924888 30 C 6.751811 10.277097 13.379021 7.184309 8.859861 31 C 8.175440 11.663961 14.630043 8.410146 10.109624 32 H 2.791835 2.402985 6.047847 3.294280 4.037423 33 H 3.250106 3.869023 7.398555 2.521121 2.072697 34 H 3.180978 2.292464 6.432267 3.337995 2.055081 35 H 4.379214 4.993505 6.931479 2.496352 5.172693 36 H 4.822951 3.996986 5.440116 3.071899 5.113216 37 H 3.908814 4.693906 7.047902 3.822058 5.900636 38 H 5.136294 4.527644 6.317097 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902914 40 H 6.928407 2.574599 2.601858 5.816535 4.980629 41 H 8.294220 5.180873 2.587425 4.749119 5.421269 42 H 5.646102 2.967075 5.842487 4.860719 2.124471 43 H 2.444569 6.785601 11.052645 6.066252 6.574373 44 H 7.932431 5.979895 6.581461 4.657534 3.120479 45 H 4.431104 8.664129 12.603966 6.942977 7.931540 46 H 4.882443 7.410319 10.056503 3.923939 6.133563 47 H 6.770412 10.815447 14.444073 8.406147 9.655014 48 H 7.094786 9.861908 12.302525 6.169318 8.262903 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006190 2.252428 0.000000 9 N 7.585507 10.854479 12.937254 0.000000 10 C 3.196768 2.956978 4.400783 10.315130 0.000000 11 C 2.477391 4.453808 5.823914 10.000647 1.553921 12 C 3.553933 2.418859 3.593681 10.379676 1.543397 13 C 4.630220 3.287095 4.147054 11.736176 1.526371 14 C 2.979526 5.374654 6.881578 10.003992 2.538059 15 C 1.293832 4.921070 6.448698 8.841482 2.524843 16 C 5.498287 4.074236 4.237971 12.852519 2.558660 17 C 5.430871 3.614868 4.528164 12.092966 2.539440 18 C 1.375147 6.044668 7.792484 6.845607 4.382221 19 C 6.820975 4.963681 4.701158 14.137759 3.846536 20 C 6.765932 4.582421 4.965880 13.439137 3.828558 21 C 6.060107 2.197217 1.319437 12.415071 3.519533 22 C 2.308266 6.444893 7.889262 7.756888 4.737821 23 C 7.342244 5.152169 5.027045 14.379160 4.311112 24 C 2.445947 6.802144 8.711621 5.379323 5.490857 25 C 6.489452 1.320549 1.351569 11.998613 4.057550 26 C 3.731688 7.951996 9.769136 4.820246 6.768392 27 C 2.814970 6.669890 8.763859 4.822621 5.558781 28 C 4.861301 8.836690 10.742516 3.501494 7.865929 29 C 4.196095 7.698662 9.833945 3.503585 6.848605 30 C 5.051786 8.727492 10.776712 2.586531 7.905578 31 C 6.444746 9.873976 11.947922 1.159155 9.223281 32 H 3.318410 4.921194 5.907131 10.901388 2.133739 33 H 2.985753 2.712142 4.198052 9.402920 2.148450 34 H 3.949855 3.294604 3.911756 10.982035 2.193796 35 H 2.718793 5.308817 7.079711 9.189171 2.805570 36 H 4.010092 5.448754 6.768448 10.944749 2.747874 37 H 3.225049 6.382738 7.832259 10.058254 3.485085 38 H 3.773021 2.024603 4.126098 9.661770 1.926789 39 H 5.186647 3.566816 4.905368 11.372571 2.703401 40 H 7.562742 5.763728 5.178324 14.988803 4.705344 41 H 7.497762 5.193965 5.610031 13.831176 4.698599 42 H 6.362296 3.221417 2.146823 12.977206 3.912256 43 H 3.347241 7.273906 8.612724 7.729489 5.746110 44 H 7.221932 2.096436 2.142938 12.241701 4.891882 45 H 4.092399 8.317082 9.970058 5.620681 7.051865 46 H 2.430336 5.958604 8.112931 5.641334 4.786949 47 H 5.825665 9.765951 11.604348 3.480340 8.839165 48 H 4.823142 7.873834 10.074286 3.484221 7.182988 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868240 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857121 4.479928 17 C 3.532274 3.652601 1.392092 3.569410 4.868055 18 C 3.658645 4.377664 5.854525 4.257440 2.213533 19 C 4.438145 4.369269 2.442874 4.868145 5.811502 20 C 4.706360 4.807468 2.431242 4.633208 6.121751 21 C 4.792504 2.524201 3.430297 5.995367 5.368443 22 C 3.902421 4.462684 6.132466 4.768220 2.429732 23 C 5.048331 5.069752 2.784766 5.167178 6.493390 24 C 4.915481 5.510354 6.982245 5.285705 3.572123 25 C 5.581872 3.462155 4.001741 6.490155 6.151975 26 C 6.145426 6.626783 8.271416 6.570688 4.715974 27 C 5.182513 5.790597 6.990106 5.292954 4.101858 28 C 7.329469 7.762123 9.367884 7.628165 5.958462 29 C 6.539927 7.059236 8.253757 6.554749 5.483567 30 C 7.503858 7.955966 9.365201 7.626022 6.284213 31 C 8.875242 9.282508 10.661055 8.923816 7.692956 32 H 1.090878 2.809427 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616618 34 H 2.714768 1.085744 2.893505 4.194699 3.000955 35 H 2.150346 4.149351 3.528129 1.086882 2.712022 36 H 2.164070 4.222768 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421653 2.686499 3.747832 3.732112 39 H 3.706560 3.898857 2.123256 3.543496 4.880037 40 H 5.157409 5.039521 3.415613 5.663725 6.461512 41 H 5.580454 5.721829 3.413911 5.319531 6.971027 42 H 4.941629 2.860260 3.751067 6.231000 5.505673 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436922 4.441727 4.784916 7.210848 7.007908 45 H 6.334628 6.780301 8.538402 6.894952 4.845077 46 H 4.522987 5.212751 6.146624 4.512191 3.689293 47 H 8.269174 8.652937 10.348892 8.608942 6.854173 48 H 6.998266 7.509603 8.502979 6.866333 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402213 4.188428 6.811794 4.132496 4.810809 22 C 6.622633 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874284 7.707616 1.466548 9.219145 9.076528 25 C 4.522277 4.151357 7.325860 5.119930 4.784045 26 C 9.083250 9.060685 2.503737 10.444412 10.427695 27 C 8.064134 7.477992 2.472177 9.355005 8.845348 28 C 10.270698 10.044789 3.768999 11.622409 11.422491 29 C 9.377958 8.637871 3.748474 10.650239 9.992447 30 C 10.408271 9.860949 4.259104 11.721400 11.230583 31 C 11.749450 11.073397 5.686460 13.046638 12.431119 32 H 2.760817 3.816950 4.306999 3.974932 4.781509 33 H 4.116699 4.454789 3.602460 5.440110 5.705746 34 H 2.947728 4.203390 4.621973 4.235532 5.205815 35 H 4.576347 3.790143 4.033834 5.595145 4.953749 36 H 3.408784 2.926059 5.315650 4.184058 3.783262 37 H 4.576537 4.561199 4.306011 5.529209 5.512101 38 H 3.955208 2.860596 4.879347 5.003841 4.168836 39 H 3.341527 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338355 4.694711 7.039707 4.004204 5.209355 43 H 7.534220 8.247876 2.209274 8.878387 9.507502 44 H 5.391293 4.667079 8.066015 5.860545 5.182448 45 H 9.207998 9.454528 2.733926 10.574689 10.798338 46 H 7.300180 6.520097 2.654665 8.544039 7.873868 47 H 11.200697 11.071993 4.642849 12.562485 12.449446 48 H 9.714040 8.717958 4.613318 10.928726 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763749 8.794372 0.000000 24 C 7.858201 2.533826 9.730167 0.000000 25 C 2.084631 7.647182 5.213026 8.084681 0.000000 26 C 8.895718 3.025003 11.030074 1.398391 9.195970 27 C 8.066041 3.762966 9.672798 1.398286 7.950463 28 C 9.966188 4.404188 12.122375 2.416914 10.061408 29 C 9.230770 4.943138 10.896710 2.417045 8.932873 30 C 10.122780 5.206366 12.067112 2.792794 9.945873 31 C 11.372041 6.610483 13.330343 4.220169 11.050791 32 H 4.770403 4.224608 4.818667 5.677302 5.910397 33 H 3.242549 3.771768 6.090678 4.619524 3.878423 34 H 2.644512 4.386051 5.191174 5.900064 4.125571 35 H 6.310423 4.835699 5.722504 4.811630 6.487973 36 H 5.977258 5.788441 4.312078 6.337265 6.423214 37 H 6.866085 4.695512 5.916393 5.335341 7.509510 38 H 3.744332 5.583946 5.055370 5.570189 3.224894 39 H 4.676436 7.180692 3.364805 7.310547 4.233837 40 H 4.580503 8.491040 2.155721 9.946750 5.813582 41 H 5.645336 9.351516 2.135856 9.737066 5.297891 42 H 1.077179 6.805484 4.890333 8.200904 3.141137 43 H 7.495852 1.076215 9.760846 2.939876 8.430391 44 H 3.125130 8.496508 5.740728 8.695960 1.076922 45 H 9.011453 2.729078 11.279743 2.155585 9.531894 46 H 7.465845 4.019535 8.764746 2.137951 7.245502 47 H 10.812169 5.065279 13.112441 3.397099 10.965738 48 H 9.583933 5.880745 11.042268 3.397311 9.067727 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111780 8.060188 7.485677 8.364496 33 H 5.684663 4.935829 6.782472 6.166388 6.994906 34 H 6.905704 6.393442 8.135130 7.703950 8.492321 35 H 6.155302 4.567271 7.079525 5.745967 6.908926 36 H 7.641645 6.262161 8.679871 7.488448 8.617479 37 H 6.510015 5.477956 7.585302 6.716397 7.679768 38 H 6.878422 5.241743 7.733334 6.315558 7.492509 39 H 8.692009 6.902660 9.568026 7.970170 9.251654 40 H 11.115095 10.188871 12.341805 11.511521 12.528662 41 H 11.112970 9.373980 12.033267 10.441311 11.732305 42 H 9.172738 8.566269 10.323561 9.787197 10.608058 43 H 2.918232 4.306191 4.251123 5.305738 5.287652 44 H 9.810047 8.420317 10.573009 9.292768 10.339594 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310403 3.326628 0.000000 34 H 9.860028 2.569550 1.773748 0.000000 35 H 8.144489 3.051610 4.221810 4.677294 0.000000 36 H 9.885684 2.507717 4.711254 4.520811 1.771418 37 H 8.978003 2.481676 4.887657 4.824468 1.768631 38 H 8.661097 4.021567 2.530842 3.477142 3.441561 39 H 10.395782 4.260712 4.486807 4.652139 3.443786 40 H 13.880469 4.514211 6.118361 4.702369 6.481134 41 H 12.868362 5.748875 6.554733 6.208335 5.498385 42 H 11.904180 4.686791 3.636822 2.543241 6.701902 43 H 6.621748 5.159314 4.589510 5.146984 5.893660 44 H 11.355626 6.844795 4.764699 5.173444 7.097975 45 H 4.571688 6.838855 5.868019 6.893426 6.637258 46 H 4.588434 5.533690 4.471827 5.918463 3.687669 47 H 2.665327 8.940387 7.657969 8.959216 8.104030 48 H 2.666965 8.006619 6.669975 8.255169 5.947846 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785409 0.000000 39 H 3.030781 4.588940 2.400737 0.000000 40 H 5.012722 6.203712 5.973804 4.938234 0.000000 41 H 4.425034 6.191365 4.726533 2.496964 4.284237 42 H 6.213052 6.990953 4.555214 5.339175 4.216674 43 H 6.831244 5.669366 6.558942 8.232597 9.327575 44 H 7.099281 8.264026 3.743429 4.593957 6.582535 45 H 7.975064 6.751359 7.385601 9.197422 11.158011 46 H 5.407606 4.834121 4.361563 5.890321 9.428238 47 H 9.673610 8.510761 8.750577 10.620954 13.245280 48 H 7.710661 7.101396 6.423410 7.945951 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129692 0.000000 43 H 10.390225 7.451972 0.000000 44 H 5.497806 4.153381 9.283161 0.000000 45 H 11.556152 9.167855 2.260236 10.223853 0.000000 46 H 8.356566 8.027122 4.769046 7.687948 4.279918 47 H 13.081595 11.124426 4.703258 11.485186 2.451355 48 H 10.378805 10.227684 6.322887 9.316552 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472569746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074250374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2965 2554. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000003495 -0.000002152 2 9 0.000000208 -0.000003801 -0.000001324 3 9 0.000000331 -0.000000415 -0.000001603 4 8 -0.000000002 0.000001511 0.000000473 5 7 -0.000001194 -0.000001804 0.000002907 6 7 0.000000281 0.000000205 -0.000001264 7 7 -0.000000888 -0.000000223 0.000003791 8 7 -0.000001258 -0.000002674 0.000005114 9 7 -0.000000355 0.000005618 0.000001855 10 6 -0.000000051 -0.000000506 -0.000000097 11 6 0.000000486 -0.000000623 -0.000002228 12 6 -0.000000300 -0.000002089 0.000001317 13 6 0.000000141 -0.000000369 -0.000000651 14 6 0.000000928 0.000001061 -0.000003455 15 6 0.000000559 -0.000001069 -0.000001745 16 6 0.000000201 -0.000002081 -0.000001183 17 6 0.000000216 0.000001322 -0.000000279 18 6 0.000000143 -0.000000577 -0.000001142 19 6 0.000000239 -0.000002155 -0.000001528 20 6 0.000000159 0.000001310 -0.000000704 21 6 -0.000000968 -0.000003292 0.000003543 22 6 0.000000246 -0.000002580 -0.000001269 23 6 0.000000439 -0.000000397 -0.000001166 24 6 0.000000219 0.000000751 -0.000000482 25 6 -0.000001338 -0.000000730 0.000005133 26 6 0.000000165 0.000000124 -0.000000368 27 6 0.000000062 0.000002687 -0.000000010 28 6 -0.000000109 0.000001344 0.000000209 29 6 0.000000073 0.000003951 0.000000684 30 6 -0.000000053 0.000003322 0.000000659 31 6 -0.000000046 0.000004659 0.000001189 32 1 0.000000648 -0.000002057 -0.000002748 33 1 -0.000000465 -0.000001719 0.000001715 34 1 -0.000000314 -0.000003438 0.000000582 35 1 0.000000776 0.000002348 -0.000002775 36 1 0.000000993 0.000001354 -0.000003678 37 1 0.000001268 0.000000760 -0.000004836 38 1 -0.000000458 0.000001538 0.000001867 39 1 0.000000092 0.000002672 0.000000048 40 1 0.000000398 -0.000003509 -0.000001916 41 1 0.000000221 0.000002686 -0.000000537 42 1 -0.000000896 -0.000004616 0.000002699 43 1 0.000000230 -0.000003495 -0.000001359 44 1 -0.000001593 0.000000383 0.000006201 45 1 0.000000147 -0.000001394 -0.000000768 46 1 0.000000106 0.000003187 -0.000000008 47 1 -0.000000010 0.000000842 0.000000267 48 1 -0.000000066 0.000005473 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= -2.73D-11 DEPred=-1.99D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00269 0.00323 0.00376 0.00632 Eigenvalues --- 0.00763 0.01023 0.01381 0.01459 0.01591 Eigenvalues --- 0.01860 0.01919 0.01940 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02222 0.02231 Eigenvalues --- 0.02243 0.02250 0.02255 0.02280 0.02296 Eigenvalues --- 0.02307 0.02316 0.02325 0.02332 0.02487 Eigenvalues --- 0.02518 0.02603 0.02772 0.03189 0.04158 Eigenvalues --- 0.04928 0.05206 0.05527 0.05584 0.05684 Eigenvalues --- 0.05797 0.06074 0.06311 0.06655 0.06906 Eigenvalues --- 0.07973 0.08245 0.08581 0.09264 0.12946 Eigenvalues --- 0.14747 0.15381 0.15756 0.15988 0.15996 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16030 Eigenvalues --- 0.16067 0.16150 0.16225 0.16962 0.17273 Eigenvalues --- 0.18887 0.19089 0.20868 0.22124 0.22415 Eigenvalues --- 0.22527 0.22828 0.23554 0.23982 0.24349 Eigenvalues --- 0.24745 0.24933 0.24976 0.25092 0.25181 Eigenvalues --- 0.25412 0.25671 0.25995 0.26408 0.27802 Eigenvalues --- 0.28926 0.29651 0.30651 0.31719 0.32818 Eigenvalues --- 0.32965 0.33959 0.34181 0.34480 0.34969 Eigenvalues --- 0.35004 0.35045 0.35308 0.35685 0.35886 Eigenvalues --- 0.35941 0.35977 0.36050 0.36148 0.36161 Eigenvalues --- 0.36202 0.36282 0.36534 0.36607 0.36694 Eigenvalues --- 0.38116 0.40165 0.41917 0.42820 0.42974 Eigenvalues --- 0.44006 0.44734 0.45159 0.46033 0.46496 Eigenvalues --- 0.47234 0.47649 0.48002 0.48314 0.48326 Eigenvalues --- 0.48894 0.49106 0.50440 0.52136 0.53223 Eigenvalues --- 0.54088 0.54232 0.55678 0.57041 0.61726 Eigenvalues --- 0.66030 0.66690 1.29007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.62187431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83778830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87249 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17692 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 -0.00006 -0.00006 -3.03720 D90 0.10465 -0.00000 0.00000 -0.00006 -0.00006 0.10459 D91 0.11002 -0.00000 0.00000 -0.00006 -0.00006 0.10996 D92 -3.03137 -0.00000 0.00000 -0.00006 -0.00006 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.087631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589724 2.604814 2 9 0 -3.553213 -0.922594 1.742781 3 9 0 -6.929469 -0.949143 -1.488820 4 8 0 -0.781926 0.296184 -1.225488 5 7 0 -2.162970 1.985910 0.796608 6 7 0 1.557651 -1.052115 0.242961 7 7 0 -1.952318 2.722406 -0.314873 8 7 0 -3.770018 3.465081 0.788680 9 7 0 8.637570 0.813677 -1.740347 10 6 0 -1.499930 -0.193387 -0.121939 11 6 0 -0.867507 -1.557388 0.270760 12 6 0 -1.362014 0.809634 1.042965 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773075 -2.484136 -0.937961 15 6 0 0.486264 -1.378407 0.890776 16 6 0 -3.928670 -0.756613 0.453163 17 6 0 -3.409644 -0.235968 -1.795241 18 6 0 2.649081 -0.943730 1.072457 19 6 0 -5.261913 -0.947340 0.151707 20 6 0 -4.738703 -0.418088 -2.151155 21 6 0 -3.256417 2.432404 1.429543 22 6 0 2.388544 -1.197887 2.391556 23 6 0 -5.642526 -0.770701 -1.166591 24 6 0 3.943395 -0.573155 0.490918 25 6 0 -2.940973 3.596735 -0.270607 26 6 0 5.117469 -0.564179 1.250500 27 6 0 4.009621 -0.218128 -0.859923 28 6 0 6.324765 -0.207195 0.682298 29 6 0 5.212700 0.139657 -1.438556 30 6 0 6.379304 0.147856 -0.669337 31 6 0 7.625306 0.515413 -1.260762 32 1 0 -1.527376 -1.994836 1.021245 33 1 0 -0.315934 1.101867 1.117541 34 1 0 -1.683434 0.381058 1.987345 35 1 0 -0.090131 -2.060867 -1.669906 36 1 0 -1.751061 -2.613698 -1.398593 37 1 0 -0.399889 -3.460437 -0.633901 38 1 0 -1.005499 1.237559 -1.313765 39 1 0 -2.679808 0.034334 -2.543594 40 1 0 -5.973246 -1.219439 0.915810 41 1 0 -5.075235 -0.290668 -3.168997 42 1 0 -3.627208 1.983660 2.335886 43 1 0 3.062511 -1.175384 3.230305 44 1 0 -3.059326 4.354103 -1.027012 45 1 0 5.093017 -0.845576 2.293890 46 1 0 3.100970 -0.226742 -1.443288 47 1 0 7.228188 -0.204179 1.274677 48 1 0 5.256853 0.414145 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531196 4.239820 6.277935 0.000000 5 N 4.945540 3.359674 6.046257 2.975118 0.000000 6 N 2.557852 5.327961 8.662614 3.073739 4.835198 7 N 5.860520 4.481386 6.295272 2.843517 1.349886 8 N 7.010915 4.495442 5.886809 4.798695 2.184174 9 N 9.332349 12.796953 15.668551 9.447739 11.156251 10 C 3.792624 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549316 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410599 2.824840 14 C 3.953267 4.165808 6.368738 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283216 16 C 5.204050 1.353378 3.579548 3.718635 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238448 9.915079 4.311582 5.640453 19 C 6.511872 2.334905 2.339247 4.849051 4.315472 20 C 7.345988 4.101542 2.349503 4.125909 4.593791 21 C 5.787710 3.382634 5.782994 4.211382 1.339997 22 C 1.711771 5.983408 10.096760 5.036579 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608443 11.058024 5.102005 6.627967 25 C 6.977607 4.985269 6.169048 4.057945 2.083026 26 C 4.699343 8.692039 12.360453 6.455510 7.727469 27 C 4.960117 8.029122 10.981511 4.832916 6.760382 28 C 6.069808 9.960465 13.451355 7.375506 8.767236 29 C 6.275437 9.385655 12.190992 6.000453 7.924968 30 C 6.751812 10.277114 13.379029 7.184325 8.859903 31 C 8.175441 11.663980 14.630052 8.410164 10.109673 32 H 2.791836 2.402985 6.047852 3.294279 4.037422 33 H 3.250085 3.869024 7.398554 2.521122 2.072697 34 H 3.180967 2.292465 6.432266 3.337995 2.055081 35 H 4.379221 4.993500 6.931470 2.496353 5.172693 36 H 4.822956 3.996976 5.440110 3.071905 5.113215 37 H 3.908826 4.693903 7.047901 3.822059 5.900636 38 H 5.136278 4.527646 6.317098 0.971578 2.520604 39 H 6.388342 4.477896 4.487694 2.325495 3.902911 40 H 6.928408 2.574598 2.601859 5.816535 4.980630 41 H 8.294218 5.180873 2.587425 4.749119 5.421266 42 H 5.646091 2.967079 5.842486 4.860719 2.124471 43 H 2.444568 6.785605 11.052646 6.066242 6.574367 44 H 7.932414 5.979900 6.581465 4.657537 3.120478 45 H 4.431103 8.664119 12.603960 6.942952 7.931489 46 H 4.882447 7.410358 10.056523 3.923999 6.133680 47 H 6.770410 10.815445 14.444069 8.406135 9.654993 48 H 7.094788 9.861945 12.302544 6.169367 8.263014 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006207 2.252428 0.000000 9 N 7.585509 10.854536 12.937317 0.000000 10 C 3.196775 2.956979 4.400786 10.315151 0.000000 11 C 2.477391 4.453809 5.823917 10.000650 1.553921 12 C 3.553950 2.418860 3.593681 10.379717 1.543397 13 C 4.630225 3.287097 4.147057 11.736193 1.526371 14 C 2.979521 5.374656 6.881580 10.003981 2.538059 15 C 1.293832 4.921071 6.448701 8.841483 2.524844 16 C 5.498293 4.074239 4.237977 12.852536 2.558660 17 C 5.430873 3.614867 4.528166 12.092978 2.539440 18 C 1.375147 6.044676 7.792495 6.845608 4.382224 19 C 6.820979 4.963683 4.701164 14.137775 3.846536 20 C 6.765934 4.582420 4.965882 13.439147 3.828558 21 C 6.060125 2.197218 1.319437 12.415129 3.519535 22 C 2.308266 6.444885 7.889257 7.756890 4.737817 23 C 7.342246 5.152169 5.027049 14.379172 4.311112 24 C 2.445947 6.802165 8.711645 5.379324 5.490866 25 C 6.489467 1.320549 1.351569 11.998675 4.057553 26 C 3.731691 7.951976 9.769117 4.820245 6.768387 27 C 2.814968 6.669972 8.763944 4.822622 5.558812 28 C 4.861304 8.836685 10.742512 3.501494 7.865929 29 C 4.196094 7.698749 9.834036 3.503586 6.848636 30 C 5.051788 8.727536 10.776759 2.586531 7.905595 31 C 6.444747 9.874027 11.947978 1.159155 9.223300 32 H 3.318409 4.921195 5.907134 10.901388 2.133739 33 H 2.985774 2.712141 4.198051 9.402968 2.148451 34 H 3.949872 3.294604 3.911755 10.982075 2.193796 35 H 2.718791 5.308818 7.079712 9.189163 2.805569 36 H 4.010089 5.448757 6.768450 10.944741 2.747875 37 H 3.225037 6.382739 7.832261 10.058227 3.485085 38 H 3.773028 2.024604 4.126100 9.661803 1.926789 39 H 5.186649 3.566814 4.905368 11.372582 2.703402 40 H 7.562747 5.763730 5.178330 14.988818 4.705344 41 H 7.497763 5.193963 5.610032 13.831184 4.698599 42 H 6.362313 3.221417 2.146823 12.977262 3.912256 43 H 3.347241 7.273896 8.612717 7.729491 5.746106 44 H 7.221946 2.096436 2.142938 12.241766 4.891885 45 H 4.092405 8.317024 9.969996 5.620679 7.051846 46 H 2.430332 5.958734 8.113059 5.641334 4.786999 47 H 5.825669 9.765923 11.604318 3.480339 8.839157 48 H 4.823140 7.873960 10.074417 3.484222 7.183030 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480494 0.000000 16 C 3.169420 3.064101 1.389564 3.857115 4.479930 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377675 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868139 5.811504 20 C 4.706361 4.807466 2.431242 4.633206 6.121752 21 C 4.792506 2.524201 3.430298 5.995368 5.368447 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167173 6.493392 24 C 4.915482 5.510374 6.982251 5.285701 3.572124 25 C 5.581874 3.462155 4.001744 6.490157 6.151976 26 C 6.145429 6.626774 8.271412 6.570701 4.715976 27 C 5.182513 5.790660 6.990129 5.292926 4.101858 28 C 7.329472 7.762125 9.367884 7.628174 5.958463 29 C 6.539927 7.059298 8.253781 6.554723 5.483567 30 C 7.503860 7.956000 9.365214 7.626013 6.284215 31 C 8.875243 9.282546 10.661070 8.923806 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616621 34 H 2.714769 1.085744 2.893504 4.194700 3.000962 35 H 2.150346 4.149353 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421653 2.686500 3.747834 3.732109 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721827 3.413911 5.319530 6.971027 42 H 4.941631 2.860260 3.751068 6.230999 5.505679 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784920 7.210852 7.007910 45 H 6.334634 6.780263 8.538388 6.894982 4.845081 46 H 4.522985 5.212846 6.146661 4.512141 3.689292 47 H 8.269178 8.652923 10.348885 8.608959 6.854175 48 H 6.998264 7.509687 8.503012 6.866292 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188428 6.811806 4.132499 4.810809 22 C 6.622634 7.216200 1.368392 7.975537 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707619 1.466548 9.219152 9.076531 25 C 4.522282 4.151358 7.325868 5.119934 4.784046 26 C 9.083249 9.060680 2.503737 10.444412 10.427691 27 C 8.064157 7.478009 2.472178 9.355024 8.845362 28 C 10.270700 10.044786 3.769000 11.622411 11.422488 29 C 9.377982 8.637890 3.748475 10.650259 9.992462 30 C 10.408285 9.860958 4.259105 11.721412 11.230590 31 C 11.749466 11.073408 5.686461 13.046652 12.431128 32 H 2.760820 3.816955 4.306999 3.974935 4.781514 33 H 4.116699 4.454789 3.602472 5.440110 5.705745 34 H 2.947727 4.203389 4.621987 4.235531 5.205813 35 H 4.576339 3.790136 4.033836 5.595136 4.953741 36 H 3.408775 2.926060 5.315650 4.184048 3.783260 37 H 4.576534 4.561199 4.306006 5.529206 5.512101 38 H 3.955210 2.860596 4.879347 5.003843 4.168836 39 H 3.341527 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338357 4.694710 7.039720 4.004205 5.209353 43 H 7.534222 8.247873 2.209275 8.878390 9.507500 44 H 5.391298 4.667081 8.066022 5.860551 5.182451 45 H 9.207987 9.454515 2.733927 10.574681 10.798328 46 H 7.300214 6.520127 2.654666 8.544067 7.873891 47 H 11.200694 11.071986 4.642849 12.562482 12.449440 48 H 9.714072 8.717986 4.613319 10.928753 10.035617 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763749 8.794372 0.000000 24 C 7.858225 2.533826 9.730171 0.000000 25 C 2.084630 7.647174 5.213029 8.084703 0.000000 26 C 8.895704 3.025000 11.030071 1.398391 9.195949 27 C 8.066120 3.762969 9.672813 1.398285 7.950549 28 C 9.966188 4.404187 12.122375 2.416914 10.061402 29 C 9.230853 4.943141 10.896726 2.417045 8.932966 30 C 10.122825 5.206367 12.067121 2.792795 9.945920 31 C 11.372094 6.610485 13.330353 4.220170 11.050847 32 H 4.770404 4.224608 4.818671 5.677302 5.910399 33 H 3.242548 3.771761 6.090677 4.619549 3.878422 34 H 2.644512 4.386053 5.191172 5.900086 4.125571 35 H 6.310423 4.835704 5.722495 4.811629 6.487974 36 H 5.977257 5.788444 4.312072 6.337262 6.423218 37 H 6.866086 4.695517 5.916391 5.335328 7.509512 38 H 3.744333 5.583935 5.055371 5.570199 3.224896 39 H 4.676434 7.180687 3.364805 7.310549 4.233837 40 H 4.580507 8.491044 2.155722 9.946757 5.813588 41 H 5.645335 9.351513 2.135856 9.737067 5.297891 42 H 1.077179 6.805484 4.890333 8.200929 3.141137 43 H 7.495848 1.076215 9.760846 2.939877 8.430381 44 H 3.125130 8.496499 5.740732 8.695981 1.076922 45 H 9.011399 2.729073 11.279735 2.155586 9.531829 46 H 7.465962 4.019540 8.764769 2.137951 7.245636 47 H 10.812146 5.065276 13.112437 3.397100 10.965705 48 H 9.584048 5.880749 11.042291 3.397311 9.067863 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060190 7.485674 8.364496 33 H 5.684651 4.935906 6.782474 6.166464 6.994947 34 H 6.905700 6.393499 8.135136 7.704008 8.492355 35 H 6.155318 4.567244 7.079537 5.745942 6.908921 36 H 7.641658 6.262138 8.679880 7.488426 8.617473 37 H 6.510032 5.477904 7.585310 6.716346 7.679746 38 H 6.878405 5.241796 7.733327 6.315613 7.492534 39 H 8.692002 6.902676 9.568022 7.970188 9.251662 40 H 11.115096 10.188890 12.341808 11.511541 12.528675 41 H 11.112965 9.373990 12.033264 10.441323 11.732309 42 H 9.172727 8.566343 10.323563 9.787275 10.608102 43 H 2.918227 4.306196 4.251121 5.305743 5.287654 44 H 9.810023 8.420405 10.573001 9.292865 10.339642 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310448 3.326625 0.000000 34 H 9.860066 2.569548 1.773748 0.000000 35 H 8.144482 3.051610 4.221816 4.677296 0.000000 36 H 9.885676 2.507716 4.711257 4.520809 1.771418 37 H 8.977979 2.481677 4.887659 4.824469 1.768631 38 H 8.661126 4.021567 2.530842 3.477142 3.441562 39 H 10.395791 4.260717 4.486807 4.652138 3.443781 40 H 13.880483 4.514213 6.118361 4.702368 6.481124 41 H 12.868368 5.748880 6.554732 6.208333 5.498377 42 H 11.904231 4.686791 3.636821 2.543241 6.701902 43 H 6.621751 5.159313 4.589502 5.146985 5.893666 44 H 11.355684 6.844798 4.764698 5.173443 7.097976 45 H 4.571688 6.838862 5.867971 6.893395 6.637291 46 H 4.588434 5.533685 4.471943 5.918546 3.687614 47 H 2.665328 8.940390 7.657951 8.959207 8.104051 48 H 2.666965 8.006614 6.670075 8.255244 5.947805 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030788 4.588942 2.400737 0.000000 40 H 5.012711 6.203708 5.973805 4.938234 0.000000 41 H 4.425035 6.191366 4.726533 2.496964 4.284237 42 H 6.213048 6.990953 4.555215 5.339173 4.216676 43 H 6.831246 5.669371 6.558930 8.232591 9.327579 44 H 7.099287 8.264029 3.743432 4.593958 6.582541 45 H 7.975092 6.751405 7.385562 9.197407 11.158004 46 H 5.407565 4.834037 4.361656 5.890351 9.428266 47 H 9.673627 8.510784 8.750556 10.620944 13.245278 48 H 7.710626 7.101324 6.423491 7.945978 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.390222 7.451972 0.000000 44 H 5.497807 4.153381 9.283149 0.000000 45 H 11.556142 9.167806 2.260222 10.223784 0.000000 46 H 8.356584 8.027230 4.769054 7.688086 4.279919 47 H 13.081588 11.124407 4.703252 11.485149 2.451354 48 H 10.378823 10.227791 6.322894 9.316697 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462626122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064306868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2278 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2217 2024. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000003447 -0.000002227 2 9 0.000000188 -0.000003827 -0.000001443 3 9 0.000000429 -0.000000416 -0.000001544 4 8 0.000000031 0.000001547 0.000000448 5 7 -0.000000518 -0.000002182 0.000002666 6 7 0.000000507 0.000000253 -0.000001231 7 7 -0.000001179 -0.000000290 0.000004110 8 7 -0.000001275 -0.000002378 0.000004588 9 7 -0.000000225 0.000005722 0.000001733 10 6 -0.000000014 -0.000000373 -0.000000145 11 6 0.000000543 -0.000000679 -0.000002103 12 6 -0.000000397 -0.000001880 0.000001338 13 6 0.000000141 -0.000000347 -0.000000707 14 6 0.000000899 0.000000988 -0.000003471 15 6 0.000000328 -0.000001137 -0.000001606 16 6 0.000000141 -0.000002121 -0.000000913 17 6 0.000000162 0.000001292 -0.000000379 18 6 0.000000184 -0.000000573 -0.000001034 19 6 0.000000430 -0.000002145 -0.000001373 20 6 0.000000200 0.000001311 -0.000000664 21 6 -0.000000924 -0.000003316 0.000003555 22 6 0.000000397 -0.000002536 -0.000001503 23 6 0.000000235 -0.000000365 -0.000001478 24 6 0.000000144 0.000000729 -0.000000429 25 6 -0.000001531 -0.000000562 0.000005276 26 6 0.000000147 0.000000086 -0.000000440 27 6 0.000000087 0.000002752 -0.000000016 28 6 -0.000000051 0.000001306 0.000000246 29 6 -0.000000061 0.000003970 0.000000720 30 6 -0.000000043 0.000003340 0.000000644 31 6 -0.000000200 0.000004524 0.000001390 32 1 0.000000609 -0.000002035 -0.000002770 33 1 -0.000000512 -0.000001738 0.000001710 34 1 -0.000000302 -0.000003499 0.000000587 35 1 0.000000823 0.000002387 -0.000002823 36 1 0.000000995 0.000001359 -0.000003678 37 1 0.000001262 0.000000771 -0.000004824 38 1 -0.000000469 0.000001472 0.000001879 39 1 0.000000087 0.000002661 0.000000088 40 1 0.000000327 -0.000003512 -0.000001904 41 1 0.000000222 0.000002675 -0.000000521 42 1 -0.000000965 -0.000004686 0.000002928 43 1 0.000000227 -0.000003498 -0.000001393 44 1 -0.000001564 0.000000302 0.000006248 45 1 0.000000144 -0.000001454 -0.000000781 46 1 0.000000130 0.000003219 0.000000014 47 1 -0.000000032 0.000000817 0.000000229 48 1 -0.000000060 0.000005514 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000050 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= 5.91D-11 DEPred=-2.09D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00250 0.00344 0.00385 0.00633 Eigenvalues --- 0.00765 0.01025 0.01389 0.01462 0.01591 Eigenvalues --- 0.01862 0.01918 0.01940 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02250 0.02255 0.02279 0.02295 Eigenvalues --- 0.02308 0.02316 0.02325 0.02333 0.02487 Eigenvalues --- 0.02519 0.02605 0.02769 0.03196 0.04153 Eigenvalues --- 0.04924 0.05202 0.05523 0.05589 0.05684 Eigenvalues --- 0.05797 0.06075 0.06337 0.06759 0.06990 Eigenvalues --- 0.07940 0.08254 0.08590 0.09294 0.12875 Eigenvalues --- 0.14710 0.15420 0.15768 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16011 0.16016 0.16030 Eigenvalues --- 0.16067 0.16150 0.16226 0.16966 0.17274 Eigenvalues --- 0.18864 0.19109 0.20964 0.22129 0.22438 Eigenvalues --- 0.22508 0.22798 0.23560 0.23953 0.24368 Eigenvalues --- 0.24743 0.24937 0.24983 0.25093 0.25189 Eigenvalues --- 0.25415 0.25670 0.25999 0.26372 0.27824 Eigenvalues --- 0.28907 0.29673 0.30671 0.31759 0.32828 Eigenvalues --- 0.33019 0.34017 0.34194 0.34499 0.34969 Eigenvalues --- 0.35005 0.35044 0.35301 0.35690 0.35887 Eigenvalues --- 0.35940 0.35973 0.36050 0.36143 0.36162 Eigenvalues --- 0.36199 0.36286 0.36533 0.36616 0.36714 Eigenvalues --- 0.38113 0.40273 0.41923 0.42840 0.42981 Eigenvalues --- 0.43994 0.44547 0.45232 0.46059 0.46591 Eigenvalues --- 0.47249 0.47729 0.48004 0.48319 0.48360 Eigenvalues --- 0.48915 0.49120 0.50438 0.52130 0.53207 Eigenvalues --- 0.54042 0.54222 0.55842 0.57062 0.61731 Eigenvalues --- 0.66031 0.66775 1.28947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.71394281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81134093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 -0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00005 0.00005 -3.03714 D90 0.10459 0.00000 0.00000 0.00006 0.00006 0.10465 D91 0.10996 0.00000 0.00000 0.00006 0.00006 0.11002 D92 -3.03144 0.00000 0.00000 0.00006 0.00006 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.904624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589742 2.604820 2 9 0 -3.553208 -0.922571 1.742790 3 9 0 -6.929474 -0.949138 -1.488800 4 8 0 -0.781924 0.296161 -1.225501 5 7 0 -2.162952 1.985913 0.796584 6 7 0 1.557647 -1.052120 0.242968 7 7 0 -1.952303 2.722395 -0.314907 8 7 0 -3.769994 3.465091 0.788647 9 7 0 8.637550 0.813730 -1.740336 10 6 0 -1.499927 -0.193396 -0.121944 11 6 0 -0.867511 -1.557396 0.270766 12 6 0 -1.362001 0.809635 1.042950 13 6 0 -2.968106 -0.399166 -0.485150 14 6 0 -0.773081 -2.484155 -0.937947 15 6 0 0.486261 -1.378417 0.890783 16 6 0 -3.928668 -0.756602 0.453172 17 6 0 -3.409646 -0.235986 -1.795240 18 6 0 2.649077 -0.943739 1.072463 19 6 0 -5.261913 -0.947325 0.151722 20 6 0 -4.738707 -0.418102 -2.151148 21 6 0 -3.256394 2.432420 1.429520 22 6 0 2.388543 -1.197904 2.391560 23 6 0 -5.642529 -0.770699 -1.166577 24 6 0 3.943389 -0.573156 0.490924 25 6 0 -2.940954 3.596729 -0.270647 26 6 0 5.117475 -0.564246 1.250488 27 6 0 4.009599 -0.218053 -0.859898 28 6 0 6.324768 -0.207249 0.682288 29 6 0 5.212675 0.139746 -1.438529 30 6 0 6.379291 0.147882 -0.669327 31 6 0 7.625290 0.515453 -1.260751 32 1 0 -1.527383 -1.994836 1.021254 33 1 0 -0.315918 1.101863 1.117518 34 1 0 -1.683419 0.381070 1.987335 35 1 0 -0.090132 -2.060896 -1.669893 36 1 0 -1.751066 -2.613715 -1.398581 37 1 0 -0.399901 -3.460456 -0.633877 38 1 0 -1.005495 1.237535 -1.313787 39 1 0 -2.679811 0.034304 -2.543598 40 1 0 -5.973246 -1.219411 0.915830 41 1 0 -5.075242 -0.290693 -3.168991 42 1 0 -3.627182 1.983688 2.335871 43 1 0 3.062511 -1.175400 3.230309 44 1 0 -3.059308 4.354087 -1.027060 45 1 0 5.093035 -0.845709 2.293860 46 1 0 3.100939 -0.226618 -1.443249 47 1 0 7.228201 -0.204285 1.274652 48 1 0 5.256816 0.414295 -2.482554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531208 4.239820 6.277935 0.000000 5 N 4.945554 3.359672 6.046258 2.975118 0.000000 6 N 2.557852 5.327953 8.662612 3.073736 4.835182 7 N 5.860537 4.481383 6.295269 2.843515 1.349886 8 N 7.010929 4.495438 5.886807 4.798695 2.184174 9 N 9.332348 12.796933 15.668542 9.447720 11.156200 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549330 2.879532 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953261 4.165813 6.368743 2.795160 4.992178 15 C 1.744968 4.153435 7.799989 2.981804 4.283213 16 C 5.204051 1.353378 3.579548 3.718635 3.279798 17 C 6.195074 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238440 9.915077 4.311584 5.640443 19 C 6.511871 2.334905 2.339247 4.849051 4.315471 20 C 7.345990 4.101542 2.349503 4.125909 4.593793 21 C 5.787722 3.382632 5.782996 4.211382 1.339997 22 C 1.711771 5.983404 10.096758 5.036588 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608431 11.058021 5.102000 6.627945 25 C 6.977623 4.985263 6.169043 4.057944 2.083026 26 C 4.699344 8.692037 12.360455 6.455520 7.727481 27 C 4.960115 8.029096 10.981499 4.832885 6.760309 28 C 6.069808 9.960460 13.451355 7.375510 8.767235 29 C 6.275435 9.385628 12.190980 6.000422 7.924893 30 C 6.751811 10.277097 13.379022 7.184311 8.859863 31 C 8.175440 11.663961 14.630044 8.410147 10.109627 32 H 2.791835 2.402985 6.047847 3.294280 4.037423 33 H 3.250105 3.869024 7.398555 2.521121 2.072697 34 H 3.180977 2.292465 6.432267 3.337995 2.055081 35 H 4.379215 4.993504 6.931480 2.496352 5.172693 36 H 4.822952 3.996986 5.440117 3.071900 5.113216 37 H 3.908815 4.693906 7.047903 3.822058 5.900636 38 H 5.136294 4.527644 6.317096 0.971578 2.520604 39 H 6.388348 4.477896 4.487694 2.325495 3.902914 40 H 6.928406 2.574599 2.601858 5.816535 4.980629 41 H 8.294220 5.180873 2.587425 4.749119 5.421269 42 H 5.646099 2.967079 5.842492 4.860721 2.124471 43 H 2.444569 6.785601 11.052645 6.066252 6.574373 44 H 7.932431 5.979894 6.581458 4.657534 3.120479 45 H 4.431104 8.664128 12.603965 6.942975 7.931536 46 H 4.882443 7.410321 10.056505 3.923944 6.133570 47 H 6.770412 10.815446 14.444073 8.406147 9.655012 48 H 7.094786 9.861910 12.302527 6.169321 8.262910 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006191 2.252428 0.000000 9 N 7.585507 10.854484 12.937257 0.000000 10 C 3.196768 2.956977 4.400785 10.315131 0.000000 11 C 2.477391 4.453807 5.823915 10.000647 1.553921 12 C 3.553934 2.418859 3.593681 10.379678 1.543397 13 C 4.630220 3.287093 4.147055 11.736177 1.526371 14 C 2.979526 5.374654 6.881580 10.003991 2.538059 15 C 1.293832 4.921071 6.448698 8.841482 2.524844 16 C 5.498288 4.074234 4.237973 12.852519 2.558660 17 C 5.430871 3.614865 4.528166 12.092967 2.539440 18 C 1.375147 6.044670 7.792484 6.845607 4.382221 19 C 6.820975 4.963678 4.701160 14.137760 3.846536 20 C 6.765932 4.582418 4.965883 13.439138 3.828558 21 C 6.060108 2.197217 1.319437 12.415073 3.519535 22 C 2.308266 6.444894 7.889261 7.756889 4.737821 23 C 7.342244 5.152166 5.027047 14.379161 4.311112 24 C 2.445947 6.802147 8.711622 5.379323 5.490858 25 C 6.489453 1.320549 1.351569 11.998618 4.057550 26 C 3.731689 7.951996 9.769133 4.820246 6.768391 27 C 2.814969 6.669897 8.763864 4.822621 5.558783 28 C 4.861302 8.836691 10.742514 3.501494 7.865929 29 C 4.196095 7.698669 9.833950 3.503585 6.848606 30 C 5.051786 8.727496 10.776714 2.586531 7.905579 31 C 6.444746 9.873981 11.947924 1.159155 9.223282 32 H 3.318410 4.921194 5.907132 10.901388 2.133739 33 H 2.985754 2.712142 4.198052 9.402922 2.148450 34 H 3.949855 3.294604 3.911756 10.982036 2.193796 35 H 2.718793 5.308817 7.079713 9.189170 2.805570 36 H 4.010092 5.448753 6.768450 10.944748 2.747875 37 H 3.225048 6.382738 7.832260 10.058252 3.485085 38 H 3.773023 2.024603 4.126099 9.661773 1.926789 39 H 5.186648 3.566814 4.905370 11.372572 2.703401 40 H 7.562742 5.763725 5.178325 14.988803 4.705344 41 H 7.497763 5.193962 5.610034 13.831177 4.698599 42 H 6.362296 3.221417 2.146823 12.977207 3.912258 43 H 3.347241 7.273907 8.612723 7.729489 5.746110 44 H 7.221933 2.096436 2.142938 12.241706 4.891882 45 H 4.092400 8.317080 9.970052 5.620681 7.051863 46 H 2.430335 5.958614 8.112939 5.641334 4.786953 47 H 5.825666 9.765951 11.604344 3.480340 8.839164 48 H 4.823142 7.873844 10.074295 3.484221 7.182990 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857121 4.479928 17 C 3.532274 3.652601 1.392092 3.569411 4.868055 18 C 3.658645 4.377664 5.854525 4.257440 2.213533 19 C 4.438145 4.369269 2.442874 4.868145 5.811502 20 C 4.706360 4.807468 2.431242 4.633209 6.121751 21 C 4.792505 2.524201 3.430299 5.995369 5.368443 22 C 3.902421 4.462684 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784766 5.167178 6.493390 24 C 4.915481 5.510354 6.982245 5.285705 3.572123 25 C 5.581872 3.462155 4.001741 6.490155 6.151975 26 C 6.145426 6.626782 8.271415 6.570689 4.715974 27 C 5.182513 5.790601 6.990107 5.292952 4.101858 28 C 7.329469 7.762122 9.367883 7.628166 5.958462 29 C 6.539927 7.059239 8.253759 6.554748 5.483567 30 C 7.503858 7.955967 9.365202 7.626021 6.284213 31 C 8.875242 9.282509 10.661056 8.923816 7.692956 32 H 1.090878 2.809427 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714768 1.085744 2.893505 4.194699 3.000955 35 H 2.150346 4.149351 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215818 2.421653 2.686498 3.747832 3.732113 39 H 3.706560 3.898857 2.123256 3.543497 4.880037 40 H 5.157409 5.039521 3.415613 5.663725 6.461512 41 H 5.580454 5.721829 3.413911 5.319532 6.971027 42 H 4.941631 2.860260 3.751071 6.231002 5.505673 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436922 4.441727 4.784914 7.210848 7.007909 45 H 6.334628 6.780297 8.538401 6.894955 4.845077 46 H 4.522987 5.212757 6.146627 4.512187 3.689293 47 H 8.269174 8.652935 10.348891 8.608944 6.854173 48 H 6.998266 7.509608 8.502981 6.866330 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188430 6.811793 4.132499 4.810812 22 C 6.622632 7.216203 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874285 7.707617 1.466548 9.219145 9.076529 25 C 4.522276 4.151356 7.325861 5.119928 4.784043 26 C 9.083250 9.060685 2.503737 10.444412 10.427695 27 C 8.064135 7.477993 2.472177 9.355006 8.845349 28 C 10.270698 10.044789 3.768999 11.622409 11.422491 29 C 9.377960 8.637873 3.748474 10.650240 9.992449 30 C 10.408272 9.860950 4.259104 11.721401 11.230584 31 C 11.749451 11.073398 5.686460 13.046639 12.431120 32 H 2.760817 3.816950 4.306999 3.974932 4.781509 33 H 4.116699 4.454789 3.602460 5.440110 5.705745 34 H 2.947728 4.203390 4.621973 4.235532 5.205815 35 H 4.576347 3.790143 4.033834 5.595145 4.953749 36 H 3.408784 2.926059 5.315650 4.184058 3.783262 37 H 4.576538 4.561199 4.306011 5.529209 5.512102 38 H 3.955208 2.860595 4.879349 5.003841 4.168834 39 H 3.341527 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338359 4.694715 7.039706 4.004209 5.209359 43 H 7.534220 8.247876 2.209274 8.878387 9.507502 44 H 5.391291 4.667077 8.066017 5.860543 5.182446 45 H 9.207997 9.454527 2.733926 10.574688 10.798338 46 H 7.300183 6.520100 2.654665 8.544041 7.873870 47 H 11.200697 11.071993 4.642849 12.562485 12.449446 48 H 9.714042 8.717961 4.613318 10.928727 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763751 8.794371 0.000000 24 C 7.858201 2.533826 9.730167 0.000000 25 C 2.084631 7.647182 5.213024 8.084684 0.000000 26 C 8.895715 3.025002 11.030074 1.398391 9.195969 27 C 8.066046 3.762966 9.672799 1.398286 7.950470 28 C 9.966186 4.404188 12.122375 2.416914 10.061408 29 C 9.230774 4.943138 10.896712 2.417045 8.932880 30 C 10.122782 5.206366 12.067113 2.792794 9.945877 31 C 11.372043 6.610483 13.330344 4.220169 11.050796 32 H 4.770404 4.224608 4.818667 5.677302 5.910396 33 H 3.242549 3.771767 6.090678 4.619525 3.878423 34 H 2.644512 4.386050 5.191174 5.900064 4.125571 35 H 6.310425 4.835699 5.722504 4.811630 6.487973 36 H 5.977260 5.788441 4.312078 6.337265 6.423214 37 H 6.866086 4.695512 5.916393 5.335340 7.509510 38 H 3.744333 5.583946 5.055369 5.570191 3.224894 39 H 4.676438 7.180692 3.364805 7.310548 4.233837 40 H 4.580505 8.491040 2.155721 9.946750 5.813581 41 H 5.645339 9.351516 2.135856 9.737067 5.297889 42 H 1.077179 6.805481 4.890338 8.200903 3.141137 43 H 7.495850 1.076215 9.760846 2.939876 8.430391 44 H 3.125130 8.496509 5.740725 8.695963 1.076922 45 H 9.011447 2.729078 11.279742 2.155586 9.531890 46 H 7.465853 4.019535 8.764748 2.137951 7.245512 47 H 10.812165 5.065279 13.112441 3.397099 10.965736 48 H 9.583940 5.880746 11.042271 3.397311 9.067737 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684661 4.935833 6.782471 6.166392 6.994907 34 H 6.905702 6.393445 8.135129 7.703953 8.492321 35 H 6.155303 4.567270 7.079526 5.745965 6.908926 36 H 7.641646 6.262159 8.679872 7.488447 8.617478 37 H 6.510016 5.477952 7.585303 6.716393 7.679766 38 H 6.878422 5.241747 7.733335 6.315563 7.492512 39 H 8.692010 6.902662 9.568026 7.970172 9.251655 40 H 11.115095 10.188872 12.341805 11.511522 12.528663 41 H 11.112971 9.373981 12.033268 10.441313 11.732306 42 H 9.172734 8.566272 10.323557 9.787200 10.608058 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810047 8.420324 10.573010 9.292776 10.339599 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310405 3.326628 0.000000 34 H 9.860029 2.569550 1.773748 0.000000 35 H 8.144489 3.051610 4.221810 4.677293 0.000000 36 H 9.885683 2.507717 4.711255 4.520811 1.771418 37 H 8.978002 2.481676 4.887657 4.824468 1.768631 38 H 8.661100 4.021567 2.530843 3.477142 3.441561 39 H 10.395783 4.260712 4.486807 4.652139 3.443786 40 H 13.880469 4.514211 6.118361 4.702369 6.481134 41 H 12.868363 5.748875 6.554733 6.208335 5.498385 42 H 11.904181 4.686792 3.636820 2.543241 6.701904 43 H 6.621748 5.159314 4.589510 5.146983 5.893661 44 H 11.355631 6.844794 4.764700 5.173444 7.097975 45 H 4.571688 6.838856 5.868015 6.893422 6.637261 46 H 4.588434 5.533690 4.471834 5.918468 3.687665 47 H 2.665327 8.940387 7.657966 8.959214 8.104032 48 H 2.666965 8.006618 6.669980 8.255172 5.947843 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785409 0.000000 39 H 3.030782 4.588940 2.400736 0.000000 40 H 5.012722 6.203712 5.973803 4.938234 0.000000 41 H 4.425034 6.191366 4.726532 2.496964 4.284237 42 H 6.213055 6.990955 4.555215 5.339178 4.216678 43 H 6.831244 5.669366 6.558943 8.232597 9.327575 44 H 7.099281 8.264026 3.743429 4.593956 6.582533 45 H 7.975066 6.751363 7.385600 9.197421 11.158010 46 H 5.407603 4.834115 4.361571 5.890324 9.428240 47 H 9.673611 8.510762 8.750577 10.620954 13.245279 48 H 7.710659 7.101391 6.423417 7.945953 11.846194 41 42 43 44 45 41 H 0.000000 42 H 6.129697 0.000000 43 H 10.390225 7.451969 0.000000 44 H 5.497803 4.153381 9.283162 0.000000 45 H 11.556152 9.167848 2.260235 10.223849 0.000000 46 H 8.356568 8.027129 4.769046 7.687959 4.279918 47 H 13.081595 11.124421 4.703257 11.485185 2.451355 48 H 10.378807 10.227689 6.322888 9.316563 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471968362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073649003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3166 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 -0.000003510 -0.000002158 2 9 0.000000210 -0.000003788 -0.000001320 3 9 0.000000309 -0.000000420 -0.000001611 4 8 0.000000014 0.000001493 0.000000478 5 7 -0.000001209 -0.000001753 0.000002976 6 7 0.000000273 0.000000206 -0.000001259 7 7 -0.000000900 -0.000000288 0.000003766 8 7 -0.000001338 -0.000002733 0.000005077 9 7 -0.000000348 0.000005609 0.000001873 10 6 -0.000000043 -0.000000542 -0.000000094 11 6 0.000000485 -0.000000623 -0.000002224 12 6 -0.000000315 -0.000002084 0.000001300 13 6 0.000000124 -0.000000389 -0.000000662 14 6 0.000000928 0.000001076 -0.000003441 15 6 0.000000545 -0.000001057 -0.000001753 16 6 0.000000206 -0.000002084 -0.000001203 17 6 0.000000224 0.000001325 -0.000000258 18 6 0.000000165 -0.000000580 -0.000001157 19 6 0.000000217 -0.000002157 -0.000001547 20 6 0.000000144 0.000001309 -0.000000702 21 6 -0.000000912 -0.000003276 0.000003510 22 6 0.000000236 -0.000002564 -0.000001263 23 6 0.000000480 -0.000000392 -0.000001134 24 6 0.000000216 0.000000748 -0.000000509 25 6 -0.000001286 -0.000000655 0.000005197 26 6 0.000000140 0.000000123 -0.000000377 27 6 0.000000061 0.000002680 0.000000033 28 6 -0.000000102 0.000001344 0.000000193 29 6 0.000000068 0.000003955 0.000000680 30 6 -0.000000055 0.000003304 0.000000696 31 6 -0.000000041 0.000004685 0.000001140 32 1 0.000000662 -0.000002057 -0.000002756 33 1 -0.000000466 -0.000001725 0.000001715 34 1 -0.000000312 -0.000003426 0.000000581 35 1 0.000000774 0.000002347 -0.000002775 36 1 0.000000989 0.000001355 -0.000003685 37 1 0.000001267 0.000000759 -0.000004838 38 1 -0.000000446 0.000001550 0.000001860 39 1 0.000000085 0.000002665 0.000000046 40 1 0.000000402 -0.000003509 -0.000001918 41 1 0.000000222 0.000002686 -0.000000537 42 1 -0.000000891 -0.000004614 0.000002693 43 1 0.000000231 -0.000003494 -0.000001356 44 1 -0.000001598 0.000000386 0.000006198 45 1 0.000000147 -0.000001396 -0.000000759 46 1 0.000000108 0.000003189 -0.000000008 47 1 -0.000000007 0.000000842 0.000000267 48 1 -0.000000063 0.000005473 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000048 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= -1.68D-11 DEPred=-1.90D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00267 0.00328 0.00377 0.00633 Eigenvalues --- 0.00764 0.01024 0.01391 0.01458 0.01591 Eigenvalues --- 0.01860 0.01919 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02604 0.02761 0.03194 0.04158 Eigenvalues --- 0.04927 0.05212 0.05532 0.05585 0.05684 Eigenvalues --- 0.05797 0.06072 0.06335 0.06752 0.06977 Eigenvalues --- 0.07966 0.08262 0.08584 0.09287 0.12936 Eigenvalues --- 0.14782 0.15418 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16011 0.16017 0.16030 Eigenvalues --- 0.16067 0.16154 0.16223 0.16970 0.17273 Eigenvalues --- 0.18867 0.19091 0.21010 0.22126 0.22436 Eigenvalues --- 0.22547 0.22834 0.23563 0.23984 0.24368 Eigenvalues --- 0.24749 0.24929 0.24987 0.25092 0.25185 Eigenvalues --- 0.25422 0.25675 0.25996 0.26405 0.27819 Eigenvalues --- 0.28932 0.29672 0.30671 0.31728 0.32831 Eigenvalues --- 0.32987 0.33972 0.34187 0.34498 0.34969 Eigenvalues --- 0.35005 0.35045 0.35311 0.35694 0.35886 Eigenvalues --- 0.35941 0.35977 0.36050 0.36149 0.36162 Eigenvalues --- 0.36192 0.36290 0.36540 0.36624 0.36710 Eigenvalues --- 0.38117 0.40198 0.41927 0.42838 0.42980 Eigenvalues --- 0.43994 0.44756 0.45223 0.46050 0.46555 Eigenvalues --- 0.47238 0.47652 0.48011 0.48319 0.48355 Eigenvalues --- 0.48916 0.49123 0.50443 0.52158 0.53251 Eigenvalues --- 0.54096 0.54235 0.55815 0.57060 0.61728 Eigenvalues --- 0.66031 0.66706 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.48395415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91958698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05763 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 -0.00006 -0.00006 -3.03720 D90 0.10465 -0.00000 0.00000 -0.00006 -0.00006 0.10459 D91 0.11002 -0.00000 0.00000 -0.00006 -0.00006 0.10996 D92 -3.03138 -0.00000 0.00000 -0.00006 -0.00006 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.927908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589721 2.604815 2 9 0 -3.553215 -0.922594 1.742780 3 9 0 -6.929468 -0.949145 -1.488824 4 8 0 -0.781925 0.296186 -1.225485 5 7 0 -2.162972 1.985910 0.796610 6 7 0 1.557652 -1.052115 0.242961 7 7 0 -1.952319 2.722407 -0.314871 8 7 0 -3.770021 3.465081 0.788682 9 7 0 8.637571 0.813672 -1.740349 10 6 0 -1.499931 -0.193386 -0.121938 11 6 0 -0.867507 -1.557387 0.270760 12 6 0 -1.362016 0.809634 1.042967 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773075 -2.484134 -0.937961 15 6 0 0.486265 -1.378406 0.890777 16 6 0 -3.928670 -0.756614 0.453162 17 6 0 -3.409643 -0.235968 -1.795242 18 6 0 2.649081 -0.943728 1.072457 19 6 0 -5.261913 -0.947341 0.151704 20 6 0 -4.738701 -0.418088 -2.151157 21 6 0 -3.256420 2.432404 1.429545 22 6 0 2.388544 -1.197884 2.391556 23 6 0 -5.642525 -0.770702 -1.166593 24 6 0 3.943395 -0.573155 0.490917 25 6 0 -2.940974 3.596736 -0.270604 26 6 0 5.117470 -0.564178 1.250500 27 6 0 4.009622 -0.218130 -0.859924 28 6 0 6.324765 -0.207195 0.682297 29 6 0 5.212701 0.139653 -1.438558 30 6 0 6.379305 0.147854 -0.669338 31 6 0 7.625307 0.515409 -1.260764 32 1 0 -1.527375 -1.994836 1.021245 33 1 0 -0.315936 1.101868 1.117543 34 1 0 -1.683436 0.381058 1.987346 35 1 0 -0.090131 -2.060864 -1.669906 36 1 0 -1.751061 -2.613698 -1.398592 37 1 0 -0.399887 -3.460436 -0.633901 38 1 0 -1.005499 1.237560 -1.313763 39 1 0 -2.679807 0.034335 -2.543594 40 1 0 -5.973247 -1.219441 0.915807 41 1 0 -5.075233 -0.290669 -3.168999 42 1 0 -3.627212 1.983658 2.335887 43 1 0 3.062511 -1.175380 3.230305 44 1 0 -3.059327 4.354104 -1.027009 45 1 0 5.093018 -0.845572 2.293890 46 1 0 3.100971 -0.226745 -1.443290 47 1 0 7.228188 -0.204178 1.274677 48 1 0 5.256855 0.414140 -2.482599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531194 4.239820 6.277936 0.000000 5 N 4.945539 3.359674 6.046258 2.975118 0.000000 6 N 2.557852 5.327963 8.662614 3.073739 4.835200 7 N 5.860518 4.481387 6.295273 2.843517 1.349886 8 N 7.010914 4.495442 5.886810 4.798696 2.184174 9 N 9.332349 12.796956 15.668551 9.447740 11.156256 10 C 3.792623 2.867907 5.649728 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383654 3.809160 12 C 3.549315 2.879532 6.363945 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824840 14 C 3.953267 4.165808 6.368737 2.795162 4.992178 15 C 1.744968 4.153441 7.799990 2.981800 4.283217 16 C 5.204051 1.353378 3.579548 3.718635 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238450 9.915079 4.311581 5.640455 19 C 6.511873 2.334905 2.339247 4.849052 4.315472 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787709 3.382634 5.782995 4.211382 1.339997 22 C 1.711771 5.983410 10.096760 5.036577 5.778988 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608445 11.058024 5.102004 6.627970 25 C 6.977606 4.985269 6.169050 4.057946 2.083026 26 C 4.699343 8.692041 12.360453 6.455509 7.727471 27 C 4.960117 8.029124 10.981511 4.832916 6.760386 28 C 6.069808 9.960467 13.451355 7.375505 8.767238 29 C 6.275437 9.385658 12.190992 6.000454 7.924973 30 C 6.751812 10.277117 13.379028 7.184325 8.859908 31 C 8.175441 11.663983 14.630052 8.410164 10.109678 32 H 2.791836 2.402986 6.047853 3.294279 4.037422 33 H 3.250083 3.869024 7.398555 2.521121 2.072697 34 H 3.180967 2.292465 6.432266 3.337995 2.055081 35 H 4.379222 4.993499 6.931467 2.496353 5.172693 36 H 4.822956 3.996975 5.440108 3.071907 5.113215 37 H 3.908827 4.693903 7.047900 3.822059 5.900636 38 H 5.136276 4.527646 6.317098 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902912 40 H 6.928410 2.574598 2.601859 5.816535 4.980630 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646090 2.967078 5.842486 4.860719 2.124470 43 H 2.444568 6.785607 11.052647 6.066240 6.574367 44 H 7.932412 5.979900 6.581468 4.657538 3.120478 45 H 4.431103 8.664121 12.603960 6.942951 7.931490 46 H 4.882447 7.410360 10.056522 3.924001 6.133685 47 H 6.770410 10.815447 14.444069 8.406134 9.654995 48 H 7.094788 9.861947 12.302544 6.169368 8.263020 6 7 8 9 10 6 N 0.000000 7 N 5.184408 0.000000 8 N 7.006209 2.252428 0.000000 9 N 7.585509 10.854540 12.937322 0.000000 10 C 3.196776 2.956979 4.400786 10.315153 0.000000 11 C 2.477391 4.453809 5.823917 10.000650 1.553921 12 C 3.553952 2.418860 3.593681 10.379721 1.543397 13 C 4.630225 3.287097 4.147058 11.736194 1.526371 14 C 2.979521 5.374656 6.881580 10.003980 2.538058 15 C 1.293832 4.921071 6.448702 8.841483 2.524844 16 C 5.498294 4.074239 4.237977 12.852537 2.558660 17 C 5.430873 3.614868 4.528167 12.092978 2.539441 18 C 1.375147 6.044676 7.792496 6.845608 4.382225 19 C 6.820980 4.963683 4.701165 14.137776 3.846536 20 C 6.765933 4.582421 4.965884 13.439147 3.828558 21 C 6.060127 2.197218 1.319437 12.415134 3.519535 22 C 2.308266 6.444884 7.889257 7.756890 4.737817 23 C 7.342246 5.152170 5.027050 14.379172 4.311112 24 C 2.445947 6.802167 8.711647 5.379324 5.490866 25 C 6.489469 1.320549 1.351569 11.998680 4.057553 26 C 3.731691 7.951977 9.769119 4.820245 6.768387 27 C 2.814968 6.669976 8.763948 4.822622 5.558813 28 C 4.861304 8.836687 10.742515 3.501494 7.865930 29 C 4.196094 7.698754 9.834041 3.503586 6.848637 30 C 5.051788 8.727539 10.776764 2.586531 7.905596 31 C 6.444747 9.874031 11.947983 1.159155 9.223301 32 H 3.318409 4.921195 5.907134 10.901388 2.133739 33 H 2.985777 2.712141 4.198051 9.402973 2.148451 34 H 3.949875 3.294604 3.911755 10.982079 2.193796 35 H 2.718791 5.308818 7.079711 9.189163 2.805569 36 H 4.010089 5.448758 6.768450 10.944740 2.747876 37 H 3.225036 6.382740 7.832262 10.058224 3.485085 38 H 3.773028 2.024604 4.126100 9.661804 1.926789 39 H 5.186648 3.566816 4.905369 11.372582 2.703402 40 H 7.562747 5.763730 5.178331 14.988820 4.705344 41 H 7.497762 5.193964 5.610034 13.831183 4.698599 42 H 6.362316 3.221417 2.146823 12.977267 3.912256 43 H 3.347241 7.273894 8.612717 7.729491 5.746105 44 H 7.221947 2.096436 2.142938 12.241771 4.891885 45 H 4.092405 8.317023 9.969996 5.620679 7.051846 46 H 2.430332 5.958739 8.113064 5.641334 4.787001 47 H 5.825669 9.765924 11.604320 3.480339 8.839158 48 H 4.823140 7.873965 10.074423 3.484223 7.183032 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377676 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442875 4.868138 5.811505 20 C 4.706360 4.807467 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430299 5.995368 5.368448 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510377 6.982252 5.285700 3.572124 25 C 5.581875 3.462156 4.001746 6.490157 6.151977 26 C 6.145429 6.626776 8.271412 6.570701 4.715976 27 C 5.182513 5.790664 6.990130 5.292925 4.101858 28 C 7.329472 7.762128 9.367884 7.628173 5.958463 29 C 6.539927 7.059302 8.253782 6.554722 5.483567 30 C 7.503860 7.956004 9.365215 7.626012 6.284215 31 C 8.875244 9.282550 10.661071 8.923805 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714770 1.085744 2.893505 4.194700 3.000963 35 H 2.150346 4.149353 3.528121 1.086882 2.712024 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421653 2.686500 3.747834 3.732108 39 H 3.706561 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663717 6.461516 41 H 5.580455 5.721827 3.413911 5.319529 6.971026 42 H 4.941631 2.860259 3.751068 6.230999 5.505679 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784921 7.210852 7.007910 45 H 6.334634 6.780264 8.538388 6.894983 4.845081 46 H 4.522985 5.212850 6.146662 4.512139 3.689292 47 H 8.269178 8.652925 10.348886 8.608959 6.854175 48 H 6.998265 7.509692 8.503013 6.866291 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188428 6.811808 4.132500 4.810810 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707619 1.466548 9.219153 9.076530 25 C 4.522283 4.151360 7.325869 5.119936 4.784048 26 C 9.083250 9.060679 2.503737 10.444412 10.427690 27 C 8.064158 7.478009 2.472178 9.355025 8.845361 28 C 10.270701 10.044786 3.769000 11.622412 11.422488 29 C 9.377984 8.637889 3.748475 10.650260 9.992462 30 C 10.408287 9.860957 4.259105 11.721413 11.230590 31 C 11.749468 11.073408 5.686461 13.046653 12.431127 32 H 2.760821 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454789 3.602474 5.440110 5.705745 34 H 2.947727 4.203389 4.621989 4.235531 5.205813 35 H 4.576338 3.790134 4.033836 5.595134 4.953738 36 H 3.408773 2.926059 5.315650 4.184047 3.783259 37 H 4.576534 4.561199 4.306005 5.529206 5.512101 38 H 3.955210 2.860597 4.879347 5.003843 4.168837 39 H 3.341527 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338356 4.694710 7.039723 4.004205 5.209353 43 H 7.534223 8.247872 2.209275 8.878391 9.507499 44 H 5.391299 4.667083 8.066023 5.860552 5.182454 45 H 9.207988 9.454514 2.733927 10.574682 10.798327 46 H 7.300216 6.520126 2.654666 8.544068 7.873891 47 H 11.200695 11.071985 4.642849 12.562483 12.449439 48 H 9.714073 8.717986 4.613319 10.928754 10.035616 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763750 8.794372 0.000000 24 C 7.858228 2.533826 9.730171 0.000000 25 C 2.084630 7.647173 5.213031 8.084705 0.000000 26 C 8.895706 3.025000 11.030071 1.398391 9.195950 27 C 8.066124 3.762969 9.672813 1.398285 7.950553 28 C 9.966191 4.404187 12.122375 2.416914 10.061404 29 C 9.230858 4.943141 10.896726 2.417045 8.932971 30 C 10.122830 5.206367 12.067121 2.792795 9.945924 31 C 11.372098 6.610485 13.330353 4.220170 11.050851 32 H 4.770404 4.224608 4.818672 5.677302 5.910399 33 H 3.242548 3.771761 6.090677 4.619552 3.878421 34 H 2.644512 4.386054 5.191172 5.900089 4.125571 35 H 6.310423 4.835705 5.722492 4.811629 6.487974 36 H 5.977257 5.788444 4.312070 6.337262 6.423219 37 H 6.866087 4.695517 5.916391 5.335326 7.509513 38 H 3.744333 5.583933 5.055372 5.570199 3.224896 39 H 4.676435 7.180686 3.364805 7.310548 4.233839 40 H 4.580507 8.491045 2.155722 9.946758 5.813589 41 H 5.645336 9.351513 2.135856 9.737066 5.297893 42 H 1.077179 6.805485 4.890333 8.200932 3.141137 43 H 7.495848 1.076215 9.760847 2.939877 8.430380 44 H 3.125130 8.496498 5.740735 8.695982 1.076922 45 H 9.011400 2.729073 11.279735 2.155586 9.531829 46 H 7.465968 4.019540 8.764769 2.137951 7.245641 47 H 10.812148 5.065276 13.112437 3.397100 10.965706 48 H 9.584054 5.880749 11.042291 3.397311 9.067869 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060190 7.485674 8.364496 33 H 5.684653 4.935911 6.782477 6.166469 6.994951 34 H 6.905703 6.393503 8.135139 7.704012 8.492359 35 H 6.155319 4.567243 7.079537 5.745941 6.908920 36 H 7.641657 6.262137 8.679880 7.488426 8.617472 37 H 6.510031 5.477901 7.585308 6.716343 7.679743 38 H 6.878405 5.241798 7.733327 6.315615 7.492535 39 H 8.692001 6.902676 9.568021 7.970187 9.251661 40 H 11.115097 10.188891 12.341810 11.511542 12.528676 41 H 11.112964 9.373989 12.033263 10.441322 11.732308 42 H 9.172730 8.566347 10.323567 9.787280 10.608107 43 H 2.918227 4.306196 4.251121 5.305743 5.287654 44 H 9.810023 8.420409 10.573002 9.292870 10.339645 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310453 3.326625 0.000000 34 H 9.860070 2.569548 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677296 0.000000 36 H 9.885676 2.507716 4.711258 4.520809 1.771418 37 H 8.977976 2.481677 4.887660 4.824470 1.768631 38 H 8.661128 4.021567 2.530841 3.477142 3.441561 39 H 10.395790 4.260717 4.486807 4.652138 3.443778 40 H 13.880484 4.514214 6.118361 4.702368 6.481123 41 H 12.868366 5.748881 6.554732 6.208333 5.498374 42 H 11.904236 4.686791 3.636820 2.543240 6.701901 43 H 6.621751 5.159313 4.589501 5.146985 5.893667 44 H 11.355688 6.844798 4.764698 5.173443 7.097977 45 H 4.571688 6.838862 5.867972 6.893396 6.637292 46 H 4.588434 5.533685 4.471949 5.918550 3.687612 47 H 2.665328 8.940390 7.657953 8.959210 8.104051 48 H 2.666965 8.006614 6.670081 8.255249 5.947804 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785409 0.000000 39 H 3.030788 4.588941 2.400738 0.000000 40 H 5.012709 6.203708 5.973805 4.938234 0.000000 41 H 4.425034 6.191365 4.726534 2.496964 4.284237 42 H 6.213047 6.990953 4.555214 5.339173 4.216675 43 H 6.831246 5.669371 6.558928 8.232590 9.327581 44 H 7.099289 8.264030 3.743432 4.593961 6.582543 45 H 7.975092 6.751405 7.385560 9.197406 11.158006 46 H 5.407565 4.834033 4.361659 5.890350 9.428267 47 H 9.673627 8.510782 8.750556 10.620943 13.245279 48 H 7.710625 7.101320 6.423494 7.945978 11.846220 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.390221 7.451973 0.000000 44 H 5.497810 4.153381 9.283148 0.000000 45 H 11.556141 9.167808 2.260222 10.223783 0.000000 46 H 8.356583 8.027235 4.769054 7.688091 4.279919 47 H 13.081587 11.124410 4.703252 11.485150 2.451354 48 H 10.378821 10.227796 6.322894 9.316703 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461494290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063175057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3013 1915. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3281 521. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000003432 -0.000002225 2 9 0.000000200 -0.000003836 -0.000001448 3 9 0.000000489 -0.000000408 -0.000001521 4 8 -0.000000026 0.000001547 0.000000431 5 7 -0.000000414 -0.000002197 0.000002684 6 7 0.000000519 0.000000233 -0.000001223 7 7 -0.000001172 -0.000000244 0.000004116 8 7 -0.000001153 -0.000002326 0.000004674 9 7 -0.000000232 0.000005718 0.000001726 10 6 0.000000011 -0.000000321 -0.000000190 11 6 0.000000546 -0.000000679 -0.000002077 12 6 -0.000000418 -0.000001868 0.000001348 13 6 0.000000164 -0.000000330 -0.000000705 14 6 0.000000898 0.000000955 -0.000003504 15 6 0.000000349 -0.000001137 -0.000001593 16 6 0.000000112 -0.000002117 -0.000000876 17 6 0.000000160 0.000001287 -0.000000394 18 6 0.000000134 -0.000000552 -0.000001031 19 6 0.000000501 -0.000002141 -0.000001327 20 6 0.000000215 0.000001311 -0.000000654 21 6 -0.000001085 -0.000003369 0.000003502 22 6 0.000000423 -0.000002558 -0.000001504 23 6 0.000000132 -0.000000371 -0.000001567 24 6 0.000000176 0.000000730 -0.000000386 25 6 -0.000001609 -0.000000637 0.000005210 26 6 0.000000164 0.000000086 -0.000000437 27 6 0.000000092 0.000002771 -0.000000090 28 6 -0.000000074 0.000001295 0.000000282 29 6 -0.000000077 0.000003960 0.000000734 30 6 -0.000000030 0.000003350 0.000000606 31 6 -0.000000206 0.000004526 0.000001414 32 1 0.000000602 -0.000002041 -0.000002762 33 1 -0.000000506 -0.000001747 0.000001704 34 1 -0.000000310 -0.000003513 0.000000589 35 1 0.000000824 0.000002391 -0.000002815 36 1 0.000000998 0.000001360 -0.000003673 37 1 0.000001257 0.000000776 -0.000004820 38 1 -0.000000470 0.000001466 0.000001883 39 1 0.000000100 0.000002670 0.000000097 40 1 0.000000314 -0.000003512 -0.000001905 41 1 0.000000218 0.000002675 -0.000000522 42 1 -0.000000958 -0.000004666 0.000002938 43 1 0.000000234 -0.000003502 -0.000001394 44 1 -0.000001555 0.000000302 0.000006247 45 1 0.000000142 -0.000001454 -0.000000788 46 1 0.000000129 0.000003216 0.000000022 47 1 -0.000000029 0.000000818 0.000000227 48 1 -0.000000059 0.000005515 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000054 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= -2.77D-11 DEPred=-1.93D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00202 0.00280 0.00345 0.00380 0.00633 Eigenvalues --- 0.00767 0.01025 0.01393 0.01464 0.01591 Eigenvalues --- 0.01862 0.01919 0.01939 0.02107 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02250 0.02255 0.02280 0.02295 Eigenvalues --- 0.02307 0.02316 0.02324 0.02332 0.02489 Eigenvalues --- 0.02518 0.02602 0.02762 0.03188 0.04156 Eigenvalues --- 0.04927 0.05203 0.05536 0.05594 0.05684 Eigenvalues --- 0.05797 0.06068 0.06340 0.06698 0.06878 Eigenvalues --- 0.07966 0.08267 0.08563 0.09291 0.12922 Eigenvalues --- 0.14724 0.15418 0.15768 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16153 0.16225 0.16966 0.17271 Eigenvalues --- 0.18870 0.19104 0.20928 0.22129 0.22438 Eigenvalues --- 0.22545 0.22812 0.23562 0.23975 0.24359 Eigenvalues --- 0.24742 0.24928 0.24971 0.25094 0.25176 Eigenvalues --- 0.25414 0.25673 0.25994 0.26403 0.27823 Eigenvalues --- 0.28937 0.29660 0.30669 0.31718 0.32791 Eigenvalues --- 0.32998 0.34000 0.34167 0.34491 0.34969 Eigenvalues --- 0.35003 0.35046 0.35305 0.35680 0.35886 Eigenvalues --- 0.35940 0.35976 0.36050 0.36146 0.36161 Eigenvalues --- 0.36187 0.36282 0.36533 0.36619 0.36705 Eigenvalues --- 0.38110 0.40256 0.41928 0.42832 0.42979 Eigenvalues --- 0.44010 0.44648 0.45223 0.46052 0.46566 Eigenvalues --- 0.47247 0.47727 0.48010 0.48310 0.48344 Eigenvalues --- 0.48915 0.49108 0.50450 0.52153 0.53214 Eigenvalues --- 0.54055 0.54248 0.55789 0.57063 0.61715 Eigenvalues --- 0.66025 0.66784 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.26387775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01541834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01574 D11 1.05763 -0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96348 D14 -2.24633 -0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90842 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 -0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00005 0.00005 -3.03715 D90 0.10459 0.00000 0.00000 0.00005 0.00005 0.10464 D91 0.10996 0.00000 0.00000 0.00005 0.00005 0.11001 D92 -3.03144 0.00000 0.00000 0.00005 0.00005 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.804151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589740 2.604818 2 9 0 -3.553210 -0.922570 1.742788 3 9 0 -6.929473 -0.949138 -1.488805 4 8 0 -0.781924 0.296164 -1.225499 5 7 0 -2.162955 1.985912 0.796588 6 7 0 1.557647 -1.052120 0.242967 7 7 0 -1.952308 2.722395 -0.314903 8 7 0 -3.769995 3.465092 0.788657 9 7 0 8.637552 0.813724 -1.740337 10 6 0 -1.499928 -0.193395 -0.121944 11 6 0 -0.867511 -1.557395 0.270766 12 6 0 -1.362003 0.809635 1.042952 13 6 0 -2.968105 -0.399166 -0.485151 14 6 0 -0.773081 -2.484153 -0.937949 15 6 0 0.486261 -1.378416 0.890782 16 6 0 -3.928669 -0.756602 0.453170 17 6 0 -3.409644 -0.235986 -1.795241 18 6 0 2.649078 -0.943739 1.072462 19 6 0 -5.261913 -0.947324 0.151718 20 6 0 -4.738705 -0.418103 -2.151151 21 6 0 -3.256394 2.432419 1.429527 22 6 0 2.388543 -1.197903 2.391559 23 6 0 -5.642528 -0.770699 -1.166581 24 6 0 3.943390 -0.573156 0.490923 25 6 0 -2.940959 3.596730 -0.270639 26 6 0 5.117474 -0.564236 1.250490 27 6 0 4.009602 -0.218064 -0.859902 28 6 0 6.324767 -0.207240 0.682289 29 6 0 5.212679 0.139734 -1.438533 30 6 0 6.379293 0.147879 -0.669328 31 6 0 7.625292 0.515449 -1.260753 32 1 0 -1.527382 -1.994835 1.021253 33 1 0 -0.315920 1.101864 1.117520 34 1 0 -1.683420 0.381068 1.987336 35 1 0 -0.090134 -2.060892 -1.669895 36 1 0 -1.751067 -2.613714 -1.398581 37 1 0 -0.399899 -3.460454 -0.633880 38 1 0 -1.005497 1.237537 -1.313786 39 1 0 -2.679809 0.034304 -2.543599 40 1 0 -5.973247 -1.219411 0.915826 41 1 0 -5.075239 -0.290694 -3.168994 42 1 0 -3.627180 1.983687 2.335879 43 1 0 3.062511 -1.175399 3.230308 44 1 0 -3.059314 4.354089 -1.027052 45 1 0 5.093032 -0.845689 2.293864 46 1 0 3.100943 -0.226636 -1.443255 47 1 0 7.228198 -0.204268 1.274656 48 1 0 5.256822 0.414274 -2.482560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531206 4.239819 6.277935 0.000000 5 N 4.945553 3.359668 6.046258 2.975119 0.000000 6 N 2.557852 5.327956 8.662612 3.073736 4.835185 7 N 5.860536 4.481378 6.295265 2.843516 1.349886 8 N 7.010927 4.495435 5.886813 4.798698 2.184174 9 N 9.332348 12.796936 15.668542 9.447722 11.156207 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809159 12 C 3.549328 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953261 4.165814 6.368741 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981804 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238442 9.915077 4.311583 5.640444 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345990 4.101542 2.349503 4.125909 4.593794 21 C 5.787720 3.382630 5.783001 4.211384 1.339997 22 C 1.711771 5.983406 10.096759 5.036587 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608434 11.058021 5.102000 6.627948 25 C 6.977622 4.985259 6.169043 4.057946 2.083026 26 C 4.699344 8.692038 12.360454 6.455517 7.727479 27 C 4.960115 8.029100 10.981500 4.832888 6.760320 28 C 6.069808 9.960461 13.451354 7.375508 8.767234 29 C 6.275435 9.385633 12.190981 6.000426 7.924904 30 C 6.751811 10.277100 13.379022 7.184312 8.859869 31 C 8.175440 11.663964 14.630044 8.410149 10.109633 32 H 2.791835 2.402987 6.047848 3.294280 4.037422 33 H 3.250103 3.869023 7.398555 2.521121 2.072697 34 H 3.180976 2.292464 6.432268 3.337995 2.055081 35 H 4.379216 4.993504 6.931475 2.496352 5.172693 36 H 4.822951 3.996985 5.440114 3.071903 5.113216 37 H 3.908815 4.693909 7.047903 3.822058 5.900636 38 H 5.136293 4.527643 6.317093 0.971578 2.520605 39 H 6.388346 4.477896 4.487694 2.325495 3.902916 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749119 5.421270 42 H 5.646097 2.967079 5.842500 4.860723 2.124471 43 H 2.444569 6.785603 11.052645 6.066250 6.574373 44 H 7.932430 5.979889 6.581456 4.657537 3.120478 45 H 4.431104 8.664127 12.603964 6.942971 7.931529 46 H 4.882443 7.410327 10.056507 3.923951 6.133587 47 H 6.770411 10.815446 14.444071 8.406144 9.655009 48 H 7.094786 9.861915 12.302529 6.169327 8.262925 6 7 8 9 10 6 N 0.000000 7 N 5.184396 0.000000 8 N 7.006194 2.252428 0.000000 9 N 7.585507 10.854494 12.937264 0.000000 10 C 3.196769 2.956977 4.400787 10.315134 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553936 2.418860 3.593681 10.379683 1.543397 13 C 4.630220 3.287091 4.147060 11.736179 1.526371 14 C 2.979526 5.374653 6.881582 10.003992 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524844 16 C 5.498289 4.074230 4.237974 12.852521 2.558660 17 C 5.430870 3.614864 4.528174 12.092967 2.539440 18 C 1.375147 6.044673 7.792485 6.845607 4.382221 19 C 6.820976 4.963674 4.701163 14.137762 3.846536 20 C 6.765932 4.582416 4.965891 13.439138 3.828558 21 C 6.060110 2.197217 1.319437 12.415079 3.519537 22 C 2.308266 6.444895 7.889260 7.756889 4.737820 23 C 7.342244 5.152162 5.027053 14.379161 4.311112 24 C 2.445947 6.802152 8.711624 5.379323 5.490858 25 C 6.489457 1.320549 1.351569 11.998627 4.057552 26 C 3.731689 7.951995 9.769129 4.820246 6.768390 27 C 2.814969 6.669910 8.763876 4.822621 5.558787 28 C 4.861302 8.836692 10.742512 3.501494 7.865928 29 C 4.196095 7.698683 9.833962 3.503585 6.848610 30 C 5.051786 8.727504 10.776719 2.586531 7.905581 31 C 6.444746 9.873990 11.947930 1.159155 9.223284 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985757 2.712144 4.198051 9.402927 2.148450 34 H 3.949857 3.294604 3.911755 10.982040 2.193796 35 H 2.718795 5.308816 7.079715 9.189172 2.805569 36 H 4.010093 5.448753 6.768454 10.944749 2.747875 37 H 3.225046 6.382737 7.832263 10.058249 3.485085 38 H 3.773025 2.024604 4.126102 9.661779 1.926789 39 H 5.186646 3.566815 4.905379 11.372572 2.703401 40 H 7.562744 5.763720 5.178326 14.988805 4.705344 41 H 7.497761 5.193961 5.610044 13.831177 4.698599 42 H 6.362298 3.221417 2.146823 12.977211 3.912260 43 H 3.347241 7.273908 8.612721 7.729489 5.746109 44 H 7.221937 2.096436 2.142938 12.241718 4.891883 45 H 4.092400 8.317074 9.970042 5.620681 7.051861 46 H 2.430335 5.958633 8.112958 5.641334 4.786959 47 H 5.825666 9.765949 11.604338 3.480340 8.839162 48 H 4.823142 7.873863 10.074312 3.484221 7.182996 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377665 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807468 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430303 5.995371 5.368443 22 C 3.902421 4.462684 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493390 24 C 4.915481 5.510357 6.982246 5.285705 3.572123 25 C 5.581873 3.462156 4.001741 6.490156 6.151976 26 C 6.145427 6.626780 8.271415 6.570692 4.715974 27 C 5.182513 5.790609 6.990110 5.292949 4.101858 28 C 7.329470 7.762122 9.367883 7.628168 5.958462 29 C 6.539927 7.059247 8.253761 6.554745 5.483567 30 C 7.503859 7.955971 9.365203 7.626022 6.284214 31 C 8.875242 9.282514 10.661057 8.923816 7.692956 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714768 1.085744 2.893506 4.194699 3.000956 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747832 3.732114 39 H 3.706559 3.898858 2.123257 3.543494 4.880036 40 H 5.157410 5.039520 3.415613 5.663724 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505674 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784914 7.210850 7.007910 45 H 6.334629 6.780292 8.538399 6.894959 4.845078 46 H 4.522987 5.212769 6.146632 4.512181 3.689293 47 H 8.269175 8.652932 10.348890 8.608947 6.854174 48 H 6.998266 7.509619 8.502985 6.866326 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188437 6.811794 4.132502 4.810819 22 C 6.622633 7.216202 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874286 7.707616 1.466548 9.219146 9.076528 25 C 4.522274 4.151360 7.325864 5.119926 4.784046 26 C 9.083250 9.060683 2.503737 10.444412 10.427693 27 C 8.064138 7.477994 2.472177 9.355009 8.845350 28 C 10.270698 10.044787 3.768999 11.622409 11.422489 29 C 9.377963 8.637874 3.748474 10.650243 9.992449 30 C 10.408274 9.860950 4.259104 11.721402 11.230584 31 C 11.749453 11.073398 5.686460 13.046641 12.431120 32 H 2.760819 3.816950 4.306999 3.974933 4.781509 33 H 4.116698 4.454789 3.602462 5.440109 5.705746 34 H 2.947728 4.203391 4.621974 4.235532 5.205816 35 H 4.576345 3.790138 4.033836 5.595142 4.953744 36 H 3.408783 2.926058 5.315651 4.184056 3.783260 37 H 4.576539 4.561197 4.306010 5.529210 5.512100 38 H 3.955206 2.860593 4.879350 5.003838 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338364 4.694723 7.039706 4.004215 5.209368 43 H 7.534221 8.247875 2.209274 8.878388 9.507501 44 H 5.391289 4.667080 8.066020 5.860540 5.182448 45 H 9.207996 9.454525 2.733926 10.574688 10.798336 46 H 7.300187 6.520102 2.654665 8.544045 7.873872 47 H 11.200696 11.071991 4.642849 12.562484 12.449444 48 H 9.714046 8.717963 4.613318 10.928731 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858203 2.533826 9.730167 0.000000 25 C 2.084630 7.647183 5.213024 8.084688 0.000000 26 C 8.895711 3.025002 11.030073 1.398391 9.195967 27 C 8.066055 3.762967 9.672800 1.398286 7.950483 28 C 9.966184 4.404188 12.122374 2.416914 10.061408 29 C 9.230784 4.943139 10.896713 2.417045 8.932894 30 C 10.122786 5.206366 12.067113 2.792794 9.945885 31 C 11.372048 6.610483 13.330344 4.220170 11.050804 32 H 4.770404 4.224608 4.818667 5.677302 5.910397 33 H 3.242548 3.771767 6.090678 4.619528 3.878424 34 H 2.644511 4.386050 5.191175 5.900066 4.125571 35 H 6.310426 4.835701 5.722500 4.811632 6.487974 36 H 5.977263 5.788442 4.312076 6.337266 6.423217 37 H 6.866088 4.695512 5.916393 5.335338 7.509512 38 H 3.744335 5.583947 5.055367 5.570194 3.224896 39 H 4.676445 7.180690 3.364805 7.310546 4.233842 40 H 4.580507 8.491042 2.155722 9.946751 5.813577 41 H 5.645347 9.351515 2.135856 9.737065 5.297893 42 H 1.077179 6.805479 4.890347 8.200904 3.141137 43 H 7.495848 1.076215 9.760846 2.939876 8.430391 44 H 3.125130 8.496510 5.740724 8.695968 1.076922 45 H 9.011437 2.729077 11.279741 2.155586 9.531882 46 H 7.465869 4.019536 8.764750 2.137951 7.245532 47 H 10.812159 5.065278 13.112440 3.397099 10.965732 48 H 9.583954 5.880746 11.042272 3.397311 9.067757 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684659 4.935843 6.782471 6.166401 6.994912 34 H 6.905701 6.393452 8.135129 7.703960 8.492325 35 H 6.155308 4.567268 7.079530 5.745964 6.908928 36 H 7.641649 6.262158 8.679875 7.488446 8.617480 37 H 6.510018 5.477945 7.585304 6.716386 7.679764 38 H 6.878421 5.241756 7.733335 6.315572 7.492517 39 H 8.692007 6.902662 9.568024 7.970172 9.251655 40 H 11.115095 10.188875 12.341806 11.511525 12.528664 41 H 11.112968 9.373981 12.033266 10.441313 11.732305 42 H 9.172729 8.566280 10.323554 9.787208 10.608061 43 H 2.918231 4.306192 4.251123 5.305739 5.287653 44 H 9.810046 8.420339 10.573011 9.292792 10.339607 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310410 3.326628 0.000000 34 H 9.860033 2.569549 1.773748 0.000000 35 H 8.144490 3.051610 4.221811 4.677294 0.000000 36 H 9.885685 2.507716 4.711256 4.520811 1.771418 37 H 8.977999 2.481677 4.887658 4.824468 1.768631 38 H 8.661105 4.021567 2.530844 3.477143 3.441560 39 H 10.395782 4.260712 4.486808 4.652140 3.443780 40 H 13.880471 4.514212 6.118361 4.702370 6.481131 41 H 12.868362 5.748875 6.554734 6.208336 5.498379 42 H 11.904184 4.686794 3.636819 2.543241 6.701906 43 H 6.621749 5.159314 4.589510 5.146983 5.893663 44 H 11.355641 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838857 5.868008 6.893417 6.637268 46 H 4.588434 5.533689 4.471849 5.918479 3.687660 47 H 2.665327 8.940387 7.657963 8.959212 8.104037 48 H 2.666965 8.006618 6.669993 8.255182 5.947840 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030780 4.588937 2.400735 0.000000 40 H 5.012720 6.203714 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213058 6.990957 4.555218 5.339186 4.216683 43 H 6.831244 5.669366 6.558944 8.232595 9.327577 44 H 7.099284 8.264028 3.743431 4.593961 6.582528 45 H 7.975071 6.751369 7.385596 9.197418 11.158010 46 H 5.407600 4.834104 4.361585 5.890326 9.428244 47 H 9.673615 8.510765 8.750576 10.620950 13.245279 48 H 7.710656 7.101382 6.423429 7.945955 11.846197 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.390224 7.451966 0.000000 44 H 5.497806 4.153381 9.283162 0.000000 45 H 11.556149 9.167837 2.260233 10.223842 0.000000 46 H 8.356568 8.027143 4.769048 7.687980 4.279918 47 H 13.081593 11.124414 4.703256 11.485182 2.451355 48 H 10.378807 10.227702 6.322888 9.316586 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470102219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071782917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3401 3102. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003521 -0.000002070 2 9 0.000000218 -0.000003806 -0.000001319 3 9 0.000000385 -0.000000412 -0.000001584 4 8 -0.000000049 0.000001460 0.000000549 5 7 -0.000001083 -0.000001889 0.000002999 6 7 0.000000244 0.000000205 -0.000001276 7 7 -0.000000938 -0.000000283 0.000003823 8 7 -0.000001412 -0.000002815 0.000005013 9 7 -0.000000307 0.000005633 0.000001818 10 6 0.000000017 -0.000000422 -0.000000192 11 6 0.000000488 -0.000000685 -0.000002155 12 6 -0.000000367 -0.000002051 0.000001239 13 6 0.000000101 -0.000000405 -0.000000542 14 6 0.000000933 0.000001069 -0.000003455 15 6 0.000000494 -0.000001033 -0.000001845 16 6 0.000000176 -0.000002086 -0.000001259 17 6 0.000000155 0.000001323 -0.000000336 18 6 0.000000217 -0.000000608 -0.000001113 19 6 0.000000290 -0.000002148 -0.000001526 20 6 0.000000201 0.000001328 -0.000000691 21 6 -0.000000936 -0.000003182 0.000003557 22 6 0.000000224 -0.000002526 -0.000001313 23 6 0.000000348 -0.000000414 -0.000001153 24 6 0.000000206 0.000000750 -0.000000483 25 6 -0.000001232 -0.000000561 0.000005149 26 6 0.000000109 0.000000105 -0.000000354 27 6 0.000000080 0.000002695 0.000000009 28 6 -0.000000031 0.000001349 0.000000211 29 6 0.000000004 0.000003957 0.000000650 30 6 -0.000000067 0.000003311 0.000000662 31 6 -0.000000082 0.000004646 0.000001243 32 1 0.000000650 -0.000002035 -0.000002773 33 1 -0.000000484 -0.000001706 0.000001719 34 1 -0.000000285 -0.000003449 0.000000579 35 1 0.000000791 0.000002346 -0.000002787 36 1 0.000001006 0.000001359 -0.000003679 37 1 0.000001264 0.000000759 -0.000004833 38 1 -0.000000424 0.000001545 0.000001874 39 1 0.000000086 0.000002667 0.000000055 40 1 0.000000384 -0.000003508 -0.000001923 41 1 0.000000225 0.000002683 -0.000000548 42 1 -0.000000863 -0.000004632 0.000002708 43 1 0.000000229 -0.000003500 -0.000001359 44 1 -0.000001594 0.000000379 0.000006197 45 1 0.000000150 -0.000001398 -0.000000773 46 1 0.000000120 0.000003192 -0.000000003 47 1 -0.000000013 0.000000839 0.000000265 48 1 -0.000000060 0.000005474 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000038 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= 1.59D-11 DEPred=-1.80D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.53166289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11001 -0.00000 0.00000 -0.00005 -0.00005 0.10996 D92 -3.03139 -0.00000 0.00000 -0.00005 -0.00005 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.348984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589720 2.604816 2 9 0 -3.553214 -0.922594 1.742780 3 9 0 -6.929467 -0.949145 -1.488824 4 8 0 -0.781925 0.296186 -1.225486 5 7 0 -2.162973 1.985910 0.796609 6 7 0 1.557652 -1.052114 0.242962 7 7 0 -1.952321 2.722406 -0.314873 8 7 0 -3.770023 3.465079 0.788680 9 7 0 8.637571 0.813673 -1.740350 10 6 0 -1.499931 -0.193386 -0.121938 11 6 0 -0.867507 -1.557386 0.270761 12 6 0 -1.362016 0.809635 1.042967 13 6 0 -2.968106 -0.399161 -0.485152 14 6 0 -0.773075 -2.484135 -0.937960 15 6 0 0.486265 -1.378405 0.890777 16 6 0 -3.928670 -0.756614 0.453162 17 6 0 -3.409642 -0.235967 -1.795241 18 6 0 2.649082 -0.943728 1.072458 19 6 0 -5.261913 -0.947341 0.151705 20 6 0 -4.738701 -0.418088 -2.151157 21 6 0 -3.256421 2.432404 1.429544 22 6 0 2.388545 -1.197884 2.391557 23 6 0 -5.642524 -0.770702 -1.166593 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940977 3.596735 -0.270607 26 6 0 5.117471 -0.564183 1.250499 27 6 0 4.009621 -0.218126 -0.859923 28 6 0 6.324767 -0.207200 0.682296 29 6 0 5.212701 0.139658 -1.438556 30 6 0 6.379306 0.147853 -0.669338 31 6 0 7.625308 0.515409 -1.260764 32 1 0 -1.527375 -1.994835 1.021247 33 1 0 -0.315936 1.101869 1.117542 34 1 0 -1.683435 0.381059 1.987346 35 1 0 -0.090132 -2.060865 -1.669905 36 1 0 -1.751060 -2.613699 -1.398590 37 1 0 -0.399886 -3.460435 -0.633899 38 1 0 -1.005500 1.237560 -1.313763 39 1 0 -2.679806 0.034336 -2.543594 40 1 0 -5.973246 -1.219441 0.915807 41 1 0 -5.075233 -0.290668 -3.168999 42 1 0 -3.627212 1.983659 2.335887 43 1 0 3.062512 -1.175379 3.230306 44 1 0 -3.059331 4.354102 -1.027012 45 1 0 5.093020 -0.845581 2.293888 46 1 0 3.100970 -0.226737 -1.443287 47 1 0 7.228190 -0.204187 1.274675 48 1 0 5.256853 0.414148 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531195 4.239820 6.277935 0.000000 5 N 4.945540 3.359674 6.046256 2.975118 0.000000 6 N 2.557852 5.327963 8.662614 3.073739 4.835201 7 N 5.860520 4.481386 6.295271 2.843517 1.349886 8 N 7.010915 4.495441 5.886806 4.798695 2.184174 9 N 9.332349 12.796955 15.668550 9.447740 11.156256 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549315 2.879533 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410599 2.824839 14 C 3.953267 4.165807 6.368737 2.795162 4.992178 15 C 1.744968 4.153440 7.799991 2.981800 4.283217 16 C 5.204051 1.353378 3.579548 3.718635 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238450 9.915079 4.311582 5.640456 19 C 6.511873 2.334905 2.339247 4.849051 4.315471 20 C 7.345989 4.101542 2.349503 4.125909 4.593789 21 C 5.787709 3.382634 5.782993 4.211382 1.339997 22 C 1.711771 5.983410 10.096761 5.036578 5.778989 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608445 11.058024 5.102005 6.627971 25 C 6.977606 4.985268 6.169046 4.057946 2.083026 26 C 4.699343 8.692042 12.360453 6.455510 7.727474 27 C 4.960117 8.029123 10.981510 4.832915 6.760384 28 C 6.069808 9.960468 13.451355 7.375507 8.767242 29 C 6.275437 9.385657 12.190991 6.000454 7.924972 30 C 6.751812 10.277117 13.379028 7.184325 8.859908 31 C 8.175441 11.663983 14.630051 8.410165 10.109678 32 H 2.791835 2.402985 6.047853 3.294280 4.037422 33 H 3.250085 3.869024 7.398554 2.521121 2.072697 34 H 3.180967 2.292466 6.432267 3.337995 2.055081 35 H 4.379222 4.993498 6.931466 2.496353 5.172692 36 H 4.822956 3.996974 5.440108 3.071908 5.113215 37 H 3.908826 4.693903 7.047901 3.822059 5.900636 38 H 5.136277 4.527646 6.317097 0.971578 2.520603 39 H 6.388342 4.477896 4.487694 2.325495 3.902910 40 H 6.928410 2.574598 2.601859 5.816535 4.980629 41 H 8.294218 5.180873 2.587424 4.749119 5.421264 42 H 5.646090 2.967079 5.842486 4.860719 2.124471 43 H 2.444568 6.785607 11.052647 6.066241 6.574369 44 H 7.932413 5.979899 6.581463 4.657537 3.120478 45 H 4.431103 8.664122 12.603961 6.942953 7.931495 46 H 4.882447 7.410359 10.056521 3.923998 6.133681 47 H 6.770410 10.815448 14.444070 8.406136 9.655000 48 H 7.094788 9.861946 12.302543 6.169367 8.263017 6 7 8 9 10 6 N 0.000000 7 N 5.184409 0.000000 8 N 7.006209 2.252428 0.000000 9 N 7.585509 10.854541 12.937324 0.000000 10 C 3.196776 2.956979 4.400785 10.315152 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553920 12 C 3.553952 2.418860 3.593681 10.379721 1.543397 13 C 4.630225 3.287096 4.147056 11.736193 1.526371 14 C 2.979521 5.374656 6.881579 10.003980 2.538058 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498294 4.074238 4.237975 12.852537 2.558660 17 C 5.430873 3.614865 4.528164 12.092977 2.539440 18 C 1.375147 6.044678 7.792498 6.845608 4.382225 19 C 6.820980 4.963682 4.701162 14.137775 3.846536 20 C 6.765933 4.582418 4.965880 13.439146 3.828558 21 C 6.060127 2.197218 1.319437 12.415134 3.519534 22 C 2.308266 6.444886 7.889258 7.756890 4.737817 23 C 7.342246 5.152168 5.027046 14.379171 4.311111 24 C 2.445947 6.802169 8.711649 5.379324 5.490867 25 C 6.489470 1.320549 1.351569 11.998682 4.057553 26 C 3.731691 7.951982 9.769124 4.820246 6.768388 27 C 2.814968 6.669975 8.763947 4.822622 5.558812 28 C 4.861304 8.836692 10.742520 3.501494 7.865931 29 C 4.196094 7.698753 9.834040 3.503585 6.848637 30 C 5.051788 8.727541 10.776766 2.586531 7.905596 31 C 6.444747 9.874033 11.947985 1.159155 9.223301 32 H 3.318409 4.921195 5.907133 10.901388 2.133739 33 H 2.985777 2.712141 4.198051 9.402972 2.148451 34 H 3.949875 3.294604 3.911755 10.982078 2.193796 35 H 2.718792 5.308818 7.079710 9.189163 2.805568 36 H 4.010090 5.448758 6.768449 10.944740 2.747876 37 H 3.225035 6.382740 7.832261 10.058224 3.485085 38 H 3.773029 2.024604 4.126100 9.661805 1.926789 39 H 5.186648 3.566813 4.905367 11.372581 2.703402 40 H 7.562747 5.763729 5.178328 14.988819 4.705343 41 H 7.497762 5.193961 5.610030 13.831182 4.698599 42 H 6.362316 3.221417 2.146823 12.977267 3.912256 43 H 3.347241 7.273897 8.612719 7.729491 5.746105 44 H 7.221949 2.096436 2.142938 12.241773 4.891885 45 H 4.092405 8.317030 9.970004 5.620680 7.051848 46 H 2.430332 5.958735 8.113059 5.641334 4.786999 47 H 5.825668 9.765930 11.604327 3.480340 8.839159 48 H 4.823140 7.873962 10.074419 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377677 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868138 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792505 2.524201 3.430298 5.995367 5.368447 22 C 3.902421 4.462682 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510377 6.982252 5.285700 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626779 8.271413 6.570700 4.715976 27 C 5.182513 5.790662 6.990129 5.292926 4.101858 28 C 7.329472 7.762130 9.367885 7.628172 5.958463 29 C 6.539927 7.059301 8.253781 6.554723 5.483567 30 C 7.503860 7.956004 9.365215 7.626012 6.284215 31 C 8.875243 9.282550 10.661071 8.923805 7.692957 32 H 1.090878 2.809425 2.625094 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158544 2.616622 34 H 2.714770 1.085744 2.893505 4.194700 3.000963 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421652 2.686499 3.747834 3.732109 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663716 6.461515 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941631 2.860260 3.751068 6.230999 5.505679 43 H 4.934560 5.319885 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784919 7.210852 7.007910 45 H 6.334633 6.780267 8.538390 6.894981 4.845081 46 H 4.522985 5.212846 6.146661 4.512142 3.689292 47 H 8.269177 8.652928 10.348887 8.608958 6.854175 48 H 6.998265 7.509689 8.503012 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188427 6.811808 4.132499 4.810808 22 C 6.622635 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707619 1.466548 9.219153 9.076531 25 C 4.522281 4.151357 7.325871 5.119933 4.784044 26 C 9.083251 9.060680 2.503737 10.444413 10.427691 27 C 8.064157 7.478008 2.472178 9.355025 8.845361 28 C 10.270702 10.044787 3.769000 11.622412 11.422488 29 C 9.377983 8.637889 3.748475 10.650259 9.992461 30 C 10.408287 9.860957 4.259105 11.721413 11.230590 31 C 11.749468 11.073408 5.686461 13.046653 12.431127 32 H 2.760821 3.816956 4.306998 3.974937 4.781516 33 H 4.116699 4.454788 3.602475 5.440110 5.705744 34 H 2.947728 4.203389 4.621989 4.235532 5.205813 35 H 4.576337 3.790133 4.033837 5.595133 4.953738 36 H 3.408773 2.926061 5.315650 4.184046 3.783260 37 H 4.576535 4.561200 4.306004 5.529206 5.512102 38 H 3.955209 2.860595 4.879348 5.003842 4.168835 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338357 4.694709 7.039723 4.004205 5.209353 43 H 7.534223 8.247872 2.209275 8.878391 9.507500 44 H 5.391297 4.667080 8.066025 5.860549 5.182449 45 H 9.207989 9.454516 2.733927 10.574683 10.798329 46 H 7.300214 6.520125 2.654666 8.544067 7.873890 47 H 11.200696 11.071986 4.642849 12.562484 12.449440 48 H 9.714072 8.717984 4.613319 10.928752 10.035615 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763749 8.794373 0.000000 24 C 7.858229 2.533826 9.730171 0.000000 25 C 2.084631 7.647175 5.213027 8.084707 0.000000 26 C 8.895710 3.025000 11.030072 1.398391 9.195955 27 C 8.066122 3.762969 9.672812 1.398285 7.950552 28 C 9.966195 4.404187 12.122375 2.416914 10.061409 29 C 9.230856 4.943141 10.896726 2.417045 8.932970 30 C 10.122830 5.206367 12.067121 2.792795 9.945926 31 C 11.372099 6.610485 13.330353 4.220170 11.050853 32 H 4.770403 4.224607 4.818672 5.677302 5.910399 33 H 3.242548 3.771763 6.090677 4.619553 3.878422 34 H 2.644511 4.386054 5.191173 5.900089 4.125571 35 H 6.310422 4.835705 5.722491 4.811630 6.487973 36 H 5.977257 5.788444 4.312070 6.337262 6.423218 37 H 6.866086 4.695516 5.916391 5.335326 7.509513 38 H 3.744333 5.583934 5.055371 5.570200 3.224896 39 H 4.676434 7.180686 3.364805 7.310548 4.233836 40 H 4.580506 8.491045 2.155722 9.946759 5.813586 41 H 5.645334 9.351513 2.135856 9.737066 5.297889 42 H 1.077179 6.805486 4.890333 8.200933 3.141137 43 H 7.495849 1.076215 9.760847 2.939877 8.430382 44 H 3.125130 8.496500 5.740730 8.695985 1.076922 45 H 9.011405 2.729073 11.279736 2.155586 9.531837 46 H 7.465963 4.019540 8.764768 2.137951 7.245636 47 H 10.812153 5.065276 13.112438 3.397100 10.965713 48 H 9.584051 5.880749 11.042290 3.397311 9.067865 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364495 33 H 5.684656 4.935909 6.782479 6.166467 6.994951 34 H 6.905704 6.393501 8.135140 7.704011 8.492358 35 H 6.155318 4.567245 7.079537 5.745942 6.908921 36 H 7.641657 6.262139 8.679879 7.488427 8.617473 37 H 6.510028 5.477902 7.585306 6.716344 7.679743 38 H 6.878408 5.241797 7.733330 6.315614 7.492536 39 H 8.692002 6.902675 9.568021 7.970186 9.251661 40 H 11.115097 10.188891 12.341810 11.511542 12.528676 41 H 11.112965 9.373989 12.033263 10.441321 11.732308 42 H 9.172733 8.566345 10.323570 9.787278 10.608107 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810030 8.420409 10.573008 9.292870 10.339648 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310453 3.326625 0.000000 34 H 9.860070 2.569548 1.773748 0.000000 35 H 8.144482 3.051610 4.221817 4.677296 0.000000 36 H 9.885676 2.507716 4.711258 4.520809 1.771418 37 H 8.977975 2.481677 4.887660 4.824470 1.768631 38 H 8.661129 4.021567 2.530841 3.477142 3.441561 39 H 10.395790 4.260718 4.486806 4.652138 3.443779 40 H 13.880484 4.514214 6.118361 4.702369 6.481122 41 H 12.868366 5.748882 6.554731 6.208333 5.498374 42 H 11.904236 4.686791 3.636821 2.543240 6.701901 43 H 6.621751 5.159313 4.589503 5.146986 5.893667 44 H 11.355691 6.844798 4.764698 5.173443 7.097976 45 H 4.571688 6.838861 5.867977 6.893400 6.637290 46 H 4.588434 5.533685 4.471944 5.918547 3.687616 47 H 2.665328 8.940389 7.657957 8.959212 8.104051 48 H 2.666965 8.006614 6.670077 8.255246 5.947807 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030790 4.588943 2.400736 0.000000 40 H 5.012708 6.203708 5.973805 4.938234 0.000000 41 H 4.425036 6.191367 4.726532 2.496964 4.284237 42 H 6.213047 6.990953 4.555215 5.339173 4.216676 43 H 6.831246 5.669370 6.558930 8.232590 9.327581 44 H 7.099288 8.264029 3.743432 4.593957 6.582540 45 H 7.975090 6.751401 7.385564 9.197407 11.158007 46 H 5.407567 4.834037 4.361655 5.890349 9.428265 47 H 9.673626 8.510779 8.750560 10.620944 13.245280 48 H 7.710628 7.101322 6.423492 7.945976 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.390222 7.451973 0.000000 44 H 5.497805 4.153381 9.283150 0.000000 45 H 11.556142 9.167813 2.260223 10.223791 0.000000 46 H 8.356582 8.027231 4.769054 7.688087 4.279919 47 H 13.081587 11.124414 4.703252 11.485158 2.451354 48 H 10.378821 10.227793 6.322893 9.316700 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462138191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063818927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3335 2779. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000003440 -0.000002161 2 9 0.000000214 -0.000003811 -0.000001428 3 9 0.000000496 -0.000000408 -0.000001516 4 8 0.000000001 0.000001492 0.000000503 5 7 -0.000000417 -0.000002042 0.000002758 6 7 0.000000452 0.000000263 -0.000001246 7 7 -0.000001148 -0.000000263 0.000004087 8 7 -0.000001117 -0.000002260 0.000004825 9 7 -0.000000185 0.000005707 0.000001752 10 6 0.000000030 -0.000000324 -0.000000262 11 6 0.000000534 -0.000000685 -0.000002069 12 6 -0.000000407 -0.000001872 0.000001323 13 6 0.000000144 -0.000000372 -0.000000642 14 6 0.000000911 0.000000986 -0.000003494 15 6 0.000000355 -0.000001163 -0.000001681 16 6 0.000000149 -0.000002145 -0.000000943 17 6 0.000000119 0.000001289 -0.000000424 18 6 0.000000189 -0.000000586 -0.000001029 19 6 0.000000470 -0.000002140 -0.000001345 20 6 0.000000256 0.000001328 -0.000000659 21 6 -0.000001196 -0.000003370 0.000003436 22 6 0.000000383 -0.000002539 -0.000001519 23 6 0.000000093 -0.000000380 -0.000001538 24 6 0.000000163 0.000000736 -0.000000378 25 6 -0.000001591 -0.000000753 0.000005145 26 6 0.000000128 0.000000075 -0.000000410 27 6 0.000000093 0.000002756 -0.000000047 28 6 -0.000000024 0.000001312 0.000000258 29 6 -0.000000073 0.000003974 0.000000672 30 6 -0.000000008 0.000003325 0.000000677 31 6 -0.000000273 0.000004551 0.000001354 32 1 0.000000595 -0.000002020 -0.000002780 33 1 -0.000000515 -0.000001734 0.000001728 34 1 -0.000000306 -0.000003524 0.000000602 35 1 0.000000827 0.000002382 -0.000002819 36 1 0.000001003 0.000001368 -0.000003667 37 1 0.000001262 0.000000771 -0.000004819 38 1 -0.000000463 0.000001492 0.000001861 39 1 0.000000082 0.000002656 0.000000102 40 1 0.000000306 -0.000003511 -0.000001905 41 1 0.000000227 0.000002670 -0.000000521 42 1 -0.000000936 -0.000004698 0.000002908 43 1 0.000000228 -0.000003502 -0.000001384 44 1 -0.000001550 0.000000308 0.000006252 45 1 0.000000142 -0.000001442 -0.000000805 46 1 0.000000127 0.000003215 0.000000016 47 1 -0.000000036 0.000000820 0.000000224 48 1 -0.000000056 0.000005509 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000045 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -4.77D-11 DEPred=-1.35D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.30560175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05763 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 -0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10996 0.00000 0.00000 0.00005 0.00005 0.11001 D92 -3.03143 0.00000 0.00000 0.00005 0.00005 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.741504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589747 2.604817 2 9 0 -3.553209 -0.922564 1.742789 3 9 0 -6.929474 -0.949136 -1.488801 4 8 0 -0.781923 0.296160 -1.225503 5 7 0 -2.162950 1.985912 0.796585 6 7 0 1.557646 -1.052121 0.242967 7 7 0 -1.952310 2.722390 -0.314911 8 7 0 -3.769985 3.465097 0.788662 9 7 0 8.637549 0.813735 -1.740332 10 6 0 -1.499927 -0.193397 -0.121947 11 6 0 -0.867512 -1.557397 0.270764 12 6 0 -1.361999 0.809634 1.042948 13 6 0 -2.968105 -0.399166 -0.485152 14 6 0 -0.773083 -2.484157 -0.937949 15 6 0 0.486260 -1.378419 0.890781 16 6 0 -3.928669 -0.756598 0.453171 17 6 0 -3.409645 -0.235990 -1.795243 18 6 0 2.649076 -0.943741 1.072462 19 6 0 -5.261913 -0.947319 0.151721 20 6 0 -4.738706 -0.418106 -2.151151 21 6 0 -3.256384 2.432425 1.429531 22 6 0 2.388542 -1.197909 2.391559 23 6 0 -5.642529 -0.770697 -1.166579 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940957 3.596729 -0.270642 26 6 0 5.117473 -0.564239 1.250490 27 6 0 4.009600 -0.218059 -0.859900 28 6 0 6.324765 -0.207241 0.682291 29 6 0 5.212676 0.139741 -1.438530 30 6 0 6.379291 0.147884 -0.669326 31 6 0 7.625289 0.515457 -1.260749 32 1 0 -1.527384 -1.994836 1.021252 33 1 0 -0.315916 1.101861 1.117514 34 1 0 -1.683416 0.381068 1.987333 35 1 0 -0.090134 -2.060897 -1.669896 36 1 0 -1.751068 -2.613717 -1.398582 37 1 0 -0.399902 -3.460458 -0.633879 38 1 0 -1.005499 1.237532 -1.313793 39 1 0 -2.679810 0.034297 -2.543601 40 1 0 -5.973247 -1.219403 0.915830 41 1 0 -5.075241 -0.290700 -3.168994 42 1 0 -3.627164 1.983698 2.335887 43 1 0 3.062510 -1.175406 3.230307 44 1 0 -3.059316 4.354086 -1.027056 45 1 0 5.093031 -0.845696 2.293863 46 1 0 3.100940 -0.226630 -1.443252 47 1 0 7.228197 -0.204270 1.274657 48 1 0 5.256818 0.414285 -2.482556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945555 3.359665 6.046259 2.975120 0.000000 6 N 2.557851 5.327953 8.662612 3.073735 4.835181 7 N 5.860541 4.481372 6.295259 2.843515 1.349886 8 N 7.010927 4.495434 5.886821 4.798702 2.184174 9 N 9.332348 12.796931 15.668542 9.447719 11.156197 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549331 2.879529 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824840 14 C 3.953260 4.165817 6.368743 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204051 1.353377 3.579548 3.718636 3.279795 17 C 6.195073 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238439 9.915076 4.311584 5.640441 19 C 6.511870 2.334905 2.339247 4.849051 4.315468 20 C 7.345989 4.101543 2.349503 4.125910 4.593796 21 C 5.787719 3.382630 5.783011 4.211388 1.339997 22 C 1.711771 5.983404 10.096758 5.036589 5.778991 23 C 7.455128 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608430 11.058020 5.101999 6.627943 25 C 6.977625 4.985254 6.169041 4.057948 2.083026 26 C 4.699344 8.692035 12.360453 6.455517 7.727475 27 C 4.960115 8.029096 10.981500 4.832885 6.760311 28 C 6.069808 9.960457 13.451354 7.375507 8.767229 29 C 6.275435 9.385628 12.190980 6.000422 7.924894 30 C 6.751811 10.277096 13.379022 7.184309 8.859860 31 C 8.175440 11.663960 14.630044 8.410146 10.109624 32 H 2.791835 2.402987 6.047846 3.294280 4.037421 33 H 3.250107 3.869022 7.398555 2.521120 2.072698 34 H 3.180976 2.292462 6.432269 3.337995 2.055081 35 H 4.379215 4.993506 6.931478 2.496352 5.172693 36 H 4.822950 3.996989 5.440116 3.071902 5.113217 37 H 3.908812 4.693911 7.047903 3.822058 5.900636 38 H 5.136299 4.527641 6.317090 0.971578 2.520607 39 H 6.388346 4.477896 4.487694 2.325495 3.902920 40 H 6.928407 2.574599 2.601858 5.816535 4.980624 41 H 8.294218 5.180873 2.587425 4.749120 5.421274 42 H 5.646094 2.967085 5.842517 4.860728 2.124471 43 H 2.444569 6.785600 11.052644 6.066252 6.574372 44 H 7.932433 5.979883 6.581451 4.657538 3.120478 45 H 4.431104 8.664125 12.603964 6.942972 7.931527 46 H 4.882443 7.410323 10.056506 3.923946 6.133576 47 H 6.770412 10.815443 14.444071 8.406144 9.655004 48 H 7.094786 9.861911 12.302528 6.169322 8.262914 6 7 8 9 10 6 N 0.000000 7 N 5.184395 0.000000 8 N 7.006190 2.252427 0.000000 9 N 7.585507 10.854488 12.937250 0.000000 10 C 3.196767 2.956974 4.400790 10.315130 0.000000 11 C 2.477391 4.453805 5.823918 10.000648 1.553920 12 C 3.553932 2.418860 3.593681 10.379674 1.543397 13 C 4.630220 3.287086 4.147065 11.736176 1.526371 14 C 2.979527 5.374652 6.881586 10.003994 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074224 4.237977 12.852518 2.558660 17 C 5.430870 3.614861 4.528184 12.092966 2.539440 18 C 1.375147 6.044674 7.792481 6.845607 4.382221 19 C 6.820975 4.963666 4.701166 14.137759 3.846536 20 C 6.765931 4.582412 4.965902 13.439138 3.828558 21 C 6.060106 2.197217 1.319437 12.415065 3.519540 22 C 2.308266 6.444899 7.889256 7.756889 4.737821 23 C 7.342243 5.152156 5.027061 14.379161 4.311112 24 C 2.445947 6.802151 8.711617 5.379323 5.490857 25 C 6.489455 1.320549 1.351569 11.998619 4.057552 26 C 3.731689 7.951996 9.769123 4.820246 6.768389 27 C 2.814969 6.669904 8.763866 4.822621 5.558783 28 C 4.861302 8.836692 10.742503 3.501494 7.865926 29 C 4.196095 7.698677 9.833950 3.503585 6.848606 30 C 5.051786 8.727500 10.776708 2.586531 7.905578 31 C 6.444746 9.873985 11.947918 1.159155 9.223281 32 H 3.318410 4.921190 5.907134 10.901389 2.133739 33 H 2.985751 2.712147 4.198050 9.402917 2.148450 34 H 3.949851 3.294604 3.911755 10.982031 2.193795 35 H 2.718796 5.308815 7.079719 9.189175 2.805570 36 H 4.010094 5.448750 6.768460 10.944752 2.747875 37 H 3.225049 6.382736 7.832266 10.058255 3.485085 38 H 3.773026 2.024604 4.126105 9.661777 1.926788 39 H 5.186646 3.566814 4.905390 11.372571 2.703401 40 H 7.562743 5.763713 5.178327 14.988803 4.705344 41 H 7.497762 5.193958 5.610057 13.831178 4.698599 42 H 6.362293 3.221417 2.146823 12.977194 3.912266 43 H 3.347241 7.273913 8.612717 7.729489 5.746110 44 H 7.221937 2.096436 2.142938 12.241712 4.891882 45 H 4.092400 8.317078 9.970037 5.620681 7.051860 46 H 2.430335 5.958625 8.112947 5.641334 4.786954 47 H 5.825666 9.765950 11.604330 3.480340 8.839161 48 H 4.823142 7.873854 10.074299 3.484221 7.182991 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377662 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792508 2.524201 3.430310 5.995375 5.368442 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069753 2.784766 5.167177 6.493390 24 C 4.915481 5.510351 6.982245 5.285707 3.572123 25 C 5.581873 3.462156 4.001740 6.490157 6.151977 26 C 6.145426 6.626776 8.271414 6.570692 4.715974 27 C 5.182513 5.790601 6.990108 5.292952 4.101858 28 C 7.329469 7.762116 9.367882 7.628169 5.958462 29 C 6.539927 7.059238 8.253759 6.554749 5.483567 30 C 7.503859 7.955964 9.365201 7.626024 6.284214 31 C 8.875242 9.282505 10.661055 8.923818 7.692956 32 H 1.090878 2.809426 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714766 1.085744 2.893506 4.194698 3.000952 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421656 2.686494 3.747832 3.732117 39 H 3.706557 3.898860 2.123256 3.543492 4.880036 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941636 2.860261 3.751088 6.231012 5.505672 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007911 45 H 6.334629 6.780289 8.538398 6.894959 4.845077 46 H 4.522986 5.212759 6.146629 4.512185 3.689293 47 H 8.269175 8.652928 10.348889 8.608948 6.854174 48 H 6.998266 7.509609 8.502982 6.866330 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402222 4.188448 6.811788 4.132508 4.810831 22 C 6.622632 7.216202 1.368392 7.975534 8.487755 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874284 7.707616 1.466548 9.219145 9.076528 25 C 4.522271 4.151362 7.325863 5.119922 4.784048 26 C 9.083248 9.060683 2.503737 10.444410 10.427694 27 C 8.064135 7.477993 2.472177 9.355007 8.845350 28 C 10.270696 10.044787 3.768999 11.622407 11.422489 29 C 9.377960 8.637872 3.748474 10.650240 9.992449 30 C 10.408271 9.860949 4.259104 11.721400 11.230584 31 C 11.749450 11.073397 5.686460 13.046638 12.431120 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116698 4.454791 3.602458 5.440109 5.705747 34 H 2.947728 4.203392 4.621969 4.235532 5.205817 35 H 4.576347 3.790139 4.033837 5.595144 4.953745 36 H 3.408786 2.926056 5.315651 4.184059 3.783259 37 H 4.576541 4.561196 4.306011 5.529212 5.512099 38 H 3.955203 2.860590 4.879353 5.003835 4.168830 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338375 4.694738 7.039697 4.004229 5.209386 43 H 7.534220 8.247876 2.209274 8.878386 9.507501 44 H 5.391283 4.667080 8.066021 5.860533 5.182447 45 H 9.207994 9.454525 2.733926 10.574686 10.798336 46 H 7.300184 6.520101 2.654665 8.544042 7.873871 47 H 11.200694 11.071991 4.642849 12.562482 12.449444 48 H 9.714043 8.717961 4.613319 10.928728 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763766 8.794371 0.000000 24 C 7.858194 2.533826 9.730167 0.000000 25 C 2.084631 7.647184 5.213022 8.084685 0.000000 26 C 8.895703 3.025002 11.030072 1.398391 9.195966 27 C 8.066045 3.762966 9.672800 1.398286 7.950476 28 C 9.966174 4.404188 12.122373 2.416914 10.061405 29 C 9.230772 4.943138 10.896712 2.417045 8.932886 30 C 10.122774 5.206366 12.067112 2.792794 9.945879 31 C 11.372035 6.610483 13.330344 4.220169 11.050797 32 H 4.770406 4.224608 4.818666 5.677303 5.910395 33 H 3.242546 3.771767 6.090678 4.619521 3.878425 34 H 2.644511 4.386047 5.191175 5.900060 4.125571 35 H 6.310430 4.835701 5.722502 4.811633 6.487976 36 H 5.977269 5.788441 4.312078 6.337267 6.423217 37 H 6.866091 4.695511 5.916394 5.335341 7.509513 38 H 3.744339 5.583952 5.055364 5.570196 3.224898 39 H 4.676456 7.180691 3.364805 7.310547 4.233847 40 H 4.580511 8.491040 2.155721 9.946750 5.813572 41 H 5.645359 9.351515 2.135856 9.737066 5.297897 42 H 1.077179 6.805471 4.890364 8.200893 3.141137 43 H 7.495842 1.076215 9.760845 2.939876 8.430393 44 H 3.125130 8.496513 5.740719 8.695967 1.076922 45 H 9.011431 2.729077 11.279740 2.155586 9.531883 46 H 7.465857 4.019536 8.764749 2.137951 7.245524 47 H 10.812150 5.065278 13.112439 3.397099 10.965730 48 H 9.583941 5.880746 11.042271 3.397311 9.067747 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684654 4.935833 6.782464 6.166390 6.994903 34 H 6.905695 6.393443 8.135122 7.703950 8.492317 35 H 6.155308 4.567271 7.079531 5.745967 6.908930 36 H 7.641649 6.262160 8.679876 7.488448 8.617481 37 H 6.510020 5.477950 7.585307 6.716393 7.679768 38 H 6.878424 5.241754 7.733337 6.315569 7.492516 39 H 8.692008 6.902661 9.568024 7.970171 9.251654 40 H 11.115094 10.188873 12.341804 11.511523 12.528662 41 H 11.112969 9.373981 12.033266 10.441313 11.732305 42 H 9.172717 8.566268 10.323540 9.787194 10.608046 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810047 8.420334 10.573010 9.292785 10.339603 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310400 3.326628 0.000000 34 H 9.860024 2.569548 1.773748 0.000000 35 H 8.144493 3.051610 4.221809 4.677292 0.000000 36 H 9.885687 2.507717 4.711255 4.520811 1.771418 37 H 8.978004 2.481677 4.887657 4.824466 1.768631 38 H 8.661104 4.021567 2.530847 3.477144 3.441561 39 H 10.395782 4.260709 4.486809 4.652141 3.443780 40 H 13.880469 4.514212 6.118361 4.702369 6.481134 41 H 12.868362 5.748872 6.554735 6.208338 5.498380 42 H 11.904168 4.686798 3.636816 2.543240 6.701912 43 H 6.621748 5.159314 4.589510 5.146980 5.893662 44 H 11.355636 6.844793 4.764702 5.173443 7.097978 45 H 4.571688 6.838857 5.868006 6.893413 6.637266 46 H 4.588434 5.533689 4.471836 5.918469 3.687664 47 H 2.665327 8.940388 7.657958 8.959206 8.104038 48 H 2.666965 8.006618 6.669980 8.255172 5.947844 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785409 0.000000 39 H 3.030777 4.588935 2.400733 0.000000 40 H 5.012724 6.203716 5.973798 4.938234 0.000000 41 H 4.425030 6.191362 4.726527 2.496964 4.284237 42 H 6.213068 6.990963 4.555223 5.339200 4.216696 43 H 6.831244 5.669365 6.558950 8.232596 9.327575 44 H 7.099283 8.264028 3.743432 4.593964 6.582520 45 H 7.975070 6.751368 7.385601 9.197419 11.158008 46 H 5.407603 4.834111 4.361580 5.890325 9.428242 47 H 9.673616 8.510768 8.750578 10.620951 13.245277 48 H 7.710660 7.101389 6.423423 7.945954 11.846195 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.390224 7.451957 0.000000 44 H 5.497807 4.153381 9.283166 0.000000 45 H 11.556150 9.167827 2.260233 10.223845 0.000000 46 H 8.356568 8.027131 4.769047 7.687973 4.279918 47 H 13.081594 11.124400 4.703256 11.485182 2.451355 48 H 10.378808 10.227688 6.322888 9.316577 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470832501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072513242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003477 -0.000002005 2 9 0.000000199 -0.000003802 -0.000001289 3 9 0.000000272 -0.000000421 -0.000001638 4 8 -0.000000166 0.000001452 0.000000569 5 7 -0.000001206 -0.000001852 0.000003009 6 7 0.000000200 0.000000185 -0.000001287 7 7 -0.000000903 -0.000000277 0.000003837 8 7 -0.000001618 -0.000002777 0.000004985 9 7 -0.000000306 0.000005627 0.000001808 10 6 0.000000047 -0.000000430 -0.000000118 11 6 0.000000511 -0.000000737 -0.000002179 12 6 -0.000000380 -0.000002122 0.000001161 13 6 0.000000115 -0.000000430 -0.000000490 14 6 0.000000936 0.000001139 -0.000003398 15 6 0.000000481 -0.000001040 -0.000001926 16 6 0.000000269 -0.000002039 -0.000001348 17 6 0.000000165 0.000001351 -0.000000308 18 6 0.000000326 -0.000000538 -0.000001087 19 6 0.000000126 -0.000002166 -0.000001638 20 6 0.000000187 0.000001352 -0.000000739 21 6 -0.000000795 -0.000003132 0.000003501 22 6 0.000000162 -0.000002574 -0.000001352 23 6 0.000000542 -0.000000430 -0.000000923 24 6 0.000000117 0.000000750 -0.000000550 25 6 -0.000001090 -0.000000617 0.000005175 26 6 0.000000081 0.000000103 -0.000000361 27 6 0.000000083 0.000002650 0.000000166 28 6 0.000000028 0.000001382 0.000000107 29 6 0.000000057 0.000003979 0.000000602 30 6 -0.000000108 0.000003279 0.000000740 31 6 -0.000000069 0.000004661 0.000001248 32 1 0.000000687 -0.000002037 -0.000002792 33 1 -0.000000494 -0.000001709 0.000001706 34 1 -0.000000260 -0.000003406 0.000000612 35 1 0.000000783 0.000002333 -0.000002789 36 1 0.000000983 0.000001349 -0.000003708 37 1 0.000001270 0.000000747 -0.000004838 38 1 -0.000000385 0.000001532 0.000001892 39 1 0.000000088 0.000002667 0.000000014 40 1 0.000000422 -0.000003508 -0.000001920 41 1 0.000000244 0.000002684 -0.000000547 42 1 -0.000000855 -0.000004675 0.000002708 43 1 0.000000215 -0.000003514 -0.000001351 44 1 -0.000001623 0.000000385 0.000006219 45 1 0.000000157 -0.000001397 -0.000000762 46 1 0.000000114 0.000003201 -0.000000029 47 1 -0.000000033 0.000000832 0.000000267 48 1 -0.000000065 0.000005469 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000046 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 1.86D-11 DEPred=-1.74D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.72326399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05765 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11001 -0.00000 0.00000 -0.00005 -0.00005 0.10996 D92 -3.03138 -0.00000 0.00000 -0.00005 -0.00005 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.991063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589713 2.604818 2 9 0 -3.553216 -0.922599 1.742779 3 9 0 -6.929465 -0.949148 -1.488829 4 8 0 -0.781925 0.296190 -1.225482 5 7 0 -2.162977 1.985910 0.796611 6 7 0 1.557653 -1.052113 0.242963 7 7 0 -1.952321 2.722409 -0.314867 8 7 0 -3.770030 3.465076 0.788678 9 7 0 8.637573 0.813663 -1.740355 10 6 0 -1.499931 -0.193384 -0.121935 11 6 0 -0.867506 -1.557384 0.270763 12 6 0 -1.362019 0.809636 1.042970 13 6 0 -2.968106 -0.399161 -0.485151 14 6 0 -0.773074 -2.484132 -0.937958 15 6 0 0.486266 -1.378402 0.890779 16 6 0 -3.928670 -0.756616 0.453161 17 6 0 -3.409641 -0.235965 -1.795241 18 6 0 2.649083 -0.943726 1.072458 19 6 0 -5.261912 -0.947345 0.151701 20 6 0 -4.738699 -0.418087 -2.151158 21 6 0 -3.256428 2.432400 1.429542 22 6 0 2.388546 -1.197879 2.391558 23 6 0 -5.642523 -0.770704 -1.166596 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940979 3.596736 -0.270604 26 6 0 5.117473 -0.564183 1.250498 27 6 0 4.009623 -0.218128 -0.859924 28 6 0 6.324768 -0.207202 0.682294 29 6 0 5.212702 0.139653 -1.438559 30 6 0 6.379307 0.147849 -0.669341 31 6 0 7.625310 0.515402 -1.260768 32 1 0 -1.527373 -1.994834 1.021248 33 1 0 -0.315939 1.101871 1.117548 34 1 0 -1.683440 0.381059 1.987349 35 1 0 -0.090131 -2.060861 -1.669904 36 1 0 -1.751059 -2.613697 -1.398588 37 1 0 -0.399884 -3.460432 -0.633898 38 1 0 -1.005499 1.237564 -1.313758 39 1 0 -2.679804 0.034341 -2.543592 40 1 0 -5.973246 -1.219448 0.915803 41 1 0 -5.075230 -0.290665 -3.169001 42 1 0 -3.627223 1.983653 2.335882 43 1 0 3.062513 -1.175373 3.230307 44 1 0 -3.059331 4.354105 -1.027008 45 1 0 5.093021 -0.845579 2.293887 46 1 0 3.100971 -0.226739 -1.443288 47 1 0 7.228192 -0.204189 1.274672 48 1 0 5.256855 0.414142 -2.482599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531192 4.239820 6.277935 0.000000 5 N 4.945538 3.359675 6.046256 2.975117 0.000000 6 N 2.557852 5.327964 8.662614 3.073739 4.835204 7 N 5.860516 4.481390 6.295275 2.843517 1.349886 8 N 7.010914 4.495443 5.886803 4.798693 2.184174 9 N 9.332349 12.796959 15.668550 9.447741 11.156265 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383654 3.809159 12 C 3.549313 2.879533 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410599 2.824838 14 C 3.953268 4.165805 6.368736 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204052 1.353378 3.579548 3.718635 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238452 9.915080 4.311581 5.640459 19 C 6.511874 2.334905 2.339247 4.849052 4.315471 20 C 7.345989 4.101542 2.349503 4.125909 4.593788 21 C 5.787709 3.382635 5.782989 4.211379 1.339997 22 C 1.711771 5.983413 10.096762 5.036576 5.778990 23 C 7.455131 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608448 11.058024 5.102005 6.627976 25 C 6.977604 4.985271 6.169048 4.057944 2.083026 26 C 4.699343 8.692045 12.360454 6.455510 7.727479 27 C 4.960117 8.029126 10.981510 4.832916 6.760391 28 C 6.069808 9.960472 13.451356 7.375507 8.767248 29 C 6.275437 9.385660 12.190991 6.000455 7.924979 30 C 6.751812 10.277120 13.379028 7.184326 8.859916 31 C 8.175441 11.663986 14.630051 8.410166 10.109687 32 H 2.791836 2.402984 6.047855 3.294280 4.037422 33 H 3.250080 3.869025 7.398554 2.521121 2.072697 34 H 3.180967 2.292466 6.432266 3.337995 2.055081 35 H 4.379224 4.993496 6.931463 2.496353 5.172692 36 H 4.822957 3.996970 5.440106 3.071910 5.113215 37 H 3.908828 4.693901 7.047900 3.822059 5.900636 38 H 5.136273 4.527646 6.317099 0.971578 2.520602 39 H 6.388341 4.477896 4.487694 2.325495 3.902908 40 H 6.928412 2.574598 2.601859 5.816535 4.980630 41 H 8.294218 5.180873 2.587424 4.749119 5.421263 42 H 5.646092 2.967077 5.842477 4.860717 2.124471 43 H 2.444568 6.785610 11.052649 6.066239 6.574369 44 H 7.932410 5.979903 6.581467 4.657536 3.120478 45 H 4.431103 8.664126 12.603962 6.942952 7.931499 46 H 4.882447 7.410361 10.056521 3.924000 6.133687 47 H 6.770410 10.815452 14.444070 8.406136 9.655006 48 H 7.094788 9.861949 12.302542 6.169369 8.263025 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006212 2.252428 0.000000 9 N 7.585508 10.854547 12.937334 0.000000 10 C 3.196777 2.956980 4.400784 10.315155 0.000000 11 C 2.477391 4.453809 5.823915 10.000649 1.553921 12 C 3.553956 2.418860 3.593681 10.379728 1.543397 13 C 4.630226 3.287098 4.147054 11.736195 1.526371 14 C 2.979520 5.374657 6.881577 10.003977 2.538058 15 C 1.293832 4.921071 6.448702 8.841483 2.524843 16 C 5.498295 4.074241 4.237974 12.852539 2.558660 17 C 5.430873 3.614867 4.528159 12.092977 2.539440 18 C 1.375147 6.044678 7.792501 6.845608 4.382226 19 C 6.820981 4.963686 4.701161 14.137777 3.846536 20 C 6.765933 4.582421 4.965875 13.439145 3.828558 21 C 6.060130 2.197218 1.319437 12.415145 3.519533 22 C 2.308266 6.444883 7.889260 7.756890 4.737817 23 C 7.342246 5.152171 5.027043 14.379171 4.311111 24 C 2.445947 6.802171 8.711655 5.379324 5.490868 25 C 6.489471 1.320549 1.351569 11.998689 4.057553 26 C 3.731691 7.951983 9.769130 4.820246 6.768389 27 C 2.814968 6.669979 8.763953 4.822622 5.558815 28 C 4.861304 8.836694 10.742528 3.501494 7.865933 29 C 4.196094 7.698758 9.834048 3.503585 6.848639 30 C 5.051788 8.727545 10.776774 2.586531 7.905599 31 C 6.444747 9.874038 11.947995 1.159155 9.223304 32 H 3.318409 4.921196 5.907133 10.901387 2.133739 33 H 2.985782 2.712140 4.198051 9.402981 2.148451 34 H 3.949879 3.294604 3.911755 10.982087 2.193796 35 H 2.718791 5.308818 7.079708 9.189161 2.805568 36 H 4.010089 5.448760 6.768446 10.944738 2.747876 37 H 3.225033 6.382740 7.832259 10.058219 3.485085 38 H 3.773029 2.024604 4.126097 9.661807 1.926789 39 H 5.186647 3.566814 4.905361 11.372580 2.703402 40 H 7.562748 5.763733 5.178328 14.988821 4.705343 41 H 7.497762 5.193963 5.610024 13.831180 4.698599 42 H 6.362320 3.221417 2.146823 12.977280 3.912254 43 H 3.347241 7.273894 8.612721 7.729491 5.746105 44 H 7.221949 2.096436 2.142938 12.241779 4.891885 45 H 4.092405 8.317030 9.970009 5.620680 7.051849 46 H 2.430332 5.958739 8.113065 5.641334 4.787002 47 H 5.825668 9.765933 11.604335 3.480340 8.839161 48 H 4.823140 7.873968 10.074428 3.484222 7.183034 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868054 18 C 3.658645 4.377680 5.854529 4.257438 2.213533 19 C 4.438145 4.369269 2.442875 4.868136 5.811506 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792504 2.524201 3.430295 5.995365 5.368449 22 C 3.902421 4.462683 6.132465 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167170 6.493392 24 C 4.915482 5.510382 6.982253 5.285699 3.572124 25 C 5.581874 3.462156 4.001745 6.490157 6.151977 26 C 6.145429 6.626783 8.271414 6.570699 4.715976 27 C 5.182513 5.790668 6.990130 5.292924 4.101858 28 C 7.329472 7.762136 9.367886 7.628170 5.958463 29 C 6.539927 7.059308 8.253783 6.554721 5.483567 30 C 7.503860 7.956011 9.365216 7.626010 6.284215 31 C 8.875243 9.282557 10.661072 8.923802 7.692957 32 H 1.090878 2.809424 2.625095 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158545 2.616622 34 H 2.714770 1.085744 2.893504 4.194700 3.000965 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421652 2.686500 3.747835 3.732107 39 H 3.706563 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721826 3.413911 5.319530 6.971027 42 H 4.941629 2.860260 3.751062 6.230995 5.505681 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436925 4.441727 4.784921 7.210852 7.007910 45 H 6.334633 6.780271 8.538391 6.894980 4.845081 46 H 4.522986 5.212853 6.146662 4.512140 3.689293 47 H 8.269177 8.652933 10.348888 8.608956 6.854175 48 H 6.998265 7.509697 8.503013 6.866290 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402214 4.188422 6.811813 4.132496 4.810802 22 C 6.622637 7.216199 1.368392 7.975540 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707619 1.466548 9.219154 9.076530 25 C 4.522283 4.151356 7.325872 5.119936 4.784044 26 C 9.083253 9.060680 2.503737 10.444415 10.427690 27 C 8.064159 7.478008 2.472178 9.355026 8.845360 28 C 10.270704 10.044786 3.769000 11.622414 11.422488 29 C 9.377985 8.637888 3.748475 10.650260 9.992460 30 C 10.408289 9.860957 4.259105 11.721414 11.230589 31 C 11.749470 11.073407 5.686461 13.046654 12.431126 32 H 2.760821 3.816958 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602479 5.440110 5.705744 34 H 2.947727 4.203389 4.621995 4.235531 5.205812 35 H 4.576335 3.790132 4.033836 5.595130 4.953735 36 H 3.408770 2.926061 5.315649 4.184043 3.783260 37 H 4.576533 4.561200 4.306003 5.529204 5.512102 38 H 3.955210 2.860597 4.879346 5.003844 4.168837 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338351 4.694702 7.039730 4.004198 5.209344 43 H 7.534225 8.247872 2.209275 8.878393 9.507500 44 H 5.391300 4.667080 8.066025 5.860554 5.182451 45 H 9.207991 9.454515 2.733927 10.574685 10.798328 46 H 7.300216 6.520125 2.654666 8.544067 7.873889 47 H 11.200698 11.071986 4.642849 12.562486 12.449440 48 H 9.714074 8.717984 4.613319 10.928753 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780128 0.000000 23 C 4.763744 8.794374 0.000000 24 C 7.858236 2.533826 9.730171 0.000000 25 C 2.084631 7.647174 5.213029 8.084710 0.000000 26 C 8.895717 3.025000 11.030072 1.398391 9.195958 27 C 8.066130 3.762969 9.672812 1.398285 7.950557 28 C 9.966203 4.404187 12.122375 2.416914 10.061413 29 C 9.230865 4.943141 10.896726 2.417045 8.932976 30 C 10.122840 5.206367 12.067121 2.792795 9.945931 31 C 11.372110 6.610485 13.330353 4.220170 11.050860 32 H 4.770402 4.224607 4.818674 5.677301 5.910399 33 H 3.242549 3.771762 6.090677 4.619559 3.878421 34 H 2.644512 4.386057 5.191172 5.900096 4.125571 35 H 6.310420 4.835706 5.722489 4.811628 6.487972 36 H 5.977253 5.788444 4.312068 6.337261 6.423219 37 H 6.866084 4.695516 5.916390 5.335323 7.509512 38 H 3.744331 5.583931 5.055372 5.570200 3.224895 39 H 4.676429 7.180685 3.364805 7.310547 4.233834 40 H 4.580504 8.491047 2.155722 9.946760 5.813590 41 H 5.645328 9.351513 2.135856 9.737065 5.297888 42 H 1.077179 6.805492 4.890324 8.200942 3.141137 43 H 7.495852 1.076215 9.760849 2.939877 8.430381 44 H 3.125130 8.496498 5.740734 8.695987 1.076922 45 H 9.011412 2.729073 11.279737 2.155586 9.531838 46 H 7.465970 4.019540 8.764767 2.137951 7.245641 47 H 10.812162 5.065276 13.112438 3.397100 10.965717 48 H 9.584060 5.880749 11.042289 3.397311 9.067872 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111777 8.060189 7.485673 8.364495 33 H 5.684662 4.935917 6.782486 6.166476 6.994959 34 H 6.905711 6.393509 8.135147 7.704018 8.492366 35 H 6.155317 4.567243 7.079536 5.745940 6.908919 36 H 7.641656 6.262137 8.679878 7.488425 8.617471 37 H 6.510025 5.477898 7.585302 6.716340 7.679738 38 H 6.878407 5.241798 7.733330 6.315616 7.492537 39 H 8.692001 6.902674 9.568020 7.970185 9.251660 40 H 11.115100 10.188892 12.341812 11.511543 12.528678 41 H 11.112964 9.373987 12.033262 10.441320 11.732307 42 H 9.172743 8.566354 10.323581 9.787288 10.608119 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810031 8.420412 10.573011 9.292874 10.339652 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310461 3.326624 0.000000 34 H 9.860078 2.569547 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677297 0.000000 36 H 9.885674 2.507716 4.711259 4.520808 1.771418 37 H 8.977970 2.481677 4.887660 4.824470 1.768631 38 H 8.661131 4.021567 2.530840 3.477141 3.441562 39 H 10.395789 4.260720 4.486805 4.652137 3.443778 40 H 13.880486 4.514214 6.118361 4.702368 6.481119 41 H 12.868364 5.748884 6.554731 6.208332 5.498372 42 H 11.904249 4.686789 3.636822 2.543241 6.701898 43 H 6.621751 5.159313 4.589502 5.146989 5.893668 44 H 11.355696 6.844799 4.764697 5.173443 7.097975 45 H 4.571688 6.838861 5.867980 6.893405 6.637290 46 H 4.588434 5.533685 4.471953 5.918554 3.687614 47 H 2.665328 8.940389 7.657963 8.959219 8.104049 48 H 2.666965 8.006613 6.670087 8.255254 5.947804 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785410 0.000000 39 H 3.030793 4.588944 2.400737 0.000000 40 H 5.012704 6.203705 5.973806 4.938234 0.000000 41 H 4.425036 6.191367 4.726534 2.496964 4.284237 42 H 6.213042 6.990950 4.555212 5.339166 4.216670 43 H 6.831246 5.669371 6.558926 8.232589 9.327584 44 H 7.099289 8.264030 3.743431 4.593956 6.582545 45 H 7.975090 6.751399 7.385563 9.197406 11.158009 46 H 5.407566 4.834032 4.361658 5.890348 9.428266 47 H 9.673624 8.510775 8.750559 10.620943 13.245283 48 H 7.710625 7.101317 6.423495 7.945975 11.846220 41 42 43 44 45 41 H 0.000000 42 H 6.129681 0.000000 43 H 10.390222 7.451980 0.000000 44 H 5.497806 4.153381 9.283148 0.000000 45 H 11.556141 9.167823 2.260223 10.223791 0.000000 46 H 8.356580 8.027238 4.769054 7.688091 4.279919 47 H 13.081586 11.124426 4.703253 11.485160 2.451354 48 H 10.378819 10.227803 6.322894 9.316706 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461217228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062897947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2239 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3285 2935. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000003472 -0.000002177 2 9 0.000000213 -0.000003807 -0.000001428 3 9 0.000000515 -0.000000407 -0.000001500 4 8 -0.000000004 0.000001469 0.000000513 5 7 -0.000000402 -0.000001992 0.000002764 6 7 0.000000487 0.000000254 -0.000001272 7 7 -0.000001147 -0.000000264 0.000004067 8 7 -0.000001075 -0.000002241 0.000004887 9 7 -0.000000175 0.000005715 0.000001744 10 6 0.000000029 -0.000000336 -0.000000319 11 6 0.000000515 -0.000000672 -0.000002069 12 6 -0.000000406 -0.000001866 0.000001331 13 6 0.000000160 -0.000000354 -0.000000689 14 6 0.000000912 0.000000973 -0.000003498 15 6 0.000000358 -0.000001163 -0.000001640 16 6 0.000000171 -0.000002166 -0.000000904 17 6 0.000000123 0.000001285 -0.000000415 18 6 0.000000157 -0.000000601 -0.000001034 19 6 0.000000490 -0.000002140 -0.000001300 20 6 0.000000287 0.000001333 -0.000000650 21 6 -0.000001247 -0.000003369 0.000003439 22 6 0.000000387 -0.000002521 -0.000001519 23 6 0.000000033 -0.000000370 -0.000001633 24 6 0.000000182 0.000000742 -0.000000352 25 6 -0.000001621 -0.000000791 0.000005124 26 6 0.000000120 0.000000061 -0.000000396 27 6 0.000000089 0.000002765 -0.000000068 28 6 -0.000000021 0.000001307 0.000000284 29 6 -0.000000087 0.000003974 0.000000653 30 6 -0.000000001 0.000003329 0.000000658 31 6 -0.000000278 0.000004547 0.000001368 32 1 0.000000586 -0.000002012 -0.000002786 33 1 -0.000000520 -0.000001726 0.000001729 34 1 -0.000000313 -0.000003545 0.000000622 35 1 0.000000833 0.000002389 -0.000002823 36 1 0.000001011 0.000001374 -0.000003656 37 1 0.000001263 0.000000776 -0.000004816 38 1 -0.000000468 0.000001490 0.000001855 39 1 0.000000070 0.000002647 0.000000117 40 1 0.000000284 -0.000003513 -0.000001899 41 1 0.000000229 0.000002666 -0.000000512 42 1 -0.000000923 -0.000004685 0.000002899 43 1 0.000000225 -0.000003497 -0.000001383 44 1 -0.000001544 0.000000307 0.000006245 45 1 0.000000139 -0.000001438 -0.000000822 46 1 0.000000125 0.000003212 0.000000020 47 1 -0.000000033 0.000000824 0.000000223 48 1 -0.000000055 0.000005509 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000050 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.14D-11 DEPred=-1.99D-11 R=-5.71D-01 Trust test=-5.71D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.65722908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88054 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00005 0.00005 -3.03715 D90 0.10460 0.00000 0.00000 0.00005 0.00005 0.10464 D91 0.10996 0.00000 0.00000 0.00005 0.00005 0.11001 D92 -3.03143 0.00000 0.00000 0.00005 0.00005 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.531736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589756 2.604815 2 9 0 -3.553207 -0.922558 1.742791 3 9 0 -6.929477 -0.949132 -1.488794 4 8 0 -0.781923 0.296154 -1.225508 5 7 0 -2.162945 1.985911 0.796580 6 7 0 1.557645 -1.052123 0.242966 7 7 0 -1.952309 2.722386 -0.314918 8 7 0 -3.769976 3.465101 0.788662 9 7 0 8.637546 0.813748 -1.740326 10 6 0 -1.499926 -0.193399 -0.121950 11 6 0 -0.867513 -1.557400 0.270762 12 6 0 -1.361994 0.809633 1.042943 13 6 0 -2.968106 -0.399167 -0.485153 14 6 0 -0.773085 -2.484161 -0.937950 15 6 0 0.486259 -1.378424 0.890780 16 6 0 -3.928668 -0.756594 0.453173 17 6 0 -3.409647 -0.235994 -1.795243 18 6 0 2.649075 -0.943745 1.072462 19 6 0 -5.261914 -0.947314 0.151725 20 6 0 -4.738709 -0.418108 -2.151149 21 6 0 -3.256373 2.432429 1.429532 22 6 0 2.388541 -1.197916 2.391558 23 6 0 -5.642531 -0.770695 -1.166575 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940954 3.596727 -0.270646 26 6 0 5.117471 -0.564243 1.250491 27 6 0 4.009597 -0.218053 -0.859897 28 6 0 6.324763 -0.207241 0.682293 29 6 0 5.212673 0.139751 -1.438526 30 6 0 6.379288 0.147890 -0.669322 31 6 0 7.625286 0.515467 -1.260744 32 1 0 -1.527386 -1.994837 1.021250 33 1 0 -0.315911 1.101859 1.117506 34 1 0 -1.683409 0.381069 1.987329 35 1 0 -0.090135 -2.060903 -1.669897 36 1 0 -1.751070 -2.613720 -1.398583 37 1 0 -0.399906 -3.460462 -0.633879 38 1 0 -1.005500 1.237526 -1.313801 39 1 0 -2.679812 0.034289 -2.543604 40 1 0 -5.973247 -1.219394 0.915835 41 1 0 -5.075244 -0.290705 -3.168992 42 1 0 -3.627149 1.983706 2.335891 43 1 0 3.062508 -1.175414 3.230307 44 1 0 -3.059315 4.354082 -1.027063 45 1 0 5.093030 -0.845705 2.293863 46 1 0 3.100938 -0.226622 -1.443249 47 1 0 7.228195 -0.204272 1.274658 48 1 0 5.256815 0.414300 -2.482551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531213 4.239819 6.277935 0.000000 5 N 4.945558 3.359663 6.046259 2.975121 0.000000 6 N 2.557851 5.327951 8.662611 3.073735 4.835176 7 N 5.860546 4.481367 6.295254 2.843515 1.349886 8 N 7.010929 4.495431 5.886825 4.798705 2.184174 9 N 9.332348 12.796925 15.668542 9.447716 11.156185 10 C 3.792635 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383656 3.809158 12 C 3.549334 2.879528 6.363946 2.397085 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165820 6.368745 2.795160 4.992179 15 C 1.744967 4.153435 7.799988 2.981807 4.283212 16 C 5.204050 1.353377 3.579548 3.718636 3.279794 17 C 6.195074 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238436 9.915075 4.311585 5.640437 19 C 6.511869 2.334905 2.339247 4.849051 4.315467 20 C 7.345989 4.101543 2.349503 4.125910 4.593798 21 C 5.787720 3.382629 5.783016 4.211391 1.339997 22 C 1.711771 5.983401 10.096756 5.036592 5.778990 23 C 7.455127 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608426 11.058020 5.101999 6.627936 25 C 6.977629 4.985250 6.169038 4.057950 2.083026 26 C 4.699344 8.692031 12.360453 6.455518 7.727469 27 C 4.960115 8.029091 10.981499 4.832882 6.760300 28 C 6.069808 9.960453 13.451353 7.375507 8.767221 29 C 6.275435 9.385623 12.190980 6.000419 7.924882 30 C 6.751811 10.277091 13.379021 7.184307 8.859849 31 C 8.175440 11.663954 14.630044 8.410143 10.109612 32 H 2.791834 2.402988 6.047843 3.294280 4.037421 33 H 3.250113 3.869021 7.398556 2.521120 2.072698 34 H 3.180976 2.292462 6.432270 3.337995 2.055081 35 H 4.379213 4.993509 6.931481 2.496351 5.172694 36 H 4.822949 3.996993 5.440119 3.071899 5.113217 37 H 3.908809 4.693913 7.047904 3.822058 5.900636 38 H 5.136305 4.527640 6.317088 0.971578 2.520608 39 H 6.388347 4.477896 4.487694 2.325495 3.902923 40 H 6.928404 2.574599 2.601857 5.816535 4.980623 41 H 8.294218 5.180873 2.587425 4.749120 5.421276 42 H 5.646092 2.967087 5.842528 4.860732 2.124471 43 H 2.444569 6.785597 11.052642 6.066256 6.574372 44 H 7.932438 5.979878 6.581446 4.657539 3.120478 45 H 4.431104 8.664121 12.603963 6.942974 7.931525 46 H 4.882443 7.410318 10.056506 3.923941 6.133563 47 H 6.770412 10.815438 14.444070 8.406144 9.654997 48 H 7.094786 9.861905 12.302529 6.169317 8.262899 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006186 2.252427 0.000000 9 N 7.585507 10.854479 12.937235 0.000000 10 C 3.196766 2.956973 4.400792 10.315126 0.000000 11 C 2.477391 4.453804 5.823919 10.000648 1.553920 12 C 3.553926 2.418860 3.593682 10.379663 1.543397 13 C 4.630219 3.287083 4.147068 11.736173 1.526371 14 C 2.979529 5.374650 6.881589 10.003998 2.538059 15 C 1.293832 4.921073 6.448697 8.841482 2.524844 16 C 5.498286 4.074219 4.237977 12.852515 2.558660 17 C 5.430870 3.614859 4.528191 12.092966 2.539440 18 C 1.375147 6.044673 7.792476 6.845607 4.382219 19 C 6.820974 4.963661 4.701168 14.137757 3.846536 20 C 6.765932 4.582409 4.965909 13.439138 3.828558 21 C 6.060100 2.197217 1.319437 12.415049 3.519542 22 C 2.308266 6.444902 7.889254 7.756888 4.737821 23 C 7.342243 5.152152 5.027065 14.379160 4.311112 24 C 2.445947 6.802147 8.711609 5.379323 5.490854 25 C 6.489453 1.320549 1.351569 11.998607 4.057552 26 C 3.731689 7.951996 9.769116 4.820246 6.768388 27 C 2.814969 6.669896 8.763854 4.822621 5.558779 28 C 4.861302 8.836689 10.742494 3.501494 7.865924 29 C 4.196095 7.698667 9.833937 3.503585 6.848602 30 C 5.051786 8.727493 10.776695 2.586531 7.905574 31 C 6.444746 9.873976 11.947904 1.159155 9.223277 32 H 3.318411 4.921189 5.907134 10.901389 2.133738 33 H 2.985745 2.712148 4.198049 9.402904 2.148450 34 H 3.949845 3.294604 3.911754 10.982019 2.193795 35 H 2.718797 5.308815 7.079723 9.189178 2.805570 36 H 4.010095 5.448748 6.768463 10.944755 2.747875 37 H 3.225051 6.382735 7.832268 10.058262 3.485085 38 H 3.773027 2.024604 4.126108 9.661772 1.926788 39 H 5.186646 3.566814 4.905398 11.372572 2.703401 40 H 7.562742 5.763707 5.178327 14.988800 4.705344 41 H 7.497762 5.193955 5.610065 13.831179 4.698599 42 H 6.362286 3.221417 2.146823 12.977176 3.912269 43 H 3.347241 7.273916 8.612715 7.729489 5.746111 44 H 7.221935 2.096436 2.142938 12.241702 4.891882 45 H 4.092400 8.317080 9.970033 5.620681 7.051860 46 H 2.430335 5.958614 8.112934 5.641334 4.786949 47 H 5.825666 9.765948 11.604321 3.480340 8.839159 48 H 4.823142 7.873840 10.074283 3.484221 7.182986 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061101 0.000000 15 C 1.499717 2.868237 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857125 4.479928 17 C 3.532271 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377657 5.854523 4.257442 2.213532 19 C 4.438145 4.369268 2.442874 4.868149 5.811501 20 C 4.706357 4.807471 2.431242 4.633206 6.121750 21 C 4.792509 2.524201 3.430314 5.995378 5.368440 22 C 3.902421 4.462682 6.132465 4.768220 2.429732 23 C 5.048331 5.069753 2.784766 5.167179 6.493389 24 C 4.915481 5.510344 6.982243 5.285709 3.572123 25 C 5.581873 3.462156 4.001740 6.490158 6.151977 26 C 6.145426 6.626771 8.271413 6.570693 4.715974 27 C 5.182513 5.790590 6.990105 5.292956 4.101858 28 C 7.329469 7.762109 9.367880 7.628171 5.958462 29 C 6.539927 7.059227 8.253756 6.554752 5.483567 30 C 7.503858 7.955954 9.365199 7.626027 6.284213 31 C 8.875242 9.282495 10.661052 8.923821 7.692956 32 H 1.090878 2.809427 2.625088 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714765 1.085744 2.893507 4.194698 3.000949 35 H 2.150346 4.149350 3.528130 1.086882 2.712023 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747831 3.732119 39 H 3.706556 3.898861 2.123256 3.543490 4.880036 40 H 5.157411 5.039519 3.415613 5.663731 6.461512 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941638 2.860261 3.751095 6.231016 5.505669 43 H 4.934560 5.319887 7.125693 5.813687 3.485923 44 H 6.436922 4.441727 4.784910 7.210850 7.007912 45 H 6.334629 6.780287 8.538398 6.894959 4.845077 46 H 4.522986 5.212747 6.146626 4.512190 3.689293 47 H 8.269175 8.652922 10.348887 8.608949 6.854174 48 H 6.998266 7.509596 8.502979 6.866335 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402224 4.188454 6.811782 4.132511 4.810838 22 C 6.622630 7.216203 1.368392 7.975532 8.487754 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874282 7.707616 1.466548 9.219143 9.076528 25 C 4.522267 4.151363 7.325861 5.119918 4.784048 26 C 9.083246 9.060684 2.503737 10.444408 10.427694 27 C 8.064132 7.477993 2.472177 9.355005 8.845350 28 C 10.270693 10.044787 3.768999 11.622405 11.422490 29 C 9.377957 8.637872 3.748474 10.650238 9.992449 30 C 10.408268 9.860949 4.259104 11.721398 11.230584 31 C 11.749447 11.073397 5.686460 13.046636 12.431120 32 H 2.760817 3.816945 4.306999 3.974931 4.781504 33 H 4.116698 4.454791 3.602453 5.440109 5.705747 34 H 2.947728 4.203393 4.621962 4.235533 5.205818 35 H 4.576350 3.790141 4.033837 5.595148 4.953748 36 H 3.408790 2.926055 5.315652 4.184064 3.783260 37 H 4.576543 4.561196 4.306013 5.529214 5.512099 38 H 3.955202 2.860589 4.879355 5.003833 4.168828 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628148 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338382 4.694747 7.039688 4.004238 5.209396 43 H 7.534217 8.247876 2.209274 8.878384 9.507501 44 H 5.391279 4.667079 8.066020 5.860527 5.182445 45 H 9.207992 9.454526 2.733926 10.574684 10.798336 46 H 7.300181 6.520100 2.654665 8.544040 7.873871 47 H 11.200692 11.071991 4.642849 12.562480 12.449445 48 H 9.714039 8.717960 4.613319 10.928726 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763772 8.794370 0.000000 24 C 7.858185 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213020 8.084681 0.000000 26 C 8.895694 3.025002 11.030072 1.398391 9.195964 27 C 8.066032 3.762966 9.672799 1.398286 7.950467 28 C 9.966163 4.404188 12.122373 2.416914 10.061400 29 C 9.230757 4.943138 10.896711 2.417045 8.932875 30 C 10.122760 5.206366 12.067112 2.792794 9.945870 31 C 11.372020 6.610483 13.330343 4.220169 11.050786 32 H 4.770407 4.224608 4.818664 5.677303 5.910394 33 H 3.242545 3.771768 6.090678 4.619512 3.878426 34 H 2.644510 4.386043 5.191176 5.900051 4.125571 35 H 6.310433 4.835700 5.722506 4.811635 6.487977 36 H 5.977273 5.788441 4.312081 6.337268 6.423217 37 H 6.866094 4.695511 5.916395 5.335345 7.509513 38 H 3.744342 5.583957 5.055362 5.570196 3.224900 39 H 4.676463 7.180693 3.364805 7.310547 4.233851 40 H 4.580513 8.491037 2.155721 9.946747 5.813567 41 H 5.645367 9.351515 2.135856 9.737067 5.297898 42 H 1.077179 6.805464 4.890374 8.200882 3.141137 43 H 7.495838 1.076215 9.760844 2.939876 8.430395 44 H 3.125130 8.496516 5.740715 8.695964 1.076922 45 H 9.011425 2.729077 11.279740 2.155585 9.531884 46 H 7.465844 4.019536 8.764748 2.137951 7.245512 47 H 10.812139 5.065279 13.112439 3.397099 10.965727 48 H 9.583925 5.880746 11.042271 3.397311 9.067733 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111780 8.060189 7.485677 8.364497 33 H 5.684648 4.935819 6.782456 6.166376 6.994891 34 H 6.905688 6.393432 8.135113 7.703939 8.492306 35 H 6.155308 4.567275 7.079532 5.745971 6.908932 36 H 7.641650 6.262163 8.679877 7.488452 8.617484 37 H 6.510022 5.477957 7.585310 6.716400 7.679774 38 H 6.878426 5.241750 7.733337 6.315564 7.492513 39 H 8.692009 6.902661 9.568026 7.970171 9.251655 40 H 11.115091 10.188871 12.341801 11.511520 12.528659 41 H 11.112970 9.373982 12.033268 10.441315 11.732307 42 H 9.172706 8.566254 10.323526 9.787178 10.608030 43 H 2.918231 4.306191 4.251122 5.305739 5.287652 44 H 9.810046 8.420326 10.573007 9.292776 10.339596 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310387 3.326630 0.000000 34 H 9.860012 2.569549 1.773748 0.000000 35 H 8.144495 3.051610 4.221807 4.677291 0.000000 36 H 9.885689 2.507717 4.711254 4.520812 1.771418 37 H 8.978011 2.481677 4.887656 4.824466 1.768631 38 H 8.661100 4.021567 2.530848 3.477145 3.441560 39 H 10.395783 4.260707 4.486809 4.652142 3.443780 40 H 13.880466 4.514211 6.118361 4.702370 6.481138 41 H 12.868364 5.748869 6.554735 6.208339 5.498382 42 H 11.904151 4.686800 3.636814 2.543240 6.701916 43 H 6.621748 5.159314 4.589511 5.146976 5.893661 44 H 11.355627 6.844791 4.764703 5.173443 7.097979 45 H 4.571688 6.838857 5.868004 6.893408 6.637266 46 H 4.588434 5.533690 4.471821 5.918457 3.687669 47 H 2.665327 8.940388 7.657951 8.959197 8.104038 48 H 2.666965 8.006619 6.669964 8.255159 5.947849 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923666 4.785408 0.000000 39 H 3.030773 4.588933 2.400732 0.000000 40 H 5.012730 6.203719 5.973796 4.938234 0.000000 41 H 4.425029 6.191361 4.726525 2.496964 4.284237 42 H 6.213075 6.990966 4.555226 5.339208 4.216703 43 H 6.831243 5.669364 6.558955 8.232598 9.327571 44 H 7.099281 8.264027 3.743434 4.593966 6.582513 45 H 7.975070 6.751368 7.385605 9.197420 11.158006 46 H 5.407607 4.834119 4.361573 5.890324 9.428239 47 H 9.673617 8.510771 8.750580 10.620953 13.245275 48 H 7.710664 7.101398 6.423416 7.945954 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129736 0.000000 43 H 10.390224 7.451949 0.000000 44 H 5.497806 4.153381 9.283170 0.000000 45 H 11.556151 9.167817 2.260233 10.223848 0.000000 46 H 8.356569 8.027117 4.769047 7.687963 4.279918 47 H 13.081595 11.124386 4.703257 11.485181 2.451355 48 H 10.378809 10.227670 6.322888 9.316563 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472362320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074043078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000003438 -0.000001985 2 9 0.000000201 -0.000003809 -0.000001284 3 9 0.000000244 -0.000000422 -0.000001661 4 8 -0.000000163 0.000001489 0.000000558 5 7 -0.000001242 -0.000001919 0.000003002 6 7 0.000000154 0.000000198 -0.000001254 7 7 -0.000000902 -0.000000276 0.000003848 8 7 -0.000001670 -0.000002811 0.000004916 9 7 -0.000000324 0.000005616 0.000001821 10 6 0.000000044 -0.000000410 -0.000000043 11 6 0.000000533 -0.000000755 -0.000002178 12 6 -0.000000380 -0.000002140 0.000001145 13 6 0.000000093 -0.000000452 -0.000000434 14 6 0.000000932 0.000001153 -0.000003396 15 6 0.000000481 -0.000001035 -0.000001977 16 6 0.000000248 -0.000002006 -0.000001402 17 6 0.000000163 0.000001357 -0.000000318 18 6 0.000000367 -0.000000523 -0.000001075 19 6 0.000000089 -0.000002167 -0.000001700 20 6 0.000000149 0.000001346 -0.000000750 21 6 -0.000000730 -0.000003121 0.000003499 22 6 0.000000153 -0.000002595 -0.000001350 23 6 0.000000624 -0.000000444 -0.000000797 24 6 0.000000092 0.000000741 -0.000000584 25 6 -0.000001042 -0.000000571 0.000005201 26 6 0.000000097 0.000000121 -0.000000375 27 6 0.000000088 0.000002638 0.000000187 28 6 0.000000020 0.000001390 0.000000069 29 6 0.000000082 0.000003979 0.000000629 30 6 -0.000000112 0.000003275 0.000000763 31 6 -0.000000061 0.000004666 0.000001227 32 1 0.000000701 -0.000002049 -0.000002783 33 1 -0.000000483 -0.000001720 0.000001704 34 1 -0.000000251 -0.000003379 0.000000587 35 1 0.000000775 0.000002325 -0.000002784 36 1 0.000000974 0.000001341 -0.000003723 37 1 0.000001267 0.000000741 -0.000004841 38 1 -0.000000374 0.000001533 0.000001899 39 1 0.000000101 0.000002678 -0.000000005 40 1 0.000000452 -0.000003505 -0.000001927 41 1 0.000000239 0.000002689 -0.000000558 42 1 -0.000000871 -0.000004692 0.000002718 43 1 0.000000218 -0.000003522 -0.000001353 44 1 -0.000001633 0.000000385 0.000006228 45 1 0.000000160 -0.000001402 -0.000000741 46 1 0.000000115 0.000003203 -0.000000035 47 1 -0.000000038 0.000000829 0.000000270 48 1 -0.000000068 0.000005468 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000057 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 3.64D-12 DEPred=-2.53D-11 R=-1.44D-01 Trust test=-1.44D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.04950986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.53746. Iteration 1 RMS(Cart)= 0.00002648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00000 -0.00001 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00000 -0.00001 -2.24632 D15 -0.17689 -0.00000 -0.00001 -0.00000 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89618 D39 1.28857 0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21344 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00001 -0.00000 -0.00001 1.85360 D64 -1.27816 -0.00000 -0.00001 -0.00000 -0.00001 -1.27818 D65 -2.27087 -0.00000 -0.00001 -0.00000 -0.00001 -2.27089 D66 0.88054 -0.00000 -0.00001 -0.00000 -0.00001 0.88052 D67 -0.17793 -0.00000 -0.00001 -0.00000 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00001 -0.00000 -0.00001 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 -0.00002 0.00000 -0.00002 -3.03717 D90 0.10464 -0.00000 -0.00002 0.00000 -0.00002 0.10462 D91 0.11001 -0.00000 -0.00003 0.00000 -0.00003 0.10999 D92 -3.03138 -0.00000 -0.00003 0.00000 -0.00003 -3.03141 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.356168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589731 2.604817 2 9 0 -3.553212 -0.922580 1.742784 3 9 0 -6.929470 -0.949142 -1.488814 4 8 0 -0.781924 0.296174 -1.225493 5 7 0 -2.162963 1.985911 0.796597 6 7 0 1.557649 -1.052117 0.242965 7 7 0 -1.952315 2.722399 -0.314890 8 7 0 -3.770006 3.465087 0.788670 9 7 0 8.637561 0.813701 -1.740343 10 6 0 -1.499929 -0.193391 -0.121941 11 6 0 -0.867509 -1.557391 0.270763 12 6 0 -1.362008 0.809635 1.042958 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773078 -2.484145 -0.937953 15 6 0 0.486263 -1.378411 0.890780 16 6 0 -3.928669 -0.756607 0.453166 17 6 0 -3.409643 -0.235978 -1.795242 18 6 0 2.649079 -0.943734 1.072460 19 6 0 -5.261913 -0.947332 0.151712 20 6 0 -4.738703 -0.418097 -2.151154 21 6 0 -3.256405 2.432413 1.429537 22 6 0 2.388544 -1.197895 2.391558 23 6 0 -5.642526 -0.770700 -1.166587 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940968 3.596732 -0.270624 26 6 0 5.117473 -0.564212 1.250494 27 6 0 4.009611 -0.218092 -0.859912 28 6 0 6.324767 -0.207222 0.682293 29 6 0 5.212689 0.139699 -1.438543 30 6 0 6.379298 0.147867 -0.669333 31 6 0 7.625299 0.515431 -1.260758 32 1 0 -1.527379 -1.994835 1.021250 33 1 0 -0.315927 1.101866 1.117530 34 1 0 -1.683427 0.381064 1.987340 35 1 0 -0.090133 -2.060880 -1.669900 36 1 0 -1.751064 -2.613708 -1.398585 37 1 0 -0.399893 -3.460446 -0.633888 38 1 0 -1.005499 1.237547 -1.313776 39 1 0 -2.679807 0.034318 -2.543597 40 1 0 -5.973247 -1.219424 0.915817 41 1 0 -5.075236 -0.290684 -3.168997 42 1 0 -3.627192 1.983677 2.335885 43 1 0 3.062511 -1.175391 3.230307 44 1 0 -3.059323 4.354095 -1.027033 45 1 0 5.093026 -0.845640 2.293875 46 1 0 3.100955 -0.226682 -1.443269 47 1 0 7.228194 -0.204231 1.274664 48 1 0 5.256836 0.414217 -2.482576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531201 4.239820 6.277935 0.000000 5 N 4.945547 3.359670 6.046258 2.975118 0.000000 6 N 2.557851 5.327959 8.662613 3.073737 4.835192 7 N 5.860529 4.481380 6.295266 2.843516 1.349886 8 N 7.010921 4.495438 5.886813 4.798698 2.184174 9 N 9.332348 12.796944 15.668546 9.447729 11.156229 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549322 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953264 4.165811 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799989 2.981802 4.283215 16 C 5.204051 1.353377 3.579548 3.718636 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238445 9.915078 4.311582 5.640449 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787714 3.382632 5.783001 4.211384 1.339997 22 C 1.711771 5.983408 10.096760 5.036583 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058022 5.102002 6.627958 25 C 6.977615 4.985262 6.169045 4.057946 2.083026 26 C 4.699343 8.692040 12.360454 6.455514 7.727476 27 C 4.960116 8.029111 10.981504 4.832900 6.760349 28 C 6.069808 9.960464 13.451355 7.375507 8.767237 29 C 6.275436 9.385643 12.190985 6.000438 7.924934 30 C 6.751811 10.277107 13.379025 7.184317 8.859886 31 C 8.175441 11.663972 14.630047 8.410155 10.109653 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250094 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432267 3.337995 2.055081 35 H 4.379219 4.993501 6.931471 2.496352 5.172693 36 H 4.822953 3.996980 5.440111 3.071906 5.113216 37 H 3.908820 4.693906 7.047902 3.822059 5.900636 38 H 5.136287 4.527643 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928409 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421269 42 H 5.646093 2.967081 5.842499 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066246 6.574371 44 H 7.932422 5.979893 6.581458 4.657537 3.120478 45 H 4.431104 8.664125 12.603963 6.942963 7.931513 46 H 4.882445 7.410341 10.056513 3.923972 6.133629 47 H 6.770411 10.815447 14.444070 8.406140 9.655004 48 H 7.094787 9.861929 12.302535 6.169345 8.262967 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006201 2.252428 0.000000 9 N 7.585508 10.854516 12.937290 0.000000 10 C 3.196772 2.956977 4.400787 10.315142 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553943 2.418860 3.593681 10.379699 1.543397 13 C 4.630222 3.287092 4.147060 11.736185 1.526371 14 C 2.979524 5.374654 6.881582 10.003986 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074232 4.237976 12.852528 2.558660 17 C 5.430871 3.614864 4.528173 12.092972 2.539440 18 C 1.375147 6.044676 7.792490 6.845608 4.382223 19 C 6.820978 4.963676 4.701164 14.137767 3.846536 20 C 6.765932 4.582416 4.965889 13.439141 3.828558 21 C 6.060117 2.197218 1.319437 12.415103 3.519537 22 C 2.308266 6.444891 7.889258 7.756889 4.737819 23 C 7.342245 5.152163 5.027053 14.379166 4.311112 24 C 2.445947 6.802160 8.711635 5.379324 5.490862 25 C 6.489463 1.320549 1.351569 11.998652 4.057552 26 C 3.731690 7.951990 9.769126 4.820246 6.768389 27 C 2.814969 6.669940 8.763907 4.822621 5.558798 28 C 4.861303 8.836693 10.742514 3.501494 7.865929 29 C 4.196094 7.698715 9.833997 3.503585 6.848622 30 C 5.051787 8.727522 10.776739 2.586531 7.905588 31 C 6.444747 9.874010 11.947954 1.159155 9.223292 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985766 2.712143 4.198051 9.402947 2.148450 34 H 3.949865 3.294604 3.911755 10.982057 2.193796 35 H 2.718794 5.308817 7.079714 9.189168 2.805569 36 H 4.010091 5.448755 6.768453 10.944745 2.747876 37 H 3.225041 6.382738 7.832263 10.058238 3.485085 38 H 3.773027 2.024604 4.126102 9.661791 1.926789 39 H 5.186647 3.566814 4.905376 11.372575 2.703402 40 H 7.562745 5.763722 5.178328 14.988811 4.705344 41 H 7.497762 5.193960 5.610041 13.831179 4.698599 42 H 6.362306 3.221417 2.146823 12.977235 3.912260 43 H 3.347241 7.273904 8.612719 7.729490 5.746108 44 H 7.221943 2.096436 2.142938 12.241743 4.891884 45 H 4.092402 8.317055 9.970023 5.620680 7.051855 46 H 2.430334 5.958680 8.113004 5.641334 4.786977 47 H 5.825667 9.765941 11.604331 3.480340 8.839161 48 H 4.823141 7.873908 10.074361 3.484221 7.183011 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377670 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807468 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915481 5.510366 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626779 8.271414 6.570695 4.715975 27 C 5.182513 5.790633 6.990118 5.292939 4.101858 28 C 7.329471 7.762125 9.367884 7.628170 5.958463 29 C 6.539927 7.059271 8.253770 6.554735 5.483567 30 C 7.503859 7.955986 9.365209 7.626017 6.284214 31 C 8.875243 9.282530 10.661063 8.923811 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898858 2.123257 3.543495 4.880035 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751076 6.231004 5.505676 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334631 6.780280 8.538395 6.894969 4.845079 46 H 4.522986 5.212804 6.146644 4.512163 3.689293 47 H 8.269176 8.652930 10.348888 8.608952 6.854174 48 H 6.998265 7.509651 8.502997 6.866311 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188436 6.811800 4.132502 4.810817 22 C 6.622634 7.216201 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076529 25 C 4.522277 4.151359 7.325867 5.119929 4.784046 26 C 9.083250 9.060682 2.503737 10.444412 10.427692 27 C 8.064147 7.478000 2.472178 9.355016 8.845355 28 C 10.270700 10.044787 3.769000 11.622410 11.422489 29 C 9.377972 8.637880 3.748474 10.650250 9.992454 30 C 10.408279 9.860953 4.259105 11.721407 11.230586 31 C 11.749459 11.073402 5.686460 13.046646 12.431123 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602468 5.440110 5.705745 34 H 2.947728 4.203391 4.621981 4.235532 5.205815 35 H 4.576341 3.790135 4.033836 5.595138 4.953741 36 H 3.408778 2.926059 5.315650 4.184052 3.783260 37 H 4.576537 4.561198 4.306007 5.529208 5.512100 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338364 4.694721 7.039712 4.004215 5.209366 43 H 7.534222 8.247874 2.209275 8.878390 9.507501 44 H 5.391291 4.667080 8.066023 5.860543 5.182449 45 H 9.207993 9.454520 2.733926 10.574685 10.798332 46 H 7.300199 6.520112 2.654666 8.544054 7.873880 47 H 11.200696 11.071988 4.642849 12.562484 12.449442 48 H 9.714058 8.717972 4.613319 10.928740 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858214 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213026 8.084697 0.000000 26 C 8.895709 3.025001 11.030072 1.398391 9.195962 27 C 8.066085 3.762968 9.672806 1.398286 7.950515 28 C 9.966187 4.404188 12.122374 2.416914 10.061409 29 C 9.230816 4.943140 10.896719 2.417045 8.932929 30 C 10.122805 5.206366 12.067116 2.792795 9.945903 31 C 11.372070 6.610484 13.330348 4.220170 11.050826 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090678 4.619539 3.878423 34 H 2.644511 4.386052 5.191174 5.900077 4.125571 35 H 6.310425 4.835703 5.722496 4.811631 6.487974 36 H 5.977262 5.788442 4.312073 6.337264 6.423218 37 H 6.866088 4.695514 5.916392 5.335332 7.509512 38 H 3.744335 5.583942 5.055368 5.570198 3.224897 39 H 4.676443 7.180689 3.364805 7.310547 4.233841 40 H 4.580508 8.491043 2.155722 9.946755 5.813580 41 H 5.645345 9.351514 2.135856 9.737065 5.297893 42 H 1.077179 6.805481 4.890345 8.200916 3.141137 43 H 7.495847 1.076215 9.760847 2.939877 8.430387 44 H 3.125130 8.496506 5.740726 8.695976 1.076922 45 H 9.011421 2.729075 11.279739 2.155586 9.531862 46 H 7.465911 4.019538 8.764758 2.137951 7.245580 47 H 10.812155 5.065277 13.112439 3.397099 10.965724 48 H 9.583998 5.880747 11.042280 3.397311 9.067807 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684657 4.935873 6.782474 6.166431 6.994929 34 H 6.905702 6.393474 8.135133 7.703983 8.492340 35 H 6.155313 4.567258 7.079533 5.745954 6.908925 36 H 7.641652 6.262149 8.679877 7.488438 8.617476 37 H 6.510023 5.477925 7.585305 6.716367 7.679754 38 H 6.878416 5.241775 7.733333 6.315592 7.492526 39 H 8.692004 6.902667 9.568022 7.970178 9.251657 40 H 11.115096 10.188882 12.341808 11.511532 12.528669 41 H 11.112967 9.373984 12.033264 10.441316 11.732306 42 H 9.172729 8.566309 10.323559 9.787239 10.608080 43 H 2.918230 4.306194 4.251122 5.305741 5.287653 44 H 9.810039 8.420371 10.573010 9.292828 10.339626 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310429 3.326626 0.000000 34 H 9.860049 2.569548 1.773748 0.000000 35 H 8.144487 3.051610 4.221814 4.677294 0.000000 36 H 9.885681 2.507716 4.711257 4.520810 1.771418 37 H 8.977988 2.481677 4.887658 4.824468 1.768631 38 H 8.661116 4.021567 2.530844 3.477143 3.441561 39 H 10.395785 4.260714 4.486807 4.652139 3.443779 40 H 13.880477 4.514213 6.118361 4.702369 6.481127 41 H 12.868363 5.748877 6.554733 6.208335 5.498376 42 H 11.904206 4.686793 3.636819 2.543240 6.701905 43 H 6.621750 5.159313 4.589507 5.146984 5.893665 44 H 11.355664 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867993 6.893409 6.637278 46 H 4.588434 5.533687 4.471892 5.918509 3.687640 47 H 2.665328 8.940388 7.657960 8.959212 8.104043 48 H 2.666965 8.006616 6.670031 8.255211 5.947825 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030784 4.588939 2.400735 0.000000 40 H 5.012715 6.203711 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339184 4.216684 43 H 6.831245 5.669368 6.558938 8.232593 9.327579 44 H 7.099286 8.264029 3.743432 4.593960 6.582532 45 H 7.975080 6.751383 7.385583 9.197413 11.158009 46 H 5.407585 4.834073 4.361617 5.890336 9.428253 47 H 9.673620 8.510772 8.750569 10.620947 13.245280 48 H 7.710643 7.101355 6.423458 7.945964 11.846207 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390223 7.451968 0.000000 44 H 5.497806 4.153381 9.283157 0.000000 45 H 11.556146 9.167824 2.260228 10.223819 0.000000 46 H 8.356574 8.027182 4.769050 7.688029 4.279919 47 H 13.081590 11.124412 4.703255 11.485171 2.451354 48 H 10.378813 10.227742 6.322891 9.316638 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466268684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067949416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3198 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000003489 -0.000002073 2 9 0.000000218 -0.000003813 -0.000001281 3 9 0.000000398 -0.000000412 -0.000001555 4 8 -0.000000105 0.000001480 0.000000545 5 7 -0.000000629 -0.000001915 0.000002689 6 7 0.000000425 0.000000246 -0.000001245 7 7 -0.000001167 -0.000000186 0.000003944 8 7 -0.000001374 -0.000002387 0.000004841 9 7 -0.000000217 0.000005688 0.000001766 10 6 0.000000076 -0.000000363 -0.000000244 11 6 0.000000537 -0.000000698 -0.000002142 12 6 -0.000000384 -0.000002025 0.000001262 13 6 0.000000185 -0.000000362 -0.000000689 14 6 0.000000926 0.000001065 -0.000003457 15 6 0.000000362 -0.000001115 -0.000001780 16 6 0.000000283 -0.000002093 -0.000001082 17 6 0.000000073 0.000001307 -0.000000418 18 6 0.000000323 -0.000000560 -0.000001030 19 6 0.000000193 -0.000002167 -0.000001468 20 6 0.000000309 0.000001345 -0.000000655 21 6 -0.000001119 -0.000003225 0.000003573 22 6 0.000000313 -0.000002522 -0.000001550 23 6 0.000000292 -0.000000373 -0.000001401 24 6 0.000000133 0.000000728 -0.000000415 25 6 -0.000001221 -0.000000856 0.000005184 26 6 -0.000000041 0.000000052 -0.000000439 27 6 0.000000036 0.000002678 0.000000190 28 6 -0.000000034 0.000001275 0.000000379 29 6 -0.000000185 0.000003995 0.000000533 30 6 -0.000000079 0.000003298 0.000000739 31 6 0.000000012 0.000004653 0.000001215 32 1 0.000000618 -0.000002035 -0.000002769 33 1 -0.000000508 -0.000001718 0.000001719 34 1 -0.000000300 -0.000003488 0.000000650 35 1 0.000000805 0.000002360 -0.000002801 36 1 0.000000992 0.000001362 -0.000003684 37 1 0.000001268 0.000000754 -0.000004821 38 1 -0.000000425 0.000001487 0.000001889 39 1 0.000000062 0.000002637 0.000000098 40 1 0.000000336 -0.000003512 -0.000001877 41 1 0.000000242 0.000002664 -0.000000497 42 1 -0.000000918 -0.000004720 0.000002893 43 1 0.000000195 -0.000003510 -0.000001387 44 1 -0.000001594 0.000000326 0.000006257 45 1 0.000000172 -0.000001433 -0.000000827 46 1 0.000000142 0.000003234 -0.000000011 47 1 0.000000013 0.000000813 0.000000239 48 1 -0.000000041 0.000005531 0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.05D-11 DEPred=-2.36D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.52743796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99954 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96350 D14 -2.24632 0.00000 0.00000 0.00001 0.00001 -2.24631 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93016 -0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00003 0.00003 1.85363 D64 -1.27818 0.00000 0.00000 0.00003 0.00003 -1.27815 D65 -2.27089 0.00000 0.00000 0.00003 0.00003 -2.27086 D66 0.88052 0.00000 0.00000 0.00003 0.00003 0.88055 D67 -0.17795 0.00000 0.00000 0.00003 0.00003 -0.17792 D68 2.97346 0.00000 0.00000 0.00003 0.00003 2.97349 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13686 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00005 0.00005 -3.03711 D90 0.10462 0.00000 0.00000 0.00006 0.00006 0.10468 D91 0.10999 0.00000 0.00000 0.00006 0.00006 0.11005 D92 -3.03141 0.00000 0.00000 0.00006 0.00006 -3.03135 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00366 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.775102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589775 2.604817 2 9 0 -3.553203 -0.922537 1.742798 3 9 0 -6.929481 -0.949126 -1.488779 4 8 0 -0.781922 0.296136 -1.225518 5 7 0 -2.162930 1.985913 0.796564 6 7 0 1.557641 -1.052127 0.242970 7 7 0 -1.952295 2.722379 -0.314941 8 7 0 -3.769956 3.465108 0.788640 9 7 0 8.637531 0.813789 -1.740316 10 6 0 -1.499924 -0.193406 -0.121954 11 6 0 -0.867516 -1.557408 0.270766 12 6 0 -1.361983 0.809633 1.042932 13 6 0 -2.968105 -0.399170 -0.485152 14 6 0 -0.773090 -2.484175 -0.937941 15 6 0 0.486256 -1.378432 0.890783 16 6 0 -3.928667 -0.756584 0.453179 17 6 0 -3.409648 -0.236008 -1.795243 18 6 0 2.649072 -0.943753 1.072465 19 6 0 -5.261915 -0.947300 0.151737 20 6 0 -4.738712 -0.418120 -2.151144 21 6 0 -3.256355 2.432439 1.429516 22 6 0 2.388540 -1.197932 2.391560 23 6 0 -5.642534 -0.770692 -1.166564 24 6 0 3.943381 -0.573157 0.490929 25 6 0 -2.940937 3.596724 -0.270672 26 6 0 5.117474 -0.564284 1.250484 27 6 0 4.009582 -0.218004 -0.859881 28 6 0 6.324763 -0.207271 0.682287 29 6 0 5.212655 0.139811 -1.438508 30 6 0 6.379278 0.147911 -0.669315 31 6 0 7.625273 0.515499 -1.260735 32 1 0 -1.527391 -1.994838 1.021256 33 1 0 -0.315898 1.101854 1.117489 34 1 0 -1.683397 0.381076 1.987322 35 1 0 -0.090138 -2.060925 -1.669889 36 1 0 -1.751076 -2.613733 -1.398575 37 1 0 -0.399917 -3.460477 -0.633864 38 1 0 -1.005497 1.237508 -1.313816 39 1 0 -2.679814 0.034264 -2.543607 40 1 0 -5.973248 -1.219368 0.915851 41 1 0 -5.075249 -0.290725 -3.168987 42 1 0 -3.627130 1.983723 2.335879 43 1 0 3.062508 -1.175432 3.230308 44 1 0 -3.059297 4.354073 -1.027093 45 1 0 5.093040 -0.845788 2.293844 46 1 0 3.100916 -0.226543 -1.443223 47 1 0 7.228202 -0.204334 1.274643 48 1 0 5.256789 0.414399 -2.482523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531222 4.239819 6.277935 0.000000 5 N 4.945570 3.359658 6.046260 2.975120 0.000000 6 N 2.557852 5.327946 8.662610 3.073731 4.835163 7 N 5.860560 4.481362 6.295254 2.843515 1.349886 8 N 7.010940 4.495423 5.886825 4.798704 2.184174 9 N 9.332347 12.796911 15.668536 9.447702 11.156146 10 C 3.792642 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127756 6.341406 2.383656 3.809157 12 C 3.549345 2.879526 6.363947 2.397084 1.444246 13 C 4.968427 2.362205 4.123375 2.410599 2.824840 14 C 3.953253 4.165826 6.368748 2.795159 4.992179 15 C 1.744967 4.153433 7.799986 2.981809 4.283209 16 C 5.204052 1.353377 3.579547 3.718635 3.279791 17 C 6.195076 3.606891 3.604397 2.740932 3.634378 18 C 2.534873 6.238430 9.915073 4.311585 5.640427 19 C 6.511869 2.334906 2.339246 4.849051 4.315466 20 C 7.345990 4.101543 2.349503 4.125910 4.593801 21 C 5.787730 3.382622 5.783017 4.211391 1.339997 22 C 1.711771 5.983398 10.096755 5.036598 5.778993 23 C 7.455127 3.585073 1.338617 4.976660 4.853904 24 C 3.973641 7.608418 11.058017 5.101995 6.627917 25 C 6.977642 4.985243 6.169037 4.057949 2.083026 26 C 4.699344 8.692029 12.360453 6.455523 7.727472 27 C 4.960113 8.029074 10.981491 4.832860 6.760248 28 C 6.069808 9.960448 13.451352 7.375508 8.767214 29 C 6.275434 9.385604 12.190972 6.000396 7.924827 30 C 6.751810 10.277078 13.379016 7.184296 8.859817 31 C 8.175440 11.663940 14.630038 8.410131 10.109575 32 H 2.791833 2.402991 6.047840 3.294280 4.037422 33 H 3.250129 3.869020 7.398556 2.521119 2.072698 34 H 3.180984 2.292461 6.432272 3.337995 2.055081 35 H 4.379208 4.993514 6.931488 2.496351 5.172693 36 H 4.822945 3.997003 5.440123 3.071896 5.113218 37 H 3.908799 4.693919 7.047906 3.822058 5.900635 38 H 5.136317 4.527637 6.317086 0.971578 2.520608 39 H 6.388351 4.477896 4.487694 2.325495 3.902928 40 H 6.928404 2.574600 2.601857 5.816535 4.980620 41 H 8.294219 5.180873 2.587425 4.749120 5.421280 42 H 5.646100 2.967079 5.842529 4.860731 2.124471 43 H 2.444569 6.785594 11.052640 6.066263 6.574376 44 H 7.932452 5.979871 6.581444 4.657539 3.120478 45 H 4.431105 8.664126 12.603966 6.942988 7.931550 46 H 4.882440 7.410294 10.056494 3.923904 6.133489 47 H 6.770413 10.815437 14.444072 8.406150 9.655003 48 H 7.094784 9.861882 12.302517 6.169285 8.262826 6 7 8 9 10 6 N 0.000000 7 N 5.184381 0.000000 8 N 7.006173 2.252427 0.000000 9 N 7.585507 10.854438 12.937188 0.000000 10 C 3.196760 2.956972 4.400790 10.315112 0.000000 11 C 2.477391 4.453804 5.823918 10.000647 1.553920 12 C 3.553913 2.418860 3.593681 10.379633 1.543397 13 C 4.630215 3.287082 4.147066 11.736162 1.526371 14 C 2.979534 5.374650 6.881589 10.004008 2.538059 15 C 1.293832 4.921072 6.448695 8.841482 2.524844 16 C 5.498282 4.074216 4.237972 12.852503 2.558660 17 C 5.430868 3.614861 4.528193 12.092958 2.539440 18 C 1.375147 6.044667 7.792466 6.845607 4.382216 19 C 6.820971 4.963659 4.701163 14.137747 3.846536 20 C 6.765930 4.582411 4.965912 13.439132 3.828558 21 C 6.060086 2.197218 1.319437 12.415006 3.519541 22 C 2.308266 6.444908 7.889257 7.756888 4.737824 23 C 7.342241 5.152152 5.027064 14.379152 4.311112 24 C 2.445946 6.802131 8.711589 5.379323 5.490847 25 C 6.489441 1.320549 1.351569 11.998562 4.057551 26 C 3.731687 7.952002 9.769120 4.820246 6.768389 27 C 2.814970 6.669842 8.763797 4.822622 5.558758 28 C 4.861300 8.836685 10.742487 3.501494 7.865922 29 C 4.196095 7.698608 9.833875 3.503586 6.848581 30 C 5.051786 8.727461 10.776659 2.586532 7.905562 31 C 6.444746 9.873939 11.947861 1.159155 9.223264 32 H 3.318412 4.921189 5.907133 10.901390 2.133738 33 H 2.985728 2.712148 4.198050 9.402868 2.148450 34 H 3.949830 3.294605 3.911754 10.981989 2.193795 35 H 2.718801 5.308814 7.079723 9.189186 2.805570 36 H 4.010098 5.448746 6.768463 10.944763 2.747875 37 H 3.225061 6.382734 7.832267 10.058283 3.485085 38 H 3.773021 2.024603 4.126107 9.661751 1.926788 39 H 5.186644 3.566819 4.905403 11.372565 2.703401 40 H 7.562739 5.763703 5.178320 14.988789 4.705344 41 H 7.497761 5.193960 5.610070 13.831175 4.698599 42 H 6.362272 3.221417 2.146823 12.977135 3.912268 43 H 3.347241 7.273924 8.612719 7.729488 5.746114 44 H 7.221924 2.096436 2.142938 12.241654 4.891881 45 H 4.092397 8.317110 9.970064 5.620681 7.051869 46 H 2.430337 5.958532 8.112853 5.641335 4.786918 47 H 5.825664 9.765959 11.604330 3.480340 8.839162 48 H 4.823143 7.873759 10.074198 3.484221 7.182958 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888422 3.061104 0.000000 15 C 1.499717 2.868234 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389564 3.857130 4.479927 17 C 3.532269 3.652606 1.392092 3.569406 4.868053 18 C 3.658645 4.377647 5.854521 4.257443 2.213532 19 C 4.438146 4.369268 2.442874 4.868154 5.811500 20 C 4.706356 4.807473 2.431242 4.633206 6.121749 21 C 4.792508 2.524201 3.430313 5.995377 5.368437 22 C 3.902421 4.462683 6.132466 4.768218 2.429732 23 C 5.048330 5.069754 2.784766 5.167182 6.493388 24 C 4.915481 5.510327 6.982238 5.285713 3.572123 25 C 5.581872 3.462156 4.001738 6.490157 6.151976 26 C 6.145425 6.626771 8.271413 6.570688 4.715973 27 C 5.182513 5.790548 6.990090 5.292974 4.101858 28 C 7.329468 7.762102 9.367878 7.628169 5.958461 29 C 6.539927 7.059184 8.253740 6.554771 5.483567 30 C 7.503858 7.955928 9.365190 7.626035 6.284213 31 C 8.875241 9.282466 10.661042 8.923831 7.692956 32 H 1.090879 2.809428 2.625086 2.155661 2.109918 33 H 2.844802 1.088690 3.443216 4.158537 2.616614 34 H 2.714764 1.085744 2.893508 4.194698 3.000944 35 H 2.150346 4.149348 3.528134 1.086882 2.712023 36 H 2.164070 4.222769 2.686967 1.088772 3.431149 37 H 2.158397 4.687329 3.998663 1.088525 2.728509 38 H 3.215819 2.421657 2.686491 3.747829 3.732121 39 H 3.706553 3.898863 2.123256 3.543486 4.880035 40 H 5.157412 5.039519 3.415613 5.663737 6.461511 41 H 5.580449 5.721835 3.413911 5.319527 6.971025 42 H 4.941637 2.860260 3.751095 6.231016 5.505664 43 H 4.934560 5.319890 7.125695 5.813685 3.485923 44 H 6.436921 4.441727 4.784908 7.210849 7.007912 45 H 6.334625 6.780305 8.538405 6.894943 4.845075 46 H 4.522987 5.212687 6.146603 4.512221 3.689293 47 H 8.269173 8.652924 10.348889 8.608942 6.854173 48 H 6.998267 7.509540 8.502957 6.866361 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609478 6.740381 0.000000 19 C 1.380141 2.779848 7.964387 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402220 4.188457 6.811771 4.132508 4.810841 22 C 6.622629 7.216204 1.368392 7.975530 8.487755 23 C 2.358200 2.380525 8.590339 1.383466 1.382244 24 C 7.874276 7.707613 1.466548 9.219138 9.076526 25 C 4.522263 4.151366 7.325854 5.119914 4.784050 26 C 9.083245 9.060686 2.503737 10.444408 10.427695 27 C 8.064118 7.477981 2.472177 9.354993 8.845341 28 C 10.270690 10.044787 3.768999 11.622402 11.422490 29 C 9.377941 8.637859 3.748474 10.650225 9.992439 30 C 10.408258 9.860942 4.259104 11.721389 11.230579 31 C 11.749436 11.073390 5.686460 13.046627 12.431114 32 H 2.760817 3.816941 4.306999 3.974930 4.781500 33 H 4.116698 4.454792 3.602441 5.440109 5.705748 34 H 2.947729 4.203395 4.621950 4.235534 5.205820 35 H 4.576356 3.790143 4.033838 5.595155 4.953752 36 H 3.408797 2.926053 5.315653 4.184071 3.783259 37 H 4.576547 4.561193 4.306017 5.529218 5.512097 38 H 3.955200 2.860589 4.879355 5.003831 4.168827 39 H 3.341528 1.079702 6.513794 3.859481 2.144235 40 H 2.146752 3.858636 8.628145 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338378 4.694750 7.039676 4.004235 5.209399 43 H 7.534216 8.247878 2.209274 8.878382 9.507502 44 H 5.391273 4.667081 8.066014 5.860522 5.182446 45 H 9.207997 9.454532 2.733925 10.574688 10.798341 46 H 7.300160 6.520081 2.654664 8.544023 7.873857 47 H 11.200692 11.071994 4.642849 12.562481 12.449448 48 H 9.714019 8.717943 4.613318 10.928709 10.035584 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763772 8.794369 0.000000 24 C 7.858165 2.533826 9.730163 0.000000 25 C 2.084631 7.647191 5.213019 8.084663 0.000000 26 C 8.895696 3.025003 11.030072 1.398390 9.195970 27 C 8.065979 3.762964 9.672789 1.398286 7.950410 28 C 9.966155 4.404189 12.122372 2.416914 10.061396 29 C 9.230701 4.943137 10.896701 2.417045 8.932813 30 C 10.122726 5.206365 12.067106 2.792794 9.945834 31 C 11.371981 6.610483 13.330336 4.220169 11.050745 32 H 4.770406 4.224608 4.818660 5.677303 5.910393 33 H 3.242545 3.771772 6.090679 4.619492 3.878426 34 H 2.644510 4.386040 5.191178 5.900033 4.125571 35 H 6.310433 4.835697 5.722512 4.811638 6.487977 36 H 5.977274 5.788439 4.312085 6.337271 6.423216 37 H 6.866093 4.695507 5.916396 5.335355 7.509512 38 H 3.744341 5.583965 5.055360 5.570189 3.224899 39 H 4.676468 7.180696 3.364805 7.310546 4.233856 40 H 4.580508 8.491035 2.155721 9.946742 5.813561 41 H 5.645372 9.351517 2.135856 9.737066 5.297903 42 H 1.077179 6.805462 4.890375 8.200861 3.141137 43 H 7.495840 1.076215 9.760843 2.939876 8.430402 44 H 3.125130 8.496522 5.740713 8.695947 1.076922 45 H 9.011450 2.729080 11.279744 2.155585 9.531917 46 H 7.465769 4.019533 8.764734 2.137951 7.245428 47 H 10.812145 5.065280 13.112440 3.397099 10.965738 48 H 9.583849 5.880744 11.042257 3.397311 9.067645 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111782 8.060188 7.485679 8.364497 33 H 5.684649 4.935767 6.782448 6.166324 6.994859 34 H 6.905684 6.393392 8.135103 7.703898 8.492279 35 H 6.155301 4.567294 7.079528 5.745989 6.908939 36 H 7.641644 6.262179 8.679874 7.488467 8.617490 37 H 6.510015 5.477991 7.585310 6.716434 7.679792 38 H 6.878434 5.241716 7.733338 6.315528 7.492496 39 H 8.692012 6.902651 9.568027 7.970160 9.251650 40 H 11.115090 10.188858 12.341798 11.511507 12.528651 41 H 11.112973 9.373975 12.033269 10.441307 11.732304 42 H 9.172705 8.566204 10.323517 9.787125 10.607996 43 H 2.918234 4.306188 4.251124 5.305736 5.287651 44 H 9.810055 8.420268 10.573005 9.292711 10.339560 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861523 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310353 3.326632 0.000000 34 H 9.859984 2.569550 1.773748 0.000000 35 H 8.144503 3.051610 4.221803 4.677289 0.000000 36 H 9.885697 2.507717 4.711252 4.520814 1.771418 37 H 8.978030 2.481676 4.887654 4.824465 1.768631 38 H 8.661080 4.021567 2.530848 3.477145 3.441560 39 H 10.395776 4.260702 4.486811 4.652144 3.443780 40 H 13.880456 4.514211 6.118360 4.702371 6.481146 41 H 12.868360 5.748864 6.554737 6.208342 5.498385 42 H 11.904113 4.686799 3.636815 2.543240 6.701916 43 H 6.621747 5.159314 4.589517 5.146975 5.893658 44 H 11.355584 6.844790 4.764704 5.173443 7.097979 45 H 4.571689 6.838853 5.868027 6.893421 6.637249 46 H 4.588435 5.533693 4.471746 5.918403 3.687704 47 H 2.665327 8.940387 7.657955 8.959197 8.104029 48 H 2.666965 8.006622 6.669897 8.255108 5.947876 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923663 4.785408 0.000000 39 H 3.030766 4.588928 2.400733 0.000000 40 H 5.012739 6.203725 5.973794 4.938234 0.000000 41 H 4.425026 6.191358 4.726526 2.496964 4.284237 42 H 6.213077 6.990965 4.555225 5.339212 4.216698 43 H 6.831241 5.669360 6.558964 8.232601 9.327568 44 H 7.099279 8.264026 3.743432 4.593972 6.582506 45 H 7.975055 6.751344 7.385627 9.197428 11.158009 46 H 5.407633 4.834172 4.361516 5.890306 9.428223 47 H 9.673609 8.510761 8.750590 10.620957 13.245274 48 H 7.710687 7.101445 6.423364 7.945936 11.846175 41 42 43 44 45 41 H 0.000000 42 H 6.129741 0.000000 43 H 10.390226 7.451948 0.000000 44 H 5.497811 4.153382 9.283179 0.000000 45 H 11.556156 9.167839 2.260241 10.223884 0.000000 46 H 8.356558 8.027048 4.769042 7.687877 4.279918 47 H 13.081599 11.124389 4.703260 11.485195 2.451356 48 H 10.378798 10.227600 6.322884 9.316470 4.942526 46 47 48 46 H 0.000000 47 H 4.941840 0.000000 48 H 2.477648 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892380 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2479445399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2081126085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2705 46. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003474 -0.000001961 2 9 0.000000176 -0.000003792 -0.000001339 3 9 0.000000198 -0.000000424 -0.000001689 4 8 -0.000000206 0.000001459 0.000000559 5 7 -0.000001279 -0.000001959 0.000003079 6 7 0.000000146 0.000000158 -0.000001176 7 7 -0.000000895 -0.000000342 0.000003902 8 7 -0.000001697 -0.000002790 0.000004893 9 7 -0.000000377 0.000005601 0.000001845 10 6 0.000000062 -0.000000408 -0.000000073 11 6 0.000000521 -0.000000760 -0.000002146 12 6 -0.000000402 -0.000002113 0.000001115 13 6 0.000000058 -0.000000488 -0.000000360 14 6 0.000000925 0.000001132 -0.000003372 15 6 0.000000529 -0.000001011 -0.000002048 16 6 0.000000327 -0.000002026 -0.000001391 17 6 0.000000188 0.000001381 -0.000000310 18 6 0.000000369 -0.000000517 -0.000001077 19 6 0.000000093 -0.000002166 -0.000001681 20 6 0.000000156 0.000001362 -0.000000808 21 6 -0.000000613 -0.000003061 0.000003370 22 6 0.000000143 -0.000002574 -0.000001424 23 6 0.000000625 -0.000000454 -0.000000746 24 6 0.000000015 0.000000730 -0.000000586 25 6 -0.000001120 -0.000000504 0.000005249 26 6 0.000000134 0.000000129 -0.000000382 27 6 0.000000113 0.000002644 0.000000188 28 6 0.000000036 0.000001388 0.000000084 29 6 0.000000049 0.000003967 0.000000600 30 6 -0.000000222 0.000003226 0.000000828 31 6 0.000000102 0.000004723 0.000001153 32 1 0.000000720 -0.000002037 -0.000002808 33 1 -0.000000491 -0.000001716 0.000001700 34 1 -0.000000261 -0.000003379 0.000000617 35 1 0.000000792 0.000002337 -0.000002802 36 1 0.000000965 0.000001341 -0.000003728 37 1 0.000001267 0.000000740 -0.000004847 38 1 -0.000000350 0.000001536 0.000001891 39 1 0.000000108 0.000002683 -0.000000020 40 1 0.000000458 -0.000003508 -0.000001922 41 1 0.000000239 0.000002691 -0.000000562 42 1 -0.000000864 -0.000004689 0.000002718 43 1 0.000000229 -0.000003520 -0.000001323 44 1 -0.000001636 0.000000374 0.000006245 45 1 0.000000164 -0.000001390 -0.000000718 46 1 0.000000122 0.000003199 -0.000000043 47 1 -0.000000043 0.000000839 0.000000266 48 1 -0.000000058 0.000005463 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000064 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 4.55D-11 DEPred=-2.78D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.10836865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43501 0.56499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99954 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00000 -0.00001 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00000 -0.00001 -2.24632 D15 -0.17690 -0.00000 -0.00001 -0.00000 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 -0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90841 D31 1.24180 -0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23093 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89617 D39 1.28857 0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91695 D47 1.26303 0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10964 -0.00000 -0.00000 -0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94896 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21344 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 -0.00001 0.00000 -0.00001 1.85361 D64 -1.27815 -0.00000 -0.00001 -0.00000 -0.00001 -1.27817 D65 -2.27086 -0.00000 -0.00002 0.00000 -0.00001 -2.27087 D66 0.88055 -0.00000 -0.00001 -0.00000 -0.00002 0.88053 D67 -0.17792 -0.00000 -0.00002 0.00000 -0.00002 -0.17794 D68 2.97349 -0.00000 -0.00002 -0.00000 -0.00002 2.97347 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13686 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03711 -0.00000 -0.00003 0.00000 -0.00003 -3.03714 D90 0.10468 -0.00000 -0.00003 0.00000 -0.00003 0.10465 D91 0.11005 -0.00000 -0.00003 0.00000 -0.00003 0.11002 D92 -3.03135 -0.00000 -0.00004 0.00000 -0.00003 -3.03138 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01226 D103 0.00366 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12953 D105 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.238931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589750 2.604818 2 9 0 -3.553209 -0.922562 1.742791 3 9 0 -6.929475 -0.949135 -1.488799 4 8 0 -0.781923 0.296157 -1.225503 5 7 0 -2.162949 1.985912 0.796582 6 7 0 1.557646 -1.052121 0.242968 7 7 0 -1.952303 2.722392 -0.314911 8 7 0 -3.769986 3.465095 0.788652 9 7 0 8.637548 0.813739 -1.740332 10 6 0 -1.499927 -0.193398 -0.121946 11 6 0 -0.867512 -1.557398 0.270766 12 6 0 -1.361998 0.809634 1.042948 13 6 0 -2.968106 -0.399167 -0.485151 14 6 0 -0.773084 -2.484158 -0.937947 15 6 0 0.486260 -1.378420 0.890782 16 6 0 -3.928669 -0.756598 0.453172 17 6 0 -3.409645 -0.235991 -1.795242 18 6 0 2.649076 -0.943742 1.072462 19 6 0 -5.261914 -0.947319 0.151723 20 6 0 -4.738707 -0.418106 -2.151149 21 6 0 -3.256386 2.432423 1.429524 22 6 0 2.388543 -1.197911 2.391559 23 6 0 -5.642529 -0.770697 -1.166577 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940952 3.596729 -0.270646 26 6 0 5.117474 -0.564246 1.250489 27 6 0 4.009597 -0.218051 -0.859897 28 6 0 6.324766 -0.207246 0.682289 29 6 0 5.212673 0.139751 -1.438528 30 6 0 6.379289 0.147886 -0.669325 31 6 0 7.625288 0.515460 -1.260749 32 1 0 -1.527384 -1.994836 1.021254 33 1 0 -0.315915 1.101861 1.117513 34 1 0 -1.683415 0.381070 1.987333 35 1 0 -0.090135 -2.060900 -1.669894 36 1 0 -1.751069 -2.613719 -1.398579 37 1 0 -0.399903 -3.460459 -0.633877 38 1 0 -1.005496 1.237531 -1.313792 39 1 0 -2.679810 0.034295 -2.543601 40 1 0 -5.973247 -1.219401 0.915832 41 1 0 -5.075242 -0.290701 -3.168992 42 1 0 -3.627171 1.983694 2.335877 43 1 0 3.062511 -1.175408 3.230308 44 1 0 -3.059308 4.354087 -1.027060 45 1 0 5.093034 -0.845709 2.293860 46 1 0 3.100937 -0.226617 -1.443248 47 1 0 7.228199 -0.204281 1.274653 48 1 0 5.256814 0.414301 -2.482552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531210 4.239819 6.277935 0.000000 5 N 4.945558 3.359666 6.046259 2.975119 0.000000 6 N 2.557852 5.327954 8.662611 3.073734 4.835179 7 N 5.860542 4.481376 6.295265 2.843516 1.349886 8 N 7.010931 4.495432 5.886814 4.798698 2.184174 9 N 9.332348 12.796931 15.668541 9.447718 11.156193 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549333 2.879529 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953259 4.165817 6.368743 2.795160 4.992178 15 C 1.744967 4.153437 7.799988 2.981805 4.283213 16 C 5.204052 1.353378 3.579548 3.718635 3.279795 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238440 9.915076 4.311584 5.640440 19 C 6.511871 2.334906 2.339247 4.849051 4.315469 20 C 7.345990 4.101542 2.349503 4.125910 4.593795 21 C 5.787723 3.382627 5.783003 4.211385 1.339997 22 C 1.711771 5.983404 10.096758 5.036589 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608430 11.058020 5.101999 6.627941 25 C 6.977627 4.985257 6.169043 4.057946 2.083026 26 C 4.699344 8.692036 12.360454 6.455518 7.727476 27 C 4.960114 8.029095 10.981498 4.832882 6.760304 28 C 6.069808 9.960458 13.451354 7.375508 8.767229 29 C 6.275435 9.385626 12.190979 6.000419 7.924887 30 C 6.751811 10.277095 13.379021 7.184308 8.859856 31 C 8.175441 11.663959 14.630043 8.410145 10.109620 32 H 2.791834 2.402989 6.047846 3.294280 4.037422 33 H 3.250110 3.869022 7.398555 2.521120 2.072698 34 H 3.180979 2.292463 6.432269 3.337995 2.055081 35 H 4.379215 4.993507 6.931477 2.496352 5.172692 36 H 4.822949 3.996989 5.440116 3.071902 5.113216 37 H 3.908811 4.693911 7.047904 3.822058 5.900636 38 H 5.136299 4.527641 6.317092 0.971578 2.520605 39 H 6.388347 4.477896 4.487694 2.325495 3.902919 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294219 5.180873 2.587425 4.749119 5.421273 42 H 5.646099 2.967077 5.842503 4.860724 2.124471 43 H 2.444569 6.785601 11.052644 6.066253 6.574374 44 H 7.932435 5.979886 6.581456 4.657537 3.120478 45 H 4.431104 8.664127 12.603965 6.942975 7.931532 46 H 4.882443 7.410320 10.056504 3.923941 6.133565 47 H 6.770412 10.815444 14.444071 8.406145 9.655006 48 H 7.094786 9.861908 12.302526 6.169318 8.262903 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006188 2.252428 0.000000 9 N 7.585508 10.854480 12.937247 0.000000 10 C 3.196767 2.956976 4.400787 10.315129 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553930 2.418860 3.593681 10.379672 1.543397 13 C 4.630219 3.287091 4.147060 11.736175 1.526371 14 C 2.979528 5.374653 6.881583 10.003996 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524843 16 C 5.498287 4.074229 4.237973 12.852518 2.558660 17 C 5.430870 3.614865 4.528177 12.092965 2.539440 18 C 1.375147 6.044670 7.792481 6.845608 4.382220 19 C 6.820975 4.963672 4.701161 14.137759 3.846536 20 C 6.765931 4.582417 4.965894 13.439137 3.828558 21 C 6.060104 2.197218 1.319437 12.415063 3.519537 22 C 2.308266 6.444897 7.889259 7.756889 4.737821 23 C 7.342243 5.152162 5.027054 14.379160 4.311112 24 C 2.445946 6.802145 8.711616 5.379324 5.490856 25 C 6.489452 1.320549 1.351569 11.998611 4.057552 26 C 3.731688 7.951994 9.769126 4.820246 6.768390 27 C 2.814969 6.669893 8.763858 4.822622 5.558780 28 C 4.861302 8.836688 10.742506 3.501495 7.865927 29 C 4.196095 7.698665 9.833942 3.503586 6.848604 30 C 5.051786 8.727493 10.776705 2.586532 7.905577 31 C 6.444746 9.873976 11.947915 1.159155 9.223280 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985749 2.712144 4.198051 9.402914 2.148450 34 H 3.949851 3.294604 3.911755 10.982029 2.193796 35 H 2.718797 5.308816 7.079715 9.189176 2.805569 36 H 4.010094 5.448753 6.768455 10.944753 2.747875 37 H 3.225050 6.382737 7.832263 10.058257 3.485085 38 H 3.773023 2.024603 4.126102 9.661772 1.926788 39 H 5.186645 3.566817 4.905383 11.372570 2.703401 40 H 7.562742 5.763718 5.178323 14.988802 4.705344 41 H 7.497761 5.193963 5.610048 13.831177 4.698599 42 H 6.362292 3.221417 2.146823 12.977195 3.912261 43 H 3.347241 7.273911 8.612721 7.729489 5.746111 44 H 7.221933 2.096436 2.142938 12.241701 4.891883 45 H 4.092400 8.317080 9.970046 5.620681 7.051862 46 H 2.430335 5.958610 8.112934 5.641335 4.786950 47 H 5.825666 9.765949 11.604335 3.480340 8.839162 48 H 4.823142 7.873838 10.074287 3.484222 7.182987 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868147 5.811503 20 C 4.706358 4.807469 2.431242 4.633206 6.121750 21 C 4.792506 2.524201 3.430304 5.995371 5.368442 22 C 3.902421 4.462684 6.132466 4.768221 2.429732 23 C 5.048331 5.069753 2.784765 5.167177 6.493390 24 C 4.915481 5.510350 6.982244 5.285707 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145426 6.626777 8.271414 6.570691 4.715974 27 C 5.182513 5.790595 6.990106 5.292955 4.101858 28 C 7.329469 7.762117 9.367882 7.628169 5.958462 29 C 6.539927 7.059233 8.253757 6.554751 5.483567 30 C 7.503859 7.955961 9.365200 7.626025 6.284214 31 C 8.875242 9.282503 10.661054 8.923820 7.692957 32 H 1.090878 2.809426 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714767 1.085744 2.893506 4.194699 3.000953 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421654 2.686496 3.747832 3.732115 39 H 3.706558 3.898860 2.123256 3.543492 4.880036 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751078 6.231006 5.505672 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784914 7.210850 7.007910 45 H 6.334628 6.780294 8.538400 6.894957 4.845077 46 H 4.522987 5.212751 6.146625 4.512190 3.689293 47 H 8.269174 8.652930 10.348889 8.608947 6.854174 48 H 6.998266 7.509601 8.502979 6.866334 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188440 6.811789 4.132502 4.810822 22 C 6.622633 7.216202 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874284 7.707615 1.466548 9.219145 9.076528 25 C 4.522273 4.151362 7.325861 5.119925 4.784048 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064134 7.477991 2.472177 9.355005 8.845348 28 C 10.270696 10.044787 3.768999 11.622407 11.422489 29 C 9.377958 8.637870 3.748474 10.650239 9.992447 30 C 10.408270 9.860948 4.259104 11.721400 11.230583 31 C 11.749450 11.073397 5.686460 13.046638 12.431119 32 H 2.760819 3.816948 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602457 5.440110 5.705746 34 H 2.947728 4.203392 4.621969 4.235533 5.205817 35 H 4.576347 3.790139 4.033837 5.595145 4.953745 36 H 3.408786 2.926057 5.315651 4.184060 3.783260 37 H 4.576541 4.561196 4.306012 5.529212 5.512100 38 H 3.955205 2.860593 4.879350 5.003837 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694726 7.039700 4.004216 5.209372 43 H 7.534220 8.247876 2.209274 8.878387 9.507501 44 H 5.391287 4.667081 8.066017 5.860538 5.182450 45 H 9.207996 9.454526 2.733926 10.574688 10.798337 46 H 7.300181 6.520098 2.654665 8.544040 7.873869 47 H 11.200695 11.071991 4.642849 12.562484 12.449445 48 H 9.714040 8.717958 4.613318 10.928726 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763758 8.794371 0.000000 24 C 7.858194 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213024 8.084681 0.000000 26 C 8.895707 3.025002 11.030072 1.398391 9.195966 27 C 8.066038 3.762966 9.672798 1.398285 7.950465 28 C 9.966177 4.404188 12.122373 2.416914 10.061403 29 C 9.230765 4.943138 10.896710 2.417045 8.932875 30 C 10.122772 5.206366 12.067112 2.792794 9.945872 31 C 11.372033 6.610484 13.330343 4.220170 11.050789 32 H 4.770404 4.224607 4.818666 5.677302 5.910396 33 H 3.242547 3.771768 6.090678 4.619519 3.878424 34 H 2.644511 4.386048 5.191175 5.900059 4.125571 35 H 6.310426 4.835701 5.722502 4.811634 6.487974 36 H 5.977264 5.788441 4.312078 6.337267 6.423217 37 H 6.866089 4.695511 5.916394 5.335342 7.509512 38 H 3.744336 5.583950 5.055366 5.570192 3.224896 39 H 4.676449 7.180692 3.364805 7.310546 4.233846 40 H 4.580506 8.491040 2.155722 9.946749 5.813575 41 H 5.645351 9.351515 2.135856 9.737065 5.297897 42 H 1.077179 6.805477 4.890350 8.200895 3.141137 43 H 7.495847 1.076215 9.760846 2.939876 8.430394 44 H 3.125130 8.496512 5.740724 8.695962 1.076922 45 H 9.011440 2.729077 11.279741 2.155586 9.531888 46 H 7.465847 4.019535 8.764746 2.137951 7.245508 47 H 10.812156 5.065279 13.112440 3.397100 10.965731 48 H 9.583931 5.880746 11.042269 3.397311 9.067731 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364496 33 H 5.684656 4.935826 6.782465 6.166384 6.994900 34 H 6.905697 6.393439 8.135122 7.703946 8.492315 35 H 6.155307 4.567274 7.079531 5.745970 6.908931 36 H 7.641648 6.262163 8.679875 7.488451 8.617483 37 H 6.510018 5.477955 7.585306 6.716397 7.679770 38 H 6.878423 5.241746 7.733334 6.315561 7.492511 39 H 8.692008 6.902659 9.568024 7.970169 9.251653 40 H 11.115094 10.188871 12.341804 11.511521 12.528661 41 H 11.112969 9.373980 12.033266 10.441311 11.732305 42 H 9.172724 8.566264 10.323546 9.787190 10.608047 43 H 2.918232 4.306191 4.251123 5.305739 5.287652 44 H 9.810045 8.420321 10.573007 9.292772 10.339595 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310397 3.326628 0.000000 34 H 9.860023 2.569550 1.773748 0.000000 35 H 8.144494 3.051610 4.221809 4.677293 0.000000 36 H 9.885688 2.507717 4.711255 4.520812 1.771418 37 H 8.978006 2.481677 4.887657 4.824468 1.768631 38 H 8.661099 4.021567 2.530844 3.477143 3.441560 39 H 10.395781 4.260710 4.486808 4.652141 3.443780 40 H 13.880468 4.514213 6.118361 4.702370 6.481134 41 H 12.868362 5.748873 6.554734 6.208337 5.498380 42 H 11.904169 4.686794 3.636819 2.543240 6.701907 43 H 6.621749 5.159313 4.589512 5.146982 5.893662 44 H 11.355626 6.844794 4.764701 5.173443 7.097977 45 H 4.571689 6.838856 5.868011 6.893418 6.637264 46 H 4.588435 5.533690 4.471826 5.918462 3.687670 47 H 2.665328 8.940387 7.657960 8.959208 8.104037 48 H 2.666965 8.006619 6.669972 8.255166 5.947849 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030777 4.588935 2.400736 0.000000 40 H 5.012724 6.203716 5.973800 4.938234 0.000000 41 H 4.425031 6.191362 4.726530 2.496964 4.284237 42 H 6.213060 6.990958 4.555218 5.339189 4.216683 43 H 6.831243 5.669364 6.558948 8.232597 9.327575 44 H 7.099284 8.264028 3.743431 4.593965 6.582525 45 H 7.975068 6.751364 7.385602 9.197420 11.158010 46 H 5.407608 4.834119 4.361569 5.890322 9.428239 47 H 9.673615 8.510765 8.750577 10.620952 13.245278 48 H 7.710664 7.101396 6.423414 7.945951 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.390224 7.451964 0.000000 44 H 5.497809 4.153381 9.283166 0.000000 45 H 11.556150 9.167838 2.260235 10.223848 0.000000 46 H 8.356566 8.027122 4.769047 7.687957 4.279918 47 H 13.081594 11.124409 4.703257 11.485182 2.451355 48 H 10.378805 10.227680 6.322888 9.316558 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472023149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073703844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3013 1915. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2580. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2396 767. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000003476 -0.000002117 2 9 0.000000196 -0.000003805 -0.000001379 3 9 0.000000353 -0.000000418 -0.000001587 4 8 -0.000000117 0.000001481 0.000000545 5 7 -0.000000773 -0.000001952 0.000002829 6 7 0.000000289 0.000000207 -0.000001236 7 7 -0.000001056 -0.000000270 0.000003965 8 7 -0.000001346 -0.000002467 0.000004865 9 7 -0.000000232 0.000005680 0.000001777 10 6 0.000000051 -0.000000377 -0.000000245 11 6 0.000000545 -0.000000709 -0.000002072 12 6 -0.000000391 -0.000001993 0.000001228 13 6 0.000000106 -0.000000402 -0.000000593 14 6 0.000000910 0.000001043 -0.000003436 15 6 0.000000391 -0.000001104 -0.000001817 16 6 0.000000315 -0.000002087 -0.000001101 17 6 0.000000142 0.000001321 -0.000000360 18 6 0.000000323 -0.000000556 -0.000001014 19 6 0.000000262 -0.000002160 -0.000001462 20 6 0.000000273 0.000001353 -0.000000713 21 6 -0.000001010 -0.000003219 0.000003470 22 6 0.000000270 -0.000002547 -0.000001480 23 6 0.000000311 -0.000000393 -0.000001287 24 6 0.000000111 0.000000734 -0.000000457 25 6 -0.000001354 -0.000000715 0.000005201 26 6 0.000000128 0.000000090 -0.000000408 27 6 0.000000116 0.000002715 0.000000059 28 6 0.000000002 0.000001345 0.000000161 29 6 0.000000011 0.000003983 0.000000640 30 6 -0.000000065 0.000003289 0.000000729 31 6 -0.000000222 0.000004591 0.000001317 32 1 0.000000654 -0.000002020 -0.000002805 33 1 -0.000000509 -0.000001716 0.000001719 34 1 -0.000000300 -0.000003476 0.000000640 35 1 0.000000814 0.000002365 -0.000002816 36 1 0.000000997 0.000001361 -0.000003688 37 1 0.000001263 0.000000766 -0.000004833 38 1 -0.000000407 0.000001496 0.000001877 39 1 0.000000070 0.000002653 0.000000074 40 1 0.000000351 -0.000003514 -0.000001892 41 1 0.000000233 0.000002673 -0.000000519 42 1 -0.000000907 -0.000004699 0.000002845 43 1 0.000000227 -0.000003507 -0.000001356 44 1 -0.000001585 0.000000330 0.000006252 45 1 0.000000151 -0.000001421 -0.000000780 46 1 0.000000116 0.000003212 -0.000000015 47 1 -0.000000047 0.000000823 0.000000237 48 1 -0.000000062 0.000005491 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000016 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.77D-11 DEPred=-3.24D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.74710235D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79570 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01573 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24632 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89617 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00001 0.00001 1.85362 D64 -1.27817 0.00000 0.00000 0.00001 0.00001 -1.27816 D65 -2.27087 0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88053 0.00000 0.00000 0.00001 0.00001 0.88054 D67 -0.17794 0.00000 0.00000 0.00001 0.00001 -0.17793 D68 2.97347 0.00000 0.00000 0.00001 0.00001 2.97348 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03713 D90 0.10465 0.00000 0.00000 0.00001 0.00001 0.10466 D91 0.11002 0.00000 0.00000 0.00001 0.00001 0.11002 D92 -3.03138 0.00000 0.00000 0.00001 0.00001 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.044990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589760 2.604817 2 9 0 -3.553207 -0.922555 1.742793 3 9 0 -6.929478 -0.949131 -1.488791 4 8 0 -0.781923 0.296149 -1.225508 5 7 0 -2.162942 1.985912 0.796576 6 7 0 1.557644 -1.052124 0.242968 7 7 0 -1.952300 2.722387 -0.314922 8 7 0 -3.769974 3.465101 0.788648 9 7 0 8.637541 0.813759 -1.740326 10 6 0 -1.499926 -0.193401 -0.121949 11 6 0 -0.867513 -1.557402 0.270766 12 6 0 -1.361993 0.809633 1.042942 13 6 0 -2.968106 -0.399168 -0.485151 14 6 0 -0.773086 -2.484165 -0.937945 15 6 0 0.486259 -1.378425 0.890782 16 6 0 -3.928668 -0.756593 0.453175 17 6 0 -3.409647 -0.235996 -1.795242 18 6 0 2.649074 -0.943746 1.072463 19 6 0 -5.261914 -0.947312 0.151728 20 6 0 -4.738709 -0.418110 -2.151147 21 6 0 -3.256374 2.432429 1.429520 22 6 0 2.388542 -1.197919 2.391559 23 6 0 -5.642531 -0.770695 -1.166572 24 6 0 3.943385 -0.573157 0.490926 25 6 0 -2.940945 3.596728 -0.270655 26 6 0 5.117473 -0.564257 1.250487 27 6 0 4.009592 -0.218036 -0.859892 28 6 0 6.324764 -0.207253 0.682289 29 6 0 5.212667 0.139770 -1.438521 30 6 0 6.379285 0.147896 -0.669322 31 6 0 7.625282 0.515475 -1.260744 32 1 0 -1.527386 -1.994838 1.021254 33 1 0 -0.315909 1.101858 1.117505 34 1 0 -1.683409 0.381072 1.987329 35 1 0 -0.090137 -2.060909 -1.669893 36 1 0 -1.751072 -2.613724 -1.398578 37 1 0 -0.399908 -3.460466 -0.633873 38 1 0 -1.005496 1.237522 -1.313800 39 1 0 -2.679812 0.034285 -2.543603 40 1 0 -5.973247 -1.219390 0.915839 41 1 0 -5.075245 -0.290707 -3.168990 42 1 0 -3.627156 1.983705 2.335877 43 1 0 3.062510 -1.175418 3.230308 44 1 0 -3.059302 4.354083 -1.027072 45 1 0 5.093036 -0.845734 2.293855 46 1 0 3.100930 -0.226594 -1.443240 47 1 0 7.228199 -0.204297 1.274651 48 1 0 5.256806 0.414333 -2.482542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531215 4.239819 6.277935 0.000000 5 N 4.945563 3.359665 6.046259 2.975119 0.000000 6 N 2.557851 5.327950 8.662611 3.073733 4.835173 7 N 5.860549 4.481372 6.295262 2.843515 1.349886 8 N 7.010935 4.495431 5.886818 4.798700 2.184174 9 N 9.332348 12.796923 15.668540 9.447712 11.156175 10 C 3.792637 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383656 3.809158 12 C 3.549338 2.879529 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953256 4.165820 6.368745 2.795159 4.992179 15 C 1.744967 4.153435 7.799988 2.981806 4.283212 16 C 5.204052 1.353377 3.579548 3.718635 3.279794 17 C 6.195075 3.606891 3.604398 2.740932 3.634373 18 C 2.534874 6.238436 9.915075 4.311584 5.640436 19 C 6.511870 2.334906 2.339247 4.849051 4.315468 20 C 7.345990 4.101543 2.349503 4.125909 4.593797 21 C 5.787726 3.382627 5.783008 4.211387 1.339997 22 C 1.711771 5.983402 10.096757 5.036593 5.778993 23 C 7.455128 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608426 11.058019 5.101997 6.627932 25 C 6.977633 4.985254 6.169042 4.057947 2.083026 26 C 4.699344 8.692033 12.360453 6.455520 7.727473 27 C 4.960114 8.029087 10.981496 4.832875 6.760284 28 C 6.069808 9.960454 13.451353 7.375508 8.767222 29 C 6.275434 9.385618 12.190977 6.000412 7.924866 30 C 6.751811 10.277089 13.379019 7.184304 8.859842 31 C 8.175440 11.663952 14.630042 8.410140 10.109603 32 H 2.791834 2.402989 6.047844 3.294280 4.037422 33 H 3.250117 3.869022 7.398556 2.521120 2.072698 34 H 3.180981 2.292463 6.432270 3.337995 2.055081 35 H 4.379212 4.993509 6.931481 2.496351 5.172693 36 H 4.822948 3.996993 5.440119 3.071899 5.113217 37 H 3.908807 4.693914 7.047905 3.822058 5.900636 38 H 5.136305 4.527640 6.317091 0.971578 2.520606 39 H 6.388349 4.477896 4.487694 2.325495 3.902921 40 H 6.928406 2.574599 2.601858 5.816535 4.980624 41 H 8.294219 5.180873 2.587425 4.749119 5.421274 42 H 5.646100 2.967080 5.842512 4.860726 2.124471 43 H 2.444569 6.785598 11.052643 6.066257 6.574375 44 H 7.932442 5.979883 6.581453 4.657538 3.120478 45 H 4.431105 8.664126 12.603965 6.942979 7.931537 46 H 4.882442 7.410311 10.056501 3.923929 6.133539 47 H 6.770412 10.815441 14.444071 8.406146 9.655004 48 H 7.094785 9.861899 12.302523 6.169307 8.262876 6 7 8 9 10 6 N 0.000000 7 N 5.184388 0.000000 8 N 7.006183 2.252428 0.000000 9 N 7.585507 10.854463 12.937224 0.000000 10 C 3.196764 2.956975 4.400789 10.315123 0.000000 11 C 2.477391 4.453806 5.823917 10.000648 1.553920 12 C 3.553924 2.418860 3.593682 10.379657 1.543397 13 C 4.630218 3.287088 4.147063 11.736170 1.526371 14 C 2.979530 5.374652 6.881585 10.004001 2.538059 15 C 1.293832 4.921072 6.448697 8.841482 2.524844 16 C 5.498285 4.074225 4.237974 12.852512 2.558660 17 C 5.430869 3.614864 4.528182 12.092963 2.539440 18 C 1.375147 6.044668 7.792475 6.845608 4.382219 19 C 6.820974 4.963669 4.701164 14.137755 3.846536 20 C 6.765931 4.582415 4.965900 13.439135 3.828558 21 C 6.060098 2.197218 1.319437 12.415041 3.519539 22 C 2.308266 6.444901 7.889259 7.756889 4.737822 23 C 7.342242 5.152159 5.027058 14.379157 4.311112 24 C 2.445946 6.802139 8.711606 5.379324 5.490853 25 C 6.489448 1.320549 1.351569 11.998591 4.057552 26 C 3.731688 7.951995 9.769122 4.820246 6.768389 27 C 2.814969 6.669875 8.763837 4.822622 5.558773 28 C 4.861301 8.836685 10.742497 3.501494 7.865925 29 C 4.196095 7.698645 9.833918 3.503585 6.848596 30 C 5.051786 8.727480 10.776687 2.586532 7.905572 31 C 6.444746 9.873962 11.947894 1.159155 9.223274 32 H 3.318411 4.921192 5.907134 10.901390 2.133739 33 H 2.985741 2.712146 4.198051 9.402897 2.148450 34 H 3.949844 3.294604 3.911755 10.982015 2.193796 35 H 2.718799 5.308815 7.079718 9.189180 2.805570 36 H 4.010096 5.448751 6.768458 10.944757 2.747875 37 H 3.225054 6.382736 7.832265 10.058267 3.485085 38 H 3.773022 2.024603 4.126104 9.661763 1.926788 39 H 5.186645 3.566817 4.905389 11.372569 2.703401 40 H 7.562741 5.763714 5.178324 14.988797 4.705344 41 H 7.497761 5.193961 5.610055 13.831176 4.698599 42 H 6.362285 3.221417 2.146823 12.977172 3.912264 43 H 3.347241 7.273916 8.612721 7.729489 5.746112 44 H 7.221929 2.096436 2.142938 12.241682 4.891882 45 H 4.092399 8.317088 9.970050 5.620681 7.051864 46 H 2.430336 5.958584 8.112907 5.641335 4.786939 47 H 5.825665 9.765950 11.604331 3.480340 8.839161 48 H 4.823142 7.873810 10.074255 3.484221 7.182977 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061101 0.000000 15 C 1.499717 2.868237 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857125 4.479928 17 C 3.532272 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377656 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868149 5.811502 20 C 4.706358 4.807470 2.431242 4.633207 6.121750 21 C 4.792507 2.524201 3.430308 5.995374 5.368440 22 C 3.902421 4.462684 6.132466 4.768220 2.429732 23 C 5.048331 5.069753 2.784765 5.167179 6.493389 24 C 4.915481 5.510342 6.982242 5.285710 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145426 6.626774 8.271414 6.570691 4.715974 27 C 5.182513 5.790579 6.990100 5.292962 4.101858 28 C 7.329469 7.762111 9.367880 7.628170 5.958461 29 C 6.539927 7.059216 8.253751 6.554758 5.483567 30 C 7.503858 7.955949 9.365197 7.626029 6.284213 31 C 8.875242 9.282490 10.661050 8.923824 7.692956 32 H 1.090878 2.809427 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616616 34 H 2.714767 1.085744 2.893507 4.194699 3.000950 35 H 2.150346 4.149350 3.528130 1.086882 2.712024 36 H 2.164070 4.222769 2.686964 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215819 2.421655 2.686494 3.747831 3.732117 39 H 3.706557 3.898860 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663730 6.461512 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941634 2.860260 3.751084 6.231010 5.505669 43 H 4.934560 5.319889 7.125694 5.813686 3.485923 44 H 6.436923 4.441727 4.784913 7.210850 7.007911 45 H 6.334628 6.780296 8.538401 6.894953 4.845077 46 H 4.522987 5.212730 6.146618 4.512201 3.689293 47 H 8.269174 8.652927 10.348889 8.608946 6.854173 48 H 6.998266 7.509580 8.502971 6.866343 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402219 4.188446 6.811782 4.132505 4.810828 22 C 6.622631 7.216203 1.368392 7.975533 8.487755 23 C 2.358199 2.380525 8.590341 1.383466 1.382244 24 C 7.874281 7.707614 1.466548 9.219142 9.076527 25 C 4.522271 4.151363 7.325858 5.119922 4.784049 26 C 9.083247 9.060684 2.503737 10.444410 10.427694 27 C 8.064128 7.477988 2.472177 9.355001 8.845346 28 C 10.270694 10.044787 3.768999 11.622405 11.422489 29 C 9.377952 8.637867 3.748474 10.650234 9.992445 30 C 10.408266 9.860946 4.259104 11.721396 11.230582 31 C 11.749444 11.073394 5.686460 13.046634 12.431118 32 H 2.760818 3.816946 4.306999 3.974932 4.781505 33 H 4.116698 4.454790 3.602451 5.440109 5.705747 34 H 2.947728 4.203393 4.621962 4.235533 5.205818 35 H 4.576350 3.790141 4.033838 5.595148 4.953748 36 H 3.408790 2.926056 5.315652 4.184064 3.783260 37 H 4.576543 4.561196 4.306014 5.529214 5.512099 38 H 3.955203 2.860592 4.879352 5.003836 4.168831 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628148 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338370 4.694734 7.039691 4.004224 5.209381 43 H 7.534219 8.247877 2.209274 8.878385 9.507501 44 H 5.391284 4.667082 8.066016 5.860534 5.182449 45 H 9.207996 9.454528 2.733926 10.574687 10.798338 46 H 7.300174 6.520093 2.654665 8.544034 7.873865 47 H 11.200694 11.071992 4.642849 12.562482 12.449446 48 H 9.714033 8.717953 4.613318 10.928720 10.035592 21 22 23 24 25 21 C 0.000000 22 C 6.780120 0.000000 23 C 4.763764 8.794370 0.000000 24 C 7.858183 2.533826 9.730165 0.000000 25 C 2.084631 7.647186 5.213024 8.084673 0.000000 26 C 8.895702 3.025003 11.030072 1.398391 9.195966 27 C 8.066018 3.762966 9.672795 1.398286 7.950446 28 C 9.966168 4.404189 12.122373 2.416914 10.061399 29 C 9.230742 4.943138 10.896707 2.417045 8.932852 30 C 10.122755 5.206366 12.067110 2.792794 9.945857 31 C 11.372013 6.610483 13.330341 4.220170 11.050772 32 H 4.770406 4.224607 4.818664 5.677303 5.910396 33 H 3.242547 3.771770 6.090678 4.619509 3.878424 34 H 2.644511 4.386046 5.191176 5.900050 4.125571 35 H 6.310429 4.835700 5.722506 4.811636 6.487975 36 H 5.977268 5.788441 4.312081 6.337269 6.423217 37 H 6.866091 4.695510 5.916395 5.335347 7.509512 38 H 3.744338 5.583955 5.055364 5.570190 3.224897 39 H 4.676454 7.180693 3.364805 7.310546 4.233849 40 H 4.580508 8.491038 2.155722 9.946746 5.813572 41 H 5.645357 9.351516 2.135856 9.737066 5.297899 42 H 1.077179 6.805472 4.890359 8.200883 3.141137 43 H 7.495845 1.076215 9.760845 2.939876 8.430397 44 H 3.125130 8.496515 5.740721 8.695955 1.076922 45 H 9.011441 2.729078 11.279742 2.155585 9.531895 46 H 7.465821 4.019535 8.764742 2.137951 7.245481 47 H 10.812150 5.065279 13.112440 3.397099 10.965731 48 H 9.583902 5.880745 11.042265 3.397311 9.067701 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111781 8.060188 7.485677 8.364497 33 H 5.684652 4.935806 6.782458 6.166363 6.994885 34 H 6.905692 6.393423 8.135115 7.703930 8.492302 35 H 6.155306 4.567281 7.079531 5.745977 6.908934 36 H 7.641647 6.262168 8.679876 7.488457 8.617486 37 H 6.510018 5.477968 7.585308 6.716410 7.679778 38 H 6.878426 5.241736 7.733335 6.315549 7.492505 39 H 8.692010 6.902657 9.568025 7.970166 9.251652 40 H 11.115092 10.188867 12.341801 11.511516 12.528657 41 H 11.112971 9.373979 12.033267 10.441310 11.732305 42 H 9.172716 8.566243 10.323535 9.787167 10.608029 43 H 2.918233 4.306190 4.251123 5.305738 5.287652 44 H 9.810046 8.420302 10.573004 9.292750 10.339581 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310381 3.326630 0.000000 34 H 9.860009 2.569551 1.773748 0.000000 35 H 8.144498 3.051610 4.221807 4.677292 0.000000 36 H 9.885692 2.507717 4.711254 4.520813 1.771418 37 H 8.978015 2.481677 4.887656 4.824468 1.768631 38 H 8.661091 4.021567 2.530845 3.477144 3.441560 39 H 10.395780 4.260708 4.486809 4.652142 3.443781 40 H 13.880464 4.514212 6.118361 4.702370 6.481138 41 H 12.868361 5.748870 6.554735 6.208338 5.498383 42 H 11.904148 4.686797 3.636817 2.543240 6.701910 43 H 6.621749 5.159313 4.589514 5.146980 5.893661 44 H 11.355609 6.844793 4.764702 5.173443 7.097977 45 H 4.571689 6.838855 5.868015 6.893418 6.637260 46 H 4.588435 5.533691 4.471799 5.918443 3.687681 47 H 2.665328 8.940387 7.657957 8.959203 8.104035 48 H 2.666965 8.006620 6.669946 8.255146 5.947858 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785408 0.000000 39 H 3.030774 4.588934 2.400735 0.000000 40 H 5.012729 6.203719 5.973798 4.938234 0.000000 41 H 4.425030 6.191361 4.726528 2.496964 4.284237 42 H 6.213067 6.990961 4.555220 5.339197 4.216690 43 H 6.831243 5.669363 6.558953 8.232599 9.327572 44 H 7.099283 8.264028 3.743432 4.593967 6.582521 45 H 7.975065 6.751359 7.385609 9.197423 11.158009 46 H 5.407616 4.834137 4.361551 5.890317 9.428234 47 H 9.673613 8.510765 8.750580 10.620954 13.245276 48 H 7.710672 7.101413 6.423396 7.945946 11.846187 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.390225 7.451959 0.000000 44 H 5.497810 4.153381 9.283170 0.000000 45 H 11.556152 9.167837 2.260237 10.223858 0.000000 46 H 8.356564 8.027097 4.769045 7.687929 4.279918 47 H 13.081596 11.124400 4.703258 11.485183 2.451355 48 H 10.378804 10.227652 6.322887 9.316527 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892383 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2474283178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075963889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000003461 -0.000002031 2 9 0.000000197 -0.000003805 -0.000001377 3 9 0.000000348 -0.000000417 -0.000001607 4 8 -0.000000110 0.000001472 0.000000539 5 7 -0.000000991 -0.000001947 0.000002947 6 7 0.000000279 0.000000204 -0.000001263 7 7 -0.000000944 -0.000000294 0.000003970 8 7 -0.000001422 -0.000002620 0.000004931 9 7 -0.000000254 0.000005648 0.000001788 10 6 0.000000038 -0.000000370 -0.000000175 11 6 0.000000516 -0.000000726 -0.000002121 12 6 -0.000000401 -0.000001998 0.000001214 13 6 0.000000095 -0.000000436 -0.000000483 14 6 0.000000921 0.000001070 -0.000003438 15 6 0.000000483 -0.000001066 -0.000001868 16 6 0.000000221 -0.000002074 -0.000001208 17 6 0.000000167 0.000001339 -0.000000349 18 6 0.000000247 -0.000000556 -0.000001063 19 6 0.000000274 -0.000002154 -0.000001550 20 6 0.000000187 0.000001345 -0.000000731 21 6 -0.000000886 -0.000003248 0.000003450 22 6 0.000000234 -0.000002565 -0.000001411 23 6 0.000000387 -0.000000425 -0.000001077 24 6 0.000000107 0.000000742 -0.000000500 25 6 -0.000001315 -0.000000615 0.000005150 26 6 0.000000170 0.000000114 -0.000000361 27 6 0.000000116 0.000002702 0.000000023 28 6 0.000000019 0.000001396 0.000000054 29 6 0.000000109 0.000003967 0.000000689 30 6 -0.000000035 0.000003300 0.000000700 31 6 -0.000000294 0.000004588 0.000001347 32 1 0.000000660 -0.000002032 -0.000002791 33 1 -0.000000495 -0.000001724 0.000001717 34 1 -0.000000277 -0.000003449 0.000000601 35 1 0.000000801 0.000002355 -0.000002801 36 1 0.000000987 0.000001356 -0.000003698 37 1 0.000001265 0.000000758 -0.000004833 38 1 -0.000000400 0.000001522 0.000001882 39 1 0.000000095 0.000002675 0.000000034 40 1 0.000000394 -0.000003510 -0.000001925 41 1 0.000000231 0.000002686 -0.000000548 42 1 -0.000000888 -0.000004676 0.000002762 43 1 0.000000225 -0.000003512 -0.000001356 44 1 -0.000001595 0.000000364 0.000006227 45 1 0.000000140 -0.000001406 -0.000000756 46 1 0.000000114 0.000003192 -0.000000009 47 1 -0.000000064 0.000000832 0.000000256 48 1 -0.000000075 0.000005460 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000035 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -5.50D-11 DEPred=-1.04D-12 R= 5.27D+01 Trust test= 5.27D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.89384576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00002 -0.00002 -1.27818 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88054 -0.00000 0.00000 -0.00002 -0.00002 0.88052 D67 -0.17793 -0.00000 0.00000 -0.00002 -0.00002 -0.17795 D68 2.97348 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 0.00000 -0.00004 -0.00004 -3.03718 D90 0.10466 -0.00000 0.00000 -0.00004 -0.00004 0.10461 D91 0.11002 -0.00000 0.00000 -0.00005 -0.00005 0.10998 D92 -3.03137 -0.00000 0.00000 -0.00005 -0.00005 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.924679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589720 2.604819 2 9 0 -3.553215 -0.922593 1.742782 3 9 0 -6.929467 -0.949147 -1.488823 4 8 0 -0.781924 0.296182 -1.225485 5 7 0 -2.162971 1.985911 0.796604 6 7 0 1.557651 -1.052114 0.242965 7 7 0 -1.952314 2.722406 -0.314877 8 7 0 -3.770021 3.465081 0.788667 9 7 0 8.637566 0.813681 -1.740352 10 6 0 -1.499930 -0.193387 -0.121936 11 6 0 -0.867507 -1.557387 0.270765 12 6 0 -1.362016 0.809636 1.042966 13 6 0 -2.968106 -0.399163 -0.485151 14 6 0 -0.773076 -2.484138 -0.937954 15 6 0 0.486265 -1.378405 0.890781 16 6 0 -3.928670 -0.756614 0.453163 17 6 0 -3.409642 -0.235970 -1.795241 18 6 0 2.649082 -0.943729 1.072460 19 6 0 -5.261913 -0.947341 0.151706 20 6 0 -4.738700 -0.418091 -2.151156 21 6 0 -3.256421 2.432406 1.429534 22 6 0 2.388546 -1.197885 2.391559 23 6 0 -5.642524 -0.770703 -1.166592 24 6 0 3.943395 -0.573155 0.490919 25 6 0 -2.940970 3.596736 -0.270616 26 6 0 5.117474 -0.564201 1.250494 27 6 0 4.009616 -0.218106 -0.859917 28 6 0 6.324769 -0.207217 0.682291 29 6 0 5.212694 0.139680 -1.438551 30 6 0 6.379303 0.147857 -0.669338 31 6 0 7.625304 0.515415 -1.260765 32 1 0 -1.527375 -1.994834 1.021252 33 1 0 -0.315935 1.101869 1.117542 34 1 0 -1.683437 0.381062 1.987346 35 1 0 -0.090132 -2.060870 -1.669900 36 1 0 -1.751062 -2.613702 -1.398584 37 1 0 -0.399888 -3.460439 -0.633891 38 1 0 -1.005497 1.237557 -1.313763 39 1 0 -2.679805 0.034332 -2.543593 40 1 0 -5.973246 -1.219441 0.915809 41 1 0 -5.075232 -0.290672 -3.168998 42 1 0 -3.627216 1.983662 2.335876 43 1 0 3.062513 -1.175380 3.230308 44 1 0 -3.059321 4.354102 -1.027022 45 1 0 5.093026 -0.845617 2.293878 46 1 0 3.100962 -0.226703 -1.443277 47 1 0 7.228195 -0.204218 1.274664 48 1 0 5.256843 0.414186 -2.482587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531196 4.239820 6.277935 0.000000 5 N 4.945543 3.359676 6.046257 2.975116 0.000000 6 N 2.557851 5.327962 8.662613 3.073738 4.835199 7 N 5.860521 4.481391 6.295276 2.843516 1.349886 8 N 7.010920 4.495445 5.886805 4.798692 2.184174 9 N 9.332349 12.796953 15.668547 9.447735 11.156249 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549319 2.879533 6.363944 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953266 4.165806 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799991 2.981800 4.283217 16 C 5.204053 1.353378 3.579548 3.718635 3.279800 17 C 6.195072 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238450 9.915079 4.311581 5.640456 19 C 6.511875 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125909 4.593789 21 C 5.787715 3.382636 5.782990 4.211379 1.339997 22 C 1.711771 5.983412 10.096762 5.036579 5.778992 23 C 7.455131 3.585072 1.338618 4.976660 4.853901 24 C 3.973641 7.608445 11.058023 5.102003 6.627969 25 C 6.977609 4.985273 6.169050 4.057943 2.083026 26 C 4.699343 8.692045 12.360454 6.455512 7.727482 27 C 4.960116 8.029119 10.981506 4.832907 6.760369 28 C 6.069808 9.960470 13.451355 7.375507 8.767246 29 C 6.275436 9.385652 12.190987 6.000445 7.924956 30 C 6.751812 10.277115 13.379026 7.184322 8.859903 31 C 8.175441 11.663981 14.630048 8.410160 10.109672 32 H 2.791835 2.402984 6.047854 3.294280 4.037423 33 H 3.250086 3.869024 7.398554 2.521121 2.072697 34 H 3.180973 2.292465 6.432265 3.337996 2.055081 35 H 4.379222 4.993497 6.931465 2.496353 5.172692 36 H 4.822955 3.996972 5.440108 3.071908 5.113215 37 H 3.908825 4.693901 7.047900 3.822059 5.900636 38 H 5.136277 4.527647 6.317099 0.971578 2.520601 39 H 6.388343 4.477896 4.487694 2.325495 3.902908 40 H 6.928412 2.574598 2.601859 5.816535 4.980631 41 H 8.294219 5.180873 2.587424 4.749119 5.421263 42 H 5.646098 2.967078 5.842478 4.860716 2.124471 43 H 2.444568 6.785610 11.052649 6.066241 6.574371 44 H 7.932415 5.979904 6.581469 4.657535 3.120478 45 H 4.431104 8.664129 12.603964 6.942958 7.931512 46 H 4.882446 7.410351 10.056515 3.923983 6.133655 47 H 6.770411 10.815452 14.444071 8.406139 9.655010 48 H 7.094787 9.861939 12.302536 6.169355 8.262993 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006207 2.252428 0.000000 9 N 7.585508 10.854529 12.937313 0.000000 10 C 3.196775 2.956980 4.400784 10.315149 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553921 12 C 3.553951 2.418860 3.593681 10.379717 1.543397 13 C 4.630224 3.287099 4.147054 11.736190 1.526371 14 C 2.979522 5.374657 6.881577 10.003981 2.538058 15 C 1.293832 4.921071 6.448702 8.841483 2.524844 16 C 5.498293 4.074242 4.237976 12.852534 2.558660 17 C 5.430872 3.614868 4.528160 12.092973 2.539440 18 C 1.375147 6.044675 7.792498 6.845608 4.382225 19 C 6.820979 4.963687 4.701163 14.137772 3.846536 20 C 6.765933 4.582422 4.965876 13.439142 3.828558 21 C 6.060126 2.197218 1.319437 12.415128 3.519533 22 C 2.308266 6.444885 7.889262 7.756890 4.737818 23 C 7.342246 5.152173 5.027045 14.379167 4.311112 24 C 2.445947 6.802163 8.711647 5.379324 5.490866 25 C 6.489466 1.320549 1.351569 11.998668 4.057553 26 C 3.731690 7.951986 9.769133 4.820246 6.768391 27 C 2.814968 6.669955 8.763929 4.822622 5.558806 28 C 4.861303 8.836693 10.742526 3.501494 7.865932 29 C 4.196094 7.698732 9.834021 3.503585 6.848630 30 C 5.051787 8.727531 10.776759 2.586531 7.905594 31 C 6.444747 9.874021 11.947976 1.159155 9.223298 32 H 3.318409 4.921196 5.907134 10.901387 2.133739 33 H 2.985776 2.712140 4.198051 9.402968 2.148451 34 H 3.949876 3.294604 3.911756 10.982077 2.193796 35 H 2.718793 5.308818 7.079708 9.189164 2.805568 36 H 4.010090 5.448760 6.768447 10.944741 2.747876 37 H 3.225037 6.382740 7.832260 10.058227 3.485085 38 H 3.773026 2.024603 4.126096 9.661797 1.926789 39 H 5.186647 3.566814 4.905361 11.372576 2.703402 40 H 7.562747 5.763735 5.178331 14.988817 4.705343 41 H 7.497762 5.193964 5.610024 13.831177 4.698599 42 H 6.362316 3.221417 2.146823 12.977264 3.912254 43 H 3.347241 7.273896 8.612723 7.729491 5.746107 44 H 7.221944 2.096436 2.142937 12.241756 4.891885 45 H 4.092403 8.317044 9.970024 5.620680 7.051854 46 H 2.430333 5.958702 8.113029 5.641334 4.786988 47 H 5.825667 9.765938 11.604340 3.480340 8.839162 48 H 4.823141 7.873932 10.074390 3.484222 7.183022 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857113 4.479931 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658645 4.377678 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442875 4.868137 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792505 2.524201 3.430295 5.995366 5.368448 22 C 3.902421 4.462685 6.132465 4.768223 2.429732 23 C 5.048332 5.069750 2.784765 5.167171 6.493392 24 C 4.915481 5.510377 6.982251 5.285700 3.572124 25 C 5.581875 3.462156 4.001745 6.490156 6.151976 26 C 6.145428 6.626786 8.271415 6.570696 4.715975 27 C 5.182513 5.790651 6.990124 5.292932 4.101858 28 C 7.329471 7.762135 9.367886 7.628169 5.958463 29 C 6.539927 7.059291 8.253776 6.554728 5.483567 30 C 7.503859 7.956001 9.365213 7.626013 6.284214 31 C 8.875243 9.282546 10.661068 8.923806 7.692957 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714770 1.085744 2.893504 4.194700 3.000965 35 H 2.150346 4.149353 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421651 2.686500 3.747835 3.732107 39 H 3.706563 3.898855 2.123257 3.543499 4.880036 40 H 5.157409 5.039520 3.415613 5.663715 6.461515 41 H 5.580456 5.721826 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751063 6.230996 5.505681 43 H 4.934560 5.319888 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784921 7.210852 7.007909 45 H 6.334632 6.780281 8.538394 6.894972 4.845080 46 H 4.522986 5.212827 6.146652 4.512153 3.689293 47 H 8.269176 8.652937 10.348889 8.608952 6.854175 48 H 6.998265 7.509674 8.503004 6.866301 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188422 6.811810 4.132497 4.810803 22 C 6.622637 7.216200 1.368392 7.975540 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707617 1.466548 9.219152 9.076529 25 C 4.522285 4.151357 7.325869 5.119938 4.784046 26 C 9.083253 9.060681 2.503737 10.444415 10.427691 27 C 8.064152 7.478003 2.472177 9.355020 8.845356 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377978 8.637883 3.748474 10.650255 9.992456 30 C 10.408284 9.860954 4.259105 11.721411 11.230587 31 C 11.749465 11.073404 5.686460 13.046650 12.431123 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602475 5.440110 5.705744 34 H 2.947727 4.203388 4.621992 4.235530 5.205812 35 H 4.576336 3.790133 4.033836 5.595132 4.953737 36 H 3.408772 2.926061 5.315650 4.184045 3.783260 37 H 4.576534 4.561200 4.306005 5.529205 5.512102 38 H 3.955210 2.860597 4.879345 5.003844 4.168837 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338352 4.694702 7.039727 4.004199 5.209344 43 H 7.534225 8.247873 2.209275 8.878393 9.507501 44 H 5.391302 4.667081 8.066021 5.860556 5.182453 45 H 9.207994 9.454519 2.733927 10.574688 10.798331 46 H 7.300206 6.520117 2.654666 8.544060 7.873882 47 H 11.200699 11.071987 4.642849 12.562487 12.449441 48 H 9.714065 8.717976 4.613319 10.928745 10.035607 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763745 8.794374 0.000000 24 C 7.858228 2.533826 9.730170 0.000000 25 C 2.084630 7.647176 5.213031 8.084702 0.000000 26 C 8.895720 3.025001 11.030073 1.398391 9.195961 27 C 8.066108 3.762968 9.672808 1.398285 7.950531 28 C 9.966202 4.404188 12.122375 2.416914 10.061412 29 C 9.230841 4.943140 10.896721 2.417045 8.932948 30 C 10.122826 5.206367 12.067118 2.792795 9.945915 31 C 11.372094 6.610484 13.330350 4.220170 11.050841 32 H 4.770404 4.224607 4.818673 5.677301 5.910400 33 H 3.242549 3.771764 6.090677 4.619552 3.878421 34 H 2.644512 4.386059 5.191171 5.900091 4.125571 35 H 6.310421 4.835705 5.722491 4.811629 6.487972 36 H 5.977254 5.788443 4.312070 6.337262 6.423218 37 H 6.866085 4.695515 5.916391 5.335326 7.509512 38 H 3.744330 5.583933 5.055372 5.570196 3.224893 39 H 4.676428 7.180687 3.364805 7.310546 4.233834 40 H 4.580506 8.491047 2.155722 9.946758 5.813592 41 H 5.645328 9.351514 2.135856 9.737064 5.297889 42 H 1.077179 6.805493 4.890325 8.200935 3.141137 43 H 7.495855 1.076215 9.760849 2.939877 8.430383 44 H 3.125130 8.496500 5.740736 8.695978 1.076922 45 H 9.011426 2.729075 11.279739 2.155586 9.531853 46 H 7.465937 4.019539 8.764761 2.137951 7.245603 47 H 10.812167 5.065277 13.112439 3.397100 10.965723 48 H 9.584027 5.880748 11.042283 3.397311 9.067832 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427377 32 H 6.800977 6.111777 8.060188 7.485674 8.364495 33 H 5.684664 4.935896 6.782485 6.166455 6.994948 34 H 6.905713 6.393494 8.135146 7.704004 8.492358 35 H 6.155314 4.567251 7.079533 5.745948 6.908921 36 H 7.641653 6.262144 8.679876 7.488432 8.617473 37 H 6.510022 5.477913 7.585301 6.716354 7.679745 38 H 6.878410 5.241783 7.733330 6.315600 7.492529 39 H 8.692002 6.902669 9.568021 7.970180 9.251657 40 H 11.115099 10.188886 12.341811 11.511537 12.528674 41 H 11.112965 9.373984 12.033263 10.441316 11.732305 42 H 9.172746 8.566334 10.323580 9.787267 10.608106 43 H 2.918229 4.306195 4.251122 5.305742 5.287654 44 H 9.810034 8.420385 10.573009 9.292844 10.339635 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310449 3.326624 0.000000 34 H 9.860068 2.569548 1.773748 0.000000 35 H 8.144483 3.051610 4.221817 4.677297 0.000000 36 H 9.885677 2.507716 4.711258 4.520809 1.771418 37 H 8.977978 2.481677 4.887660 4.824470 1.768631 38 H 8.661121 4.021567 2.530840 3.477141 3.441562 39 H 10.395786 4.260719 4.486806 4.652137 3.443779 40 H 13.880482 4.514214 6.118361 4.702368 6.481121 41 H 12.868362 5.748883 6.554732 6.208332 5.498374 42 H 11.904234 4.686790 3.636822 2.543241 6.701898 43 H 6.621751 5.159313 4.589505 5.146991 5.893666 44 H 11.355675 6.844799 4.764697 5.173443 7.097974 45 H 4.571688 6.838859 5.867992 6.893415 6.637282 46 H 4.588434 5.533687 4.471922 5.918532 3.687629 47 H 2.665328 8.940388 7.657967 8.959223 8.104045 48 H 2.666965 8.006615 6.670060 8.255234 5.947815 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030791 4.588944 2.400737 0.000000 40 H 5.012706 6.203706 5.973806 4.938234 0.000000 41 H 4.425036 6.191368 4.726534 2.496964 4.284237 42 H 6.213043 6.990951 4.555211 5.339166 4.216671 43 H 6.831246 5.669369 6.558929 8.232591 9.327583 44 H 7.099289 8.264029 3.743430 4.593956 6.582547 45 H 7.975083 6.751388 7.385572 9.197410 11.158011 46 H 5.407577 4.834056 4.361632 5.890340 9.428259 47 H 9.673620 8.510770 8.750563 10.620945 13.245283 48 H 7.710635 7.101337 6.423472 7.945967 11.846212 41 42 43 44 45 41 H 0.000000 42 H 6.129681 0.000000 43 H 10.390223 7.451982 0.000000 44 H 5.497807 4.153381 9.283150 0.000000 45 H 11.556144 9.167836 2.260227 10.223807 0.000000 46 H 8.356575 8.027209 4.769052 7.688051 4.279919 47 H 13.081588 11.124430 4.703254 11.485166 2.451354 48 H 10.378813 10.227773 6.322892 9.316662 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463105635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064786360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3430 3200. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000003464 -0.000002161 2 9 0.000000233 -0.000003809 -0.000001383 3 9 0.000000556 -0.000000402 -0.000001489 4 8 0.000000008 0.000001419 0.000000522 5 7 -0.000000583 -0.000001921 0.000002891 6 7 0.000000435 0.000000258 -0.000001359 7 7 -0.000001025 -0.000000261 0.000003958 8 7 -0.000001059 -0.000002411 0.000005062 9 7 -0.000000217 0.000005696 0.000001761 10 6 0.000000030 -0.000000381 -0.000000299 11 6 0.000000474 -0.000000665 -0.000002116 12 6 -0.000000378 -0.000001914 0.000001332 13 6 0.000000191 -0.000000342 -0.000000655 14 6 0.000000925 0.000001000 -0.000003497 15 6 0.000000396 -0.000001157 -0.000001639 16 6 0.000000041 -0.000002166 -0.000001013 17 6 0.000000126 0.000001280 -0.000000398 18 6 0.000000086 -0.000000612 -0.000001080 19 6 0.000000526 -0.000002125 -0.000001357 20 6 0.000000229 0.000001317 -0.000000618 21 6 -0.000001290 -0.000003366 0.000003479 22 6 0.000000354 -0.000002555 -0.000001369 23 6 0.000000057 -0.000000380 -0.000001545 24 6 0.000000277 0.000000769 -0.000000371 25 6 -0.000001614 -0.000000754 0.000005060 26 6 0.000000093 0.000000049 -0.000000345 27 6 0.000000054 0.000002758 -0.000000090 28 6 -0.000000021 0.000001304 0.000000332 29 6 -0.000000109 0.000003971 0.000000628 30 6 0.000000009 0.000003344 0.000000617 31 6 -0.000000181 0.000004578 0.000001332 32 1 0.000000586 -0.000002010 -0.000002780 33 1 -0.000000513 -0.000001715 0.000001732 34 1 -0.000000302 -0.000003535 0.000000592 35 1 0.000000821 0.000002378 -0.000002811 36 1 0.000001021 0.000001376 -0.000003650 37 1 0.000001264 0.000000778 -0.000004816 38 1 -0.000000482 0.000001534 0.000001852 39 1 0.000000084 0.000002653 0.000000101 40 1 0.000000304 -0.000003505 -0.000001927 41 1 0.000000232 0.000002672 -0.000000531 42 1 -0.000000877 -0.000004638 0.000002795 43 1 0.000000225 -0.000003495 -0.000001390 44 1 -0.000001541 0.000000343 0.000006203 45 1 0.000000135 -0.000001432 -0.000000832 46 1 0.000000119 0.000003204 0.000000027 47 1 -0.000000007 0.000000829 0.000000239 48 1 -0.000000054 0.000005505 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.55D-11 DEPred=-1.92D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.25578543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79568 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96349 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97348 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00003 0.00003 -3.03715 D90 0.10461 0.00000 0.00000 0.00003 0.00003 0.10465 D91 0.10998 0.00000 0.00000 0.00004 0.00004 0.11001 D92 -3.03142 0.00000 0.00000 0.00004 0.00004 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.660108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589758 2.604815 2 9 0 -3.553206 -0.922557 1.742791 3 9 0 -6.929478 -0.949131 -1.488793 4 8 0 -0.781924 0.296152 -1.225509 5 7 0 -2.162944 1.985911 0.796579 6 7 0 1.557644 -1.052124 0.242966 7 7 0 -1.952307 2.722386 -0.314919 8 7 0 -3.769975 3.465101 0.788659 9 7 0 8.637545 0.813752 -1.740325 10 6 0 -1.499926 -0.193400 -0.121950 11 6 0 -0.867513 -1.557401 0.270763 12 6 0 -1.361994 0.809633 1.042942 13 6 0 -2.968106 -0.399167 -0.485152 14 6 0 -0.773085 -2.484162 -0.937949 15 6 0 0.486259 -1.378424 0.890780 16 6 0 -3.928668 -0.756594 0.453173 17 6 0 -3.409647 -0.235994 -1.795243 18 6 0 2.649075 -0.943746 1.072462 19 6 0 -5.261914 -0.947313 0.151726 20 6 0 -4.738709 -0.418108 -2.151148 21 6 0 -3.256373 2.432429 1.429529 22 6 0 2.388541 -1.197917 2.391558 23 6 0 -5.642531 -0.770694 -1.166573 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940951 3.596727 -0.270648 26 6 0 5.117471 -0.564244 1.250491 27 6 0 4.009596 -0.218050 -0.859896 28 6 0 6.324763 -0.207242 0.682293 29 6 0 5.212672 0.139754 -1.438525 30 6 0 6.379287 0.147892 -0.669322 31 6 0 7.625285 0.515470 -1.260743 32 1 0 -1.527386 -1.994838 1.021251 33 1 0 -0.315910 1.101858 1.117505 34 1 0 -1.683409 0.381069 1.987329 35 1 0 -0.090135 -2.060905 -1.669896 36 1 0 -1.751071 -2.613721 -1.398582 37 1 0 -0.399907 -3.460463 -0.633878 38 1 0 -1.005499 1.237525 -1.313801 39 1 0 -2.679812 0.034288 -2.543603 40 1 0 -5.973247 -1.219392 0.915837 41 1 0 -5.075245 -0.290705 -3.168991 42 1 0 -3.627150 1.983706 2.335888 43 1 0 3.062508 -1.175416 3.230307 44 1 0 -3.059311 4.354083 -1.027065 45 1 0 5.093031 -0.845709 2.293862 46 1 0 3.100936 -0.226618 -1.443247 47 1 0 7.228195 -0.204275 1.274658 48 1 0 5.256813 0.414305 -2.482549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531214 4.239819 6.277935 0.000000 5 N 4.945560 3.359663 6.046259 2.975120 0.000000 6 N 2.557852 5.327951 8.662611 3.073735 4.835175 7 N 5.860548 4.481369 6.295256 2.843515 1.349886 8 N 7.010931 4.495432 5.886824 4.798704 2.184174 9 N 9.332348 12.796924 15.668542 9.447715 11.156182 10 C 3.792636 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383656 3.809158 12 C 3.549335 2.879528 6.363946 2.397085 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953257 4.165820 6.368745 2.795159 4.992179 15 C 1.744967 4.153434 7.799988 2.981807 4.283212 16 C 5.204050 1.353377 3.579548 3.718635 3.279794 17 C 6.195074 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238435 9.915075 4.311585 5.640436 19 C 6.511869 2.334905 2.339247 4.849051 4.315467 20 C 7.345989 4.101543 2.349503 4.125910 4.593797 21 C 5.787722 3.382629 5.783014 4.211390 1.339997 22 C 1.711771 5.983400 10.096756 5.036592 5.778991 23 C 7.455127 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608426 11.058020 5.101999 6.627934 25 C 6.977631 4.985251 6.169039 4.057950 2.083026 26 C 4.699344 8.692031 12.360453 6.455518 7.727469 27 C 4.960115 8.029090 10.981499 4.832881 6.760296 28 C 6.069808 9.960452 13.451353 7.375507 8.767220 29 C 6.275435 9.385622 12.190980 6.000417 7.924878 30 C 6.751811 10.277090 13.379021 7.184307 8.859847 31 C 8.175440 11.663953 14.630044 8.410142 10.109609 32 H 2.791834 2.402988 6.047844 3.294280 4.037422 33 H 3.250115 3.869022 7.398555 2.521120 2.072698 34 H 3.180978 2.292462 6.432270 3.337995 2.055081 35 H 4.379213 4.993509 6.931482 2.496351 5.172693 36 H 4.822948 3.996993 5.440119 3.071899 5.113217 37 H 3.908808 4.693913 7.047905 3.822058 5.900636 38 H 5.136305 4.527640 6.317089 0.971578 2.520608 39 H 6.388348 4.477896 4.487694 2.325495 3.902922 40 H 6.928404 2.574599 2.601858 5.816535 4.980623 41 H 8.294218 5.180873 2.587425 4.749119 5.421275 42 H 5.646094 2.967086 5.842524 4.860730 2.124471 43 H 2.444569 6.785597 11.052642 6.066256 6.574373 44 H 7.932440 5.979880 6.581448 4.657539 3.120478 45 H 4.431104 8.664121 12.603963 6.942975 7.931525 46 H 4.882443 7.410316 10.056506 3.923939 6.133559 47 H 6.770412 10.815438 14.444071 8.406145 9.654997 48 H 7.094786 9.861904 12.302528 6.169315 8.262894 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006185 2.252427 0.000000 9 N 7.585507 10.854474 12.937231 0.000000 10 C 3.196765 2.956974 4.400791 10.315125 0.000000 11 C 2.477391 4.453805 5.823919 10.000648 1.553920 12 C 3.553925 2.418860 3.593682 10.379661 1.543397 13 C 4.630218 3.287084 4.147067 11.736173 1.526371 14 C 2.979530 5.374651 6.881588 10.003999 2.538059 15 C 1.293832 4.921073 6.448697 8.841482 2.524844 16 C 5.498286 4.074221 4.237977 12.852514 2.558660 17 C 5.430870 3.614860 4.528189 12.092965 2.539440 18 C 1.375147 6.044672 7.792475 6.845608 4.382219 19 C 6.820974 4.963663 4.701167 14.137756 3.846536 20 C 6.765932 4.582410 4.965907 13.439138 3.828558 21 C 6.060099 2.197218 1.319437 12.415046 3.519542 22 C 2.308266 6.444902 7.889255 7.756889 4.737822 23 C 7.342243 5.152153 5.027064 14.379159 4.311112 24 C 2.445947 6.802145 8.711608 5.379323 5.490854 25 C 6.489451 1.320549 1.351569 11.998603 4.057552 26 C 3.731689 7.951994 9.769115 4.820246 6.768388 27 C 2.814969 6.669891 8.763850 4.822621 5.558777 28 C 4.861302 8.836687 10.742493 3.501494 7.865924 29 C 4.196095 7.698662 9.833932 3.503585 6.848601 30 C 5.051786 8.727489 10.776693 2.586531 7.905574 31 C 6.444746 9.873972 11.947900 1.159155 9.223276 32 H 3.318411 4.921190 5.907135 10.901389 2.133739 33 H 2.985743 2.712147 4.198049 9.402901 2.148450 34 H 3.949844 3.294604 3.911754 10.982017 2.193796 35 H 2.718798 5.308815 7.079722 9.189179 2.805570 36 H 4.010095 5.448748 6.768462 10.944756 2.747875 37 H 3.225053 6.382735 7.832268 10.058264 3.485085 38 H 3.773025 2.024604 4.126107 9.661770 1.926788 39 H 5.186646 3.566814 4.905396 11.372572 2.703401 40 H 7.562741 5.763709 5.178327 14.988799 4.705344 41 H 7.497762 5.193957 5.610063 13.831179 4.698599 42 H 6.362285 3.221417 2.146823 12.977174 3.912268 43 H 3.347241 7.273917 8.612716 7.729489 5.746111 44 H 7.221933 2.096436 2.142938 12.241696 4.891882 45 H 4.092400 8.317080 9.970035 5.620681 7.051860 46 H 2.430335 5.958608 8.112929 5.641334 4.786947 47 H 5.825666 9.765947 11.604321 3.480340 8.839159 48 H 4.823142 7.873834 10.074277 3.484221 7.182984 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857125 4.479928 17 C 3.532271 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377656 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868149 5.811501 20 C 4.706358 4.807470 2.431242 4.633207 6.121750 21 C 4.792509 2.524201 3.430313 5.995377 5.368440 22 C 3.902421 4.462682 6.132465 4.768220 2.429732 23 C 5.048331 5.069753 2.784766 5.167180 6.493389 24 C 4.915481 5.510343 6.982243 5.285709 3.572123 25 C 5.581874 3.462156 4.001740 6.490158 6.151977 26 C 6.145426 6.626770 8.271413 6.570693 4.715974 27 C 5.182513 5.790588 6.990104 5.292957 4.101858 28 C 7.329469 7.762109 9.367880 7.628171 5.958462 29 C 6.539927 7.059224 8.253755 6.554754 5.483567 30 C 7.503859 7.955952 9.365199 7.626028 6.284213 31 C 8.875242 9.282493 10.661052 8.923822 7.692956 32 H 1.090878 2.809427 2.625088 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714766 1.085744 2.893506 4.194698 3.000949 35 H 2.150346 4.149350 3.528130 1.086882 2.712023 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747830 3.732118 39 H 3.706556 3.898861 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663731 6.461512 41 H 5.580451 5.721832 3.413911 5.319529 6.971026 42 H 4.941637 2.860260 3.751093 6.231015 5.505669 43 H 4.934560 5.319888 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784911 7.210850 7.007912 45 H 6.334629 6.780287 8.538398 6.894958 4.845077 46 H 4.522986 5.212744 6.146624 4.512192 3.689293 47 H 8.269175 8.652921 10.348887 8.608949 6.854174 48 H 6.998266 7.509593 8.502977 6.866337 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402223 4.188452 6.811781 4.132510 4.810835 22 C 6.622630 7.216203 1.368392 7.975532 8.487755 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874281 7.707616 1.466548 9.219143 9.076528 25 C 4.522269 4.151363 7.325860 5.119919 4.784048 26 C 9.083246 9.060684 2.503737 10.444408 10.427694 27 C 8.064132 7.477992 2.472177 9.355004 8.845349 28 C 10.270693 10.044787 3.768999 11.622405 11.422490 29 C 9.377956 8.637871 3.748474 10.650237 9.992449 30 C 10.408267 9.860948 4.259104 11.721397 11.230584 31 C 11.749446 11.073397 5.686460 13.046635 12.431120 32 H 2.760817 3.816946 4.306999 3.974931 4.781505 33 H 4.116698 4.454791 3.602452 5.440109 5.705747 34 H 2.947728 4.203393 4.621961 4.235533 5.205818 35 H 4.576350 3.790141 4.033837 5.595149 4.953749 36 H 3.408790 2.926056 5.315652 4.184064 3.783260 37 H 4.576543 4.561196 4.306014 5.529214 5.512099 38 H 3.955202 2.860590 4.879354 5.003834 4.168829 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628148 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338379 4.694744 7.039688 4.004234 5.209393 43 H 7.534217 8.247876 2.209274 8.878384 9.507501 44 H 5.391280 4.667080 8.066019 5.860529 5.182446 45 H 9.207992 9.454526 2.733926 10.574684 10.798337 46 H 7.300180 6.520099 2.654665 8.544039 7.873871 47 H 11.200692 11.071991 4.642849 12.562480 12.449445 48 H 9.714038 8.717959 4.613319 10.928725 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780116 0.000000 23 C 4.763770 8.794370 0.000000 24 C 7.858184 2.533826 9.730166 0.000000 25 C 2.084631 7.647186 5.213021 8.084678 0.000000 26 C 8.895694 3.025002 11.030072 1.398391 9.195962 27 C 8.066029 3.762966 9.672798 1.398286 7.950462 28 C 9.966162 4.404188 12.122373 2.416914 10.061398 29 C 9.230753 4.943138 10.896711 2.417045 8.932870 30 C 10.122758 5.206366 12.067111 2.792794 9.945866 31 C 11.372017 6.610483 13.330343 4.220170 11.050782 32 H 4.770407 4.224608 4.818664 5.677303 5.910395 33 H 3.242545 3.771768 6.090678 4.619511 3.878425 34 H 2.644510 4.386043 5.191176 5.900050 4.125571 35 H 6.310432 4.835700 5.722506 4.811635 6.487977 36 H 5.977272 5.788441 4.312081 6.337269 6.423217 37 H 6.866093 4.695511 5.916395 5.335346 7.509513 38 H 3.744341 5.583956 5.055363 5.570194 3.224900 39 H 4.676461 7.180693 3.364805 7.310548 4.233850 40 H 4.580512 8.491037 2.155721 9.946747 5.813568 41 H 5.645365 9.351516 2.135856 9.737067 5.297898 42 H 1.077179 6.805466 4.890370 8.200881 3.141137 43 H 7.495840 1.076215 9.760844 2.939876 8.430396 44 H 3.125130 8.496516 5.740717 8.695962 1.076922 45 H 9.011426 2.729077 11.279740 2.155585 9.531884 46 H 7.465839 4.019535 8.764747 2.137951 7.245506 47 H 10.812140 5.065279 13.112439 3.397099 10.965725 48 H 9.583920 5.880746 11.042270 3.397311 9.067726 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111780 8.060189 7.485677 8.364497 33 H 5.684648 4.935816 6.782455 6.166373 6.994889 34 H 6.905687 6.393429 8.135112 7.703936 8.492304 35 H 6.155308 4.567276 7.079533 5.745972 6.908933 36 H 7.641650 6.262164 8.679877 7.488453 8.617485 37 H 6.510023 5.477960 7.585311 6.716402 7.679776 38 H 6.878425 5.241746 7.733335 6.315560 7.492511 39 H 8.692009 6.902661 9.568026 7.970171 9.251655 40 H 11.115091 10.188870 12.341801 11.511519 12.528659 41 H 11.112971 9.373982 12.033268 10.441314 11.732307 42 H 9.172706 8.566251 10.323527 9.787175 10.608029 43 H 2.918231 4.306191 4.251123 5.305739 5.287652 44 H 9.810045 8.420321 10.573005 9.292770 10.339592 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310385 3.326630 0.000000 34 H 9.860011 2.569549 1.773748 0.000000 35 H 8.144496 3.051610 4.221807 4.677291 0.000000 36 H 9.885690 2.507717 4.711254 4.520812 1.771418 37 H 8.978012 2.481677 4.887656 4.824466 1.768631 38 H 8.661097 4.021567 2.530847 3.477145 3.441560 39 H 10.395783 4.260707 4.486809 4.652142 3.443781 40 H 13.880465 4.514211 6.118360 4.702370 6.481139 41 H 12.868364 5.748869 6.554735 6.208339 5.498383 42 H 11.904149 4.686800 3.636815 2.543240 6.701915 43 H 6.621749 5.159313 4.589512 5.146977 5.893661 44 H 11.355622 6.844792 4.764703 5.173443 7.097979 45 H 4.571688 6.838856 5.868004 6.893409 6.637265 46 H 4.588435 5.533690 4.471817 5.918454 3.687671 47 H 2.665327 8.940388 7.657951 8.959197 8.104038 48 H 2.666965 8.006619 6.669960 8.255156 5.947851 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923667 4.785408 0.000000 39 H 3.030774 4.588933 2.400733 0.000000 40 H 5.012730 6.203719 5.973797 4.938234 0.000000 41 H 4.425030 6.191362 4.726526 2.496964 4.284237 42 H 6.213073 6.990965 4.555225 5.339206 4.216700 43 H 6.831243 5.669364 6.558954 8.232598 9.327571 44 H 7.099282 8.264028 3.743434 4.593967 6.582516 45 H 7.975070 6.751368 7.385605 9.197421 11.158006 46 H 5.407608 4.834123 4.361568 5.890323 9.428239 47 H 9.673617 8.510771 8.750578 10.620953 13.245274 48 H 7.710666 7.101401 6.423411 7.945953 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.390224 7.451951 0.000000 44 H 5.497807 4.153381 9.283170 0.000000 45 H 11.556151 9.167819 2.260234 10.223848 0.000000 46 H 8.356569 8.027113 4.769047 7.687956 4.279918 47 H 13.081595 11.124387 4.703257 11.485179 2.451355 48 H 10.378809 10.227666 6.322888 9.316556 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472666243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074346997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 3098 2855. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003435 -0.000002026 2 9 0.000000199 -0.000003808 -0.000001316 3 9 0.000000271 -0.000000419 -0.000001641 4 8 -0.000000121 0.000001513 0.000000533 5 7 -0.000001054 -0.000002005 0.000002976 6 7 0.000000227 0.000000208 -0.000001226 7 7 -0.000000966 -0.000000264 0.000003907 8 7 -0.000001577 -0.000002688 0.000004831 9 7 -0.000000293 0.000005630 0.000001807 10 6 0.000000036 -0.000000380 -0.000000053 11 6 0.000000549 -0.000000747 -0.000002166 12 6 -0.000000396 -0.000002094 0.000001182 13 6 0.000000095 -0.000000439 -0.000000477 14 6 0.000000933 0.000001125 -0.000003419 15 6 0.000000443 -0.000001054 -0.000001915 16 6 0.000000259 -0.000002027 -0.000001290 17 6 0.000000156 0.000001350 -0.000000348 18 6 0.000000349 -0.000000532 -0.000001062 19 6 0.000000144 -0.000002170 -0.000001618 20 6 0.000000181 0.000001347 -0.000000753 21 6 -0.000000783 -0.000003137 0.000003441 22 6 0.000000200 -0.000002576 -0.000001414 23 6 0.000000518 -0.000000436 -0.000000942 24 6 0.000000079 0.000000730 -0.000000546 25 6 -0.000001168 -0.000000583 0.000005227 26 6 0.000000128 0.000000127 -0.000000389 27 6 0.000000106 0.000002660 0.000000138 28 6 0.000000014 0.000001393 0.000000042 29 6 0.000000105 0.000003976 0.000000671 30 6 -0.000000098 0.000003283 0.000000757 31 6 -0.000000159 0.000004629 0.000001276 32 1 0.000000676 -0.000002050 -0.000002774 33 1 -0.000000484 -0.000001727 0.000001704 34 1 -0.000000256 -0.000003398 0.000000581 35 1 0.000000782 0.000002334 -0.000002787 36 1 0.000000971 0.000001343 -0.000003720 37 1 0.000001267 0.000000741 -0.000004838 38 1 -0.000000392 0.000001514 0.000001897 39 1 0.000000098 0.000002678 0.000000014 40 1 0.000000421 -0.000003510 -0.000001915 41 1 0.000000237 0.000002687 -0.000000550 42 1 -0.000000894 -0.000004712 0.000002777 43 1 0.000000224 -0.000003519 -0.000001359 44 1 -0.000001617 0.000000356 0.000006251 45 1 0.000000155 -0.000001411 -0.000000743 46 1 0.000000113 0.000003205 -0.000000028 47 1 -0.000000053 0.000000827 0.000000259 48 1 -0.000000071 0.000005471 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000042 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.82D-12 DEPred=-1.66D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.83683306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94663 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97348 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03718 D90 0.10465 -0.00000 0.00000 -0.00004 -0.00004 0.10461 D91 0.11001 -0.00000 0.00000 -0.00004 -0.00004 0.10997 D92 -3.03138 -0.00000 0.00000 -0.00004 -0.00004 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.161152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589713 2.604820 2 9 0 -3.553217 -0.922597 1.742780 3 9 0 -6.929465 -0.949150 -1.488829 4 8 0 -0.781924 0.296188 -1.225481 5 7 0 -2.162976 1.985911 0.796609 6 7 0 1.557653 -1.052112 0.242965 7 7 0 -1.952317 2.722410 -0.314870 8 7 0 -3.770029 3.465077 0.788670 9 7 0 8.637571 0.813668 -1.740356 10 6 0 -1.499931 -0.193385 -0.121934 11 6 0 -0.867506 -1.557384 0.270766 12 6 0 -1.362019 0.809636 1.042970 13 6 0 -2.968106 -0.399162 -0.485151 14 6 0 -0.773074 -2.484134 -0.937954 15 6 0 0.486266 -1.378402 0.890781 16 6 0 -3.928670 -0.756616 0.453162 17 6 0 -3.409640 -0.235967 -1.795241 18 6 0 2.649083 -0.943726 1.072459 19 6 0 -5.261912 -0.947345 0.151702 20 6 0 -4.738698 -0.418089 -2.151158 21 6 0 -3.256429 2.432401 1.429536 22 6 0 2.388547 -1.197879 2.391559 23 6 0 -5.642523 -0.770705 -1.166596 24 6 0 3.943397 -0.573155 0.490918 25 6 0 -2.940975 3.596736 -0.270610 26 6 0 5.117475 -0.564195 1.250495 27 6 0 4.009619 -0.218115 -0.859921 28 6 0 6.324770 -0.207213 0.682290 29 6 0 5.212698 0.139668 -1.438555 30 6 0 6.379306 0.147851 -0.669341 31 6 0 7.625308 0.515406 -1.260769 32 1 0 -1.527373 -1.994833 1.021252 33 1 0 -0.315939 1.101871 1.117548 34 1 0 -1.683442 0.381061 1.987349 35 1 0 -0.090132 -2.060864 -1.669901 36 1 0 -1.751060 -2.613699 -1.398584 37 1 0 -0.399884 -3.460434 -0.633893 38 1 0 -1.005497 1.237562 -1.313757 39 1 0 -2.679804 0.034338 -2.543592 40 1 0 -5.973246 -1.219447 0.915804 41 1 0 -5.075229 -0.290668 -3.169000 42 1 0 -3.627227 1.983654 2.335875 43 1 0 3.062514 -1.175373 3.230308 44 1 0 -3.059325 4.354105 -1.027014 45 1 0 5.093026 -0.845602 2.293881 46 1 0 3.100966 -0.226717 -1.443281 47 1 0 7.228196 -0.204210 1.274665 48 1 0 5.256848 0.414166 -2.482593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531192 4.239820 6.277936 0.000000 5 N 4.945539 3.359677 6.046257 2.975116 0.000000 6 N 2.557851 5.327964 8.662613 3.073738 4.835202 7 N 5.860516 4.481392 6.295278 2.843516 1.349886 8 N 7.010917 4.495444 5.886801 4.798691 2.184174 9 N 9.332349 12.796959 15.668548 9.447738 11.156261 10 C 3.792623 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549315 2.879533 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824838 14 C 3.953268 4.165804 6.368735 2.795164 4.992177 15 C 1.744968 4.153442 7.799991 2.981798 4.283217 16 C 5.204053 1.353378 3.579548 3.718636 3.279800 17 C 6.195071 3.606891 3.604398 2.740932 3.634363 18 C 2.534874 6.238453 9.915080 4.311581 5.640459 19 C 6.511876 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593788 21 C 5.787713 3.382635 5.782986 4.211378 1.339997 22 C 1.711771 5.983414 10.096763 5.036576 5.778992 23 C 7.455132 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608448 11.058024 5.102003 6.627975 25 C 6.977605 4.985274 6.169051 4.057943 2.083026 26 C 4.699343 8.692047 12.360455 6.455511 7.727484 27 C 4.960116 8.029124 10.981507 4.832911 6.760381 28 C 6.069808 9.960473 13.451356 7.375507 8.767251 29 C 6.275436 9.385657 12.190988 6.000450 7.924970 30 C 6.751812 10.277120 13.379026 7.184324 8.859913 31 C 8.175441 11.663986 14.630049 8.410163 10.109683 32 H 2.791836 2.402984 6.047855 3.294280 4.037422 33 H 3.250081 3.869025 7.398554 2.521122 2.072697 34 H 3.180970 2.292465 6.432265 3.337995 2.055081 35 H 4.379223 4.993495 6.931463 2.496354 5.172692 36 H 4.822956 3.996969 5.440105 3.071910 5.113214 37 H 3.908828 4.693900 7.047899 3.822060 5.900636 38 H 5.136273 4.527647 6.317100 0.971578 2.520601 39 H 6.388342 4.477896 4.487694 2.325495 3.902907 40 H 6.928413 2.574598 2.601859 5.816535 4.980631 41 H 8.294219 5.180873 2.587424 4.749119 5.421262 42 H 5.646097 2.967075 5.842472 4.860715 2.124471 43 H 2.444568 6.785612 11.052650 6.066239 6.574371 44 H 7.932410 5.979906 6.581471 4.657535 3.120478 45 H 4.431103 8.664130 12.603964 6.942956 7.931510 46 H 4.882446 7.410356 10.056516 3.923990 6.133670 47 H 6.770411 10.815455 14.444071 8.406138 9.655013 48 H 7.094788 9.861945 12.302537 6.169362 8.263010 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006210 2.252428 0.000000 9 N 7.585508 10.854539 12.937328 0.000000 10 C 3.196777 2.956981 4.400783 10.315153 0.000000 11 C 2.477391 4.453810 5.823915 10.000649 1.553921 12 C 3.553955 2.418860 3.593681 10.379726 1.543397 13 C 4.630225 3.287101 4.147052 11.736193 1.526371 14 C 2.979521 5.374658 6.881575 10.003978 2.538058 15 C 1.293832 4.921070 6.448702 8.841483 2.524843 16 C 5.498294 4.074244 4.237974 12.852538 2.558660 17 C 5.430872 3.614870 4.528156 12.092975 2.539441 18 C 1.375147 6.044676 7.792501 6.845608 4.382226 19 C 6.820980 4.963689 4.701161 14.137775 3.846536 20 C 6.765933 4.582423 4.965872 13.439142 3.828558 21 C 6.060130 2.197218 1.319437 12.415142 3.519531 22 C 2.308266 6.444883 7.889263 7.756890 4.737818 23 C 7.342246 5.152175 5.027041 14.379169 4.311112 24 C 2.445947 6.802167 8.711653 5.379324 5.490868 25 C 6.489469 1.320549 1.351569 11.998681 4.057552 26 C 3.731691 7.951986 9.769137 4.820246 6.768391 27 C 2.814968 6.669966 8.763942 4.822622 5.558811 28 C 4.861303 8.836695 10.742532 3.501494 7.865934 29 C 4.196094 7.698745 9.834036 3.503585 6.848635 30 C 5.051787 8.727539 10.776770 2.586531 7.905597 31 C 6.444747 9.874031 11.947990 1.159155 9.223302 32 H 3.318409 4.921197 5.907133 10.901387 2.133739 33 H 2.985781 2.712139 4.198052 9.402979 2.148451 34 H 3.949880 3.294604 3.911756 10.982086 2.193796 35 H 2.718792 5.308818 7.079706 9.189161 2.805568 36 H 4.010089 5.448761 6.768444 10.944739 2.747876 37 H 3.225034 6.382741 7.832258 10.058221 3.485085 38 H 3.773027 2.024603 4.126095 9.661802 1.926789 39 H 5.186647 3.566815 4.905357 11.372577 2.703402 40 H 7.562748 5.763737 5.178329 14.988820 4.705343 41 H 7.497761 5.193966 5.610020 13.831177 4.698599 42 H 6.362321 3.221417 2.146823 12.977279 3.912252 43 H 3.347241 7.273893 8.612724 7.729491 5.746106 44 H 7.221946 2.096436 2.142937 12.241769 4.891885 45 H 4.092404 8.317039 9.970023 5.620680 7.051853 46 H 2.430333 5.958719 8.113046 5.641334 4.786995 47 H 5.825668 9.765938 11.604344 3.480340 8.839163 48 H 4.823141 7.873949 10.074410 3.484222 7.183028 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857111 4.479932 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658645 4.377681 5.854529 4.257438 2.213533 19 C 4.438145 4.369269 2.442875 4.868135 5.811506 20 C 4.706362 4.807465 2.431242 4.633204 6.121752 21 C 4.792504 2.524201 3.430292 5.995363 5.368449 22 C 3.902421 4.462685 6.132466 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167170 6.493392 24 C 4.915482 5.510382 6.982252 5.285699 3.572124 25 C 5.581874 3.462156 4.001745 6.490156 6.151976 26 C 6.145428 6.626788 8.271415 6.570696 4.715975 27 C 5.182513 5.790662 6.990127 5.292928 4.101858 28 C 7.329471 7.762139 9.367887 7.628168 5.958463 29 C 6.539927 7.059301 8.253779 6.554724 5.483567 30 C 7.503860 7.956009 9.365215 7.626011 6.284214 31 C 8.875243 9.282555 10.661070 8.923803 7.692957 32 H 1.090878 2.809424 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616621 34 H 2.714770 1.085744 2.893504 4.194700 3.000966 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421651 2.686501 3.747836 3.732106 39 H 3.706563 3.898855 2.123257 3.543500 4.880035 40 H 5.157408 5.039520 3.415613 5.663713 6.461516 41 H 5.580457 5.721826 3.413911 5.319530 6.971027 42 H 4.941628 2.860260 3.751058 6.230993 5.505682 43 H 4.934560 5.319888 7.125694 5.813691 3.485923 44 H 6.436925 4.441727 4.784922 7.210852 7.007908 45 H 6.334632 6.780280 8.538394 6.894974 4.845080 46 H 4.522986 5.212841 6.146656 4.512147 3.689293 47 H 8.269177 8.652939 10.348890 8.608952 6.854175 48 H 6.998265 7.509687 8.503008 6.866296 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740382 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402212 4.188418 6.811814 4.132494 4.810799 22 C 6.622638 7.216200 1.368392 7.975541 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707618 1.466548 9.219154 9.076529 25 C 4.522286 4.151357 7.325871 5.119939 4.784045 26 C 9.083254 9.060681 2.503737 10.444416 10.427691 27 C 8.064156 7.478005 2.472178 9.355023 8.845357 28 C 10.270705 10.044786 3.769000 11.622415 11.422488 29 C 9.377982 8.637885 3.748474 10.650258 9.992457 30 C 10.408288 9.860955 4.259105 11.721413 11.230587 31 C 11.749468 11.073405 5.686460 13.046653 12.431124 32 H 2.760821 3.816958 4.306998 3.974938 4.781518 33 H 4.116699 4.454788 3.602479 5.440110 5.705744 34 H 2.947727 4.203388 4.621996 4.235530 5.205811 35 H 4.576334 3.790132 4.033836 5.595130 4.953735 36 H 3.408769 2.926062 5.315649 4.184042 3.783260 37 H 4.576533 4.561200 4.306003 5.529204 5.512102 38 H 3.955211 2.860598 4.879345 5.003845 4.168838 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338347 4.694697 7.039732 4.004194 5.209338 43 H 7.534226 8.247873 2.209275 8.878395 9.507501 44 H 5.391303 4.667082 8.066022 5.860558 5.182453 45 H 9.207995 9.454518 2.733927 10.574688 10.798330 46 H 7.300211 6.520119 2.654666 8.544063 7.873884 47 H 11.200700 11.071987 4.642849 12.562488 12.449440 48 H 9.714069 8.717979 4.613319 10.928749 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763741 8.794374 0.000000 24 C 7.858236 2.533826 9.730171 0.000000 25 C 2.084631 7.647175 5.213031 8.084707 0.000000 26 C 8.895724 3.025001 11.030073 1.398391 9.195962 27 C 8.066121 3.762968 9.672809 1.398285 7.950543 28 C 9.966209 4.404188 12.122376 2.416914 10.061415 29 C 9.230856 4.943140 10.896722 2.417045 8.932962 30 C 10.122838 5.206367 12.067119 2.792795 9.945925 31 C 11.372107 6.610485 13.330351 4.220170 11.050852 32 H 4.770402 4.224607 4.818674 5.677301 5.910400 33 H 3.242550 3.771763 6.090677 4.619558 3.878421 34 H 2.644512 4.386061 5.191171 5.900097 4.125571 35 H 6.310419 4.835705 5.722488 4.811628 6.487971 36 H 5.977251 5.788444 4.312068 6.337261 6.423219 37 H 6.866083 4.695515 5.916390 5.335323 7.509512 38 H 3.744328 5.583930 5.055373 5.570197 3.224893 39 H 4.676425 7.180686 3.364805 7.310546 4.233832 40 H 4.580503 8.491049 2.155722 9.946760 5.813594 41 H 5.645324 9.351514 2.135856 9.737064 5.297889 42 H 1.077179 6.805497 4.890319 8.200944 3.141137 43 H 7.495856 1.076215 9.760850 2.939877 8.430382 44 H 3.125130 8.496498 5.740738 8.695982 1.076922 45 H 9.011426 2.729074 11.279739 2.155586 9.531849 46 H 7.465954 4.019539 8.764763 2.137951 7.245619 47 H 10.812172 5.065277 13.112439 3.397100 10.965724 48 H 9.584045 5.880748 11.042285 3.397311 9.067851 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111777 8.060188 7.485674 8.364495 33 H 5.684667 4.935909 6.782490 6.166469 6.994958 34 H 6.905717 6.393504 8.135152 7.704014 8.492366 35 H 6.155314 4.567247 7.079533 5.745944 6.908920 36 H 7.641653 6.262141 8.679876 7.488428 8.617471 37 H 6.510021 5.477905 7.585299 6.716346 7.679740 38 H 6.878408 5.241789 7.733330 6.315608 7.492533 39 H 8.692001 6.902670 9.568020 7.970181 9.251657 40 H 11.115101 10.188889 12.341813 11.511540 12.528677 41 H 11.112964 9.373984 12.033262 10.441316 11.732305 42 H 9.172752 8.566348 10.323588 9.787282 10.608119 43 H 2.918229 4.306195 4.251122 5.305742 5.287654 44 H 9.810034 8.420397 10.573012 9.292858 10.339644 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310460 3.326623 0.000000 34 H 9.860078 2.569547 1.773748 0.000000 35 H 8.144480 3.051610 4.221819 4.677297 0.000000 36 H 9.885675 2.507716 4.711259 4.520808 1.771418 37 H 8.977972 2.481677 4.887660 4.824470 1.768631 38 H 8.661126 4.021567 2.530840 3.477140 3.441562 39 H 10.395786 4.260721 4.486806 4.652137 3.443778 40 H 13.880485 4.514214 6.118361 4.702368 6.481118 41 H 12.868362 5.748885 6.554732 6.208332 5.498372 42 H 11.904248 4.686788 3.636824 2.543241 6.701896 43 H 6.621751 5.159313 4.589503 5.146992 5.893667 44 H 11.355687 6.844800 4.764697 5.173443 7.097974 45 H 4.571688 6.838860 5.867991 6.893415 6.637285 46 H 4.588434 5.533686 4.471939 5.918545 3.687622 47 H 2.665328 8.940388 7.657970 8.959226 8.104046 48 H 2.666965 8.006614 6.670076 8.255247 5.947810 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923682 4.785411 0.000000 39 H 3.030793 4.588945 2.400738 0.000000 40 H 5.012703 6.203704 5.973807 4.938234 0.000000 41 H 4.425036 6.191368 4.726535 2.496964 4.284237 42 H 6.213038 6.990948 4.555210 5.339161 4.216666 43 H 6.831246 5.669370 6.558925 8.232589 9.327585 44 H 7.099290 8.264030 3.743430 4.593955 6.582550 45 H 7.975085 6.751390 7.385568 9.197408 11.158012 46 H 5.407572 4.834045 4.361643 5.890342 9.428262 47 H 9.673621 8.510770 8.750562 10.620944 13.245285 48 H 7.710631 7.101327 6.423482 7.945970 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129674 0.000000 43 H 10.390222 7.451986 0.000000 44 H 5.497808 4.153381 9.283147 0.000000 45 H 11.556143 9.167838 2.260226 10.223802 0.000000 46 H 8.356576 8.027225 4.769052 7.688068 4.279919 47 H 13.081587 11.124437 4.703254 11.485166 2.451354 48 H 10.378814 10.227791 6.322892 9.316682 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461950659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063631362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000003514 -0.000002176 2 9 0.000000213 -0.000003796 -0.000001420 3 9 0.000000526 -0.000000408 -0.000001491 4 8 -0.000000020 0.000001407 0.000000537 5 7 -0.000000534 -0.000001846 0.000002842 6 7 0.000000488 0.000000232 -0.000001341 7 7 -0.000001076 -0.000000278 0.000004008 8 7 -0.000001086 -0.000002319 0.000005054 9 7 -0.000000173 0.000005717 0.000001736 10 6 0.000000021 -0.000000387 -0.000000377 11 6 0.000000474 -0.000000663 -0.000002091 12 6 -0.000000398 -0.000001873 0.000001323 13 6 0.000000176 -0.000000341 -0.000000705 14 6 0.000000919 0.000000986 -0.000003481 15 6 0.000000384 -0.000001152 -0.000001617 16 6 0.000000163 -0.000002190 -0.000000945 17 6 0.000000142 0.000001282 -0.000000366 18 6 0.000000107 -0.000000615 -0.000001066 19 6 0.000000521 -0.000002133 -0.000001288 20 6 0.000000287 0.000001335 -0.000000640 21 6 -0.000001263 -0.000003389 0.000003465 22 6 0.000000359 -0.000002513 -0.000001455 23 6 0.000000023 -0.000000362 -0.000001645 24 6 0.000000230 0.000000764 -0.000000348 25 6 -0.000001591 -0.000000816 0.000005057 26 6 0.000000088 0.000000040 -0.000000361 27 6 0.000000071 0.000002763 -0.000000068 28 6 -0.000000005 0.000001302 0.000000332 29 6 -0.000000119 0.000003973 0.000000604 30 6 -0.000000002 0.000003332 0.000000627 31 6 -0.000000239 0.000004559 0.000001372 32 1 0.000000589 -0.000001997 -0.000002802 33 1 -0.000000530 -0.000001710 0.000001731 34 1 -0.000000315 -0.000003555 0.000000643 35 1 0.000000836 0.000002390 -0.000002827 36 1 0.000001026 0.000001381 -0.000003642 37 1 0.000001266 0.000000781 -0.000004816 38 1 -0.000000476 0.000001508 0.000001845 39 1 0.000000064 0.000002641 0.000000116 40 1 0.000000275 -0.000003511 -0.000001908 41 1 0.000000237 0.000002664 -0.000000513 42 1 -0.000000884 -0.000004646 0.000002830 43 1 0.000000220 -0.000003491 -0.000001379 44 1 -0.000001543 0.000000336 0.000006213 45 1 0.000000137 -0.000001426 -0.000000844 46 1 0.000000124 0.000003205 0.000000025 47 1 -0.000000019 0.000000831 0.000000229 48 1 -0.000000053 0.000005505 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000051 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -7.28D-12 DEPred=-2.16D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.07066392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32851 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00003 0.00003 1.96350 D14 -2.24634 0.00000 0.00000 0.00003 0.00003 -2.24631 D15 -0.17692 0.00000 0.00000 0.00003 0.00003 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 -0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85362 D64 -1.27819 0.00000 0.00000 0.00003 0.00003 -1.27816 D65 -2.27090 0.00000 0.00000 0.00003 0.00003 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88054 D67 -0.17796 0.00000 0.00000 0.00003 0.00003 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10461 0.00000 0.00000 0.00004 0.00004 0.10465 D91 0.10997 0.00000 0.00000 0.00004 0.00004 0.11001 D92 -3.03142 0.00000 0.00000 0.00004 0.00004 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.612897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589765 2.604813 2 9 0 -3.553205 -0.922553 1.742792 3 9 0 -6.929480 -0.949128 -1.488788 4 8 0 -0.781924 0.296149 -1.225513 5 7 0 -2.162940 1.985911 0.796576 6 7 0 1.557644 -1.052125 0.242966 7 7 0 -1.952307 2.722383 -0.314925 8 7 0 -3.769968 3.465105 0.788662 9 7 0 8.637542 0.813760 -1.740320 10 6 0 -1.499926 -0.193402 -0.121953 11 6 0 -0.867514 -1.557403 0.270761 12 6 0 -1.361990 0.809632 1.042939 13 6 0 -2.968106 -0.399168 -0.485153 14 6 0 -0.773086 -2.484165 -0.937951 15 6 0 0.486258 -1.378428 0.890778 16 6 0 -3.928668 -0.756592 0.453174 17 6 0 -3.409649 -0.235996 -1.795243 18 6 0 2.649073 -0.943748 1.072462 19 6 0 -5.261914 -0.947309 0.151729 20 6 0 -4.738711 -0.418110 -2.151147 21 6 0 -3.256365 2.432433 1.429531 22 6 0 2.388540 -1.197922 2.391557 23 6 0 -5.642533 -0.770692 -1.166570 24 6 0 3.943385 -0.573157 0.490926 25 6 0 -2.940950 3.596726 -0.270651 26 6 0 5.117470 -0.564245 1.250492 27 6 0 4.009595 -0.218049 -0.859895 28 6 0 6.324761 -0.207239 0.682295 29 6 0 5.212670 0.139758 -1.438523 30 6 0 6.379285 0.147896 -0.669319 31 6 0 7.625283 0.515476 -1.260739 32 1 0 -1.527388 -1.994839 1.021249 33 1 0 -0.315906 1.101857 1.117500 34 1 0 -1.683404 0.381069 1.987326 35 1 0 -0.090135 -2.060909 -1.669897 36 1 0 -1.751071 -2.613723 -1.398584 37 1 0 -0.399909 -3.460466 -0.633879 38 1 0 -1.005500 1.237521 -1.313807 39 1 0 -2.679814 0.034284 -2.543605 40 1 0 -5.973247 -1.219386 0.915841 41 1 0 -5.075248 -0.290707 -3.168989 42 1 0 -3.627138 1.983712 2.335893 43 1 0 3.062507 -1.175422 3.230306 44 1 0 -3.059312 4.354080 -1.027068 45 1 0 5.093029 -0.845711 2.293863 46 1 0 3.100935 -0.226616 -1.443246 47 1 0 7.228193 -0.204272 1.274660 48 1 0 5.256812 0.414311 -2.482546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713574 4.673655 0.000000 4 O 4.531216 4.239819 6.277935 0.000000 5 N 4.945562 3.359661 6.046259 2.975121 0.000000 6 N 2.557852 5.327949 8.662612 3.073735 4.835172 7 N 5.860551 4.481365 6.295251 2.843516 1.349886 8 N 7.010931 4.495430 5.886827 4.798707 2.184174 9 N 9.332348 12.796920 15.668542 9.447714 11.156173 10 C 3.792637 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383656 3.809158 12 C 3.549337 2.879528 6.363946 2.397085 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824841 14 C 3.953256 4.165822 6.368747 2.795159 4.992179 15 C 1.744967 4.153433 7.799987 2.981808 4.283211 16 C 5.204049 1.353377 3.579548 3.718635 3.279793 17 C 6.195074 3.606891 3.604398 2.740932 3.634375 18 C 2.534874 6.238433 9.915075 4.311586 5.640433 19 C 6.511867 2.334906 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593799 21 C 5.787721 3.382629 5.783019 4.211393 1.339997 22 C 1.711771 5.983398 10.096755 5.036594 5.778990 23 C 7.455126 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608423 11.058020 5.101999 6.627930 25 C 6.977634 4.985248 6.169037 4.057951 2.083026 26 C 4.699344 8.692027 12.360452 6.455519 7.727464 27 C 4.960114 8.029087 10.981500 4.832880 6.760290 28 C 6.069808 9.960449 13.451353 7.375507 8.767214 29 C 6.275435 9.385618 12.190981 6.000416 7.924871 30 C 6.751811 10.277086 13.379022 7.184306 8.859840 31 C 8.175440 11.663949 14.630044 8.410141 10.109601 32 H 2.791834 2.402989 6.047842 3.294279 4.037422 33 H 3.250119 3.869021 7.398555 2.521120 2.072698 34 H 3.180977 2.292462 6.432271 3.337995 2.055081 35 H 4.379212 4.993511 6.931485 2.496351 5.172694 36 H 4.822947 3.996997 5.440122 3.071897 5.113218 37 H 3.908806 4.693915 7.047906 3.822057 5.900636 38 H 5.136309 4.527639 6.317087 0.971578 2.520609 39 H 6.388349 4.477896 4.487694 2.325495 3.902925 40 H 6.928402 2.574600 2.601857 5.816535 4.980622 41 H 8.294218 5.180873 2.587425 4.749119 5.421277 42 H 5.646092 2.967088 5.842534 4.860733 2.124471 43 H 2.444569 6.785594 11.052640 6.066259 6.574372 44 H 7.932443 5.979875 6.581443 4.657541 3.120478 45 H 4.431104 8.664118 12.603962 6.942976 7.931522 46 H 4.882442 7.410314 10.056506 3.923938 6.133553 47 H 6.770412 10.815434 14.444070 8.406145 9.654991 48 H 7.094786 9.861901 12.302529 6.169313 8.262886 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006183 2.252427 0.000000 9 N 7.585507 10.854470 12.937221 0.000000 10 C 3.196764 2.956972 4.400793 10.315122 0.000000 11 C 2.477391 4.453804 5.823920 10.000648 1.553920 12 C 3.553922 2.418860 3.593682 10.379653 1.543397 13 C 4.630218 3.287081 4.147070 11.736171 1.526371 14 C 2.979530 5.374650 6.881591 10.004001 2.538059 15 C 1.293832 4.921074 6.448697 8.841482 2.524844 16 C 5.498285 4.074217 4.237978 12.852512 2.558660 17 C 5.430870 3.614857 4.528194 12.092966 2.539440 18 C 1.375147 6.044672 7.792472 6.845607 4.382218 19 C 6.820973 4.963658 4.701168 14.137755 3.846536 20 C 6.765932 4.582407 4.965913 13.439139 3.828558 21 C 6.060096 2.197218 1.319437 12.415035 3.519544 22 C 2.308266 6.444904 7.889253 7.756888 4.737822 23 C 7.342243 5.152149 5.027067 14.379159 4.311112 24 C 2.445947 6.802144 8.711602 5.379323 5.490852 25 C 6.489450 1.320549 1.351569 11.998596 4.057552 26 C 3.731689 7.951993 9.769109 4.820246 6.768386 27 C 2.814969 6.669888 8.763844 4.822621 5.558775 28 C 4.861302 8.836685 10.742485 3.501494 7.865922 29 C 4.196095 7.698657 9.833925 3.503585 6.848598 30 C 5.051786 8.727486 10.776684 2.586531 7.905571 31 C 6.444746 9.873968 11.947891 1.159155 9.223274 32 H 3.318411 4.921188 5.907135 10.901390 2.133738 33 H 2.985739 2.712149 4.198049 9.402892 2.148450 34 H 3.949839 3.294604 3.911754 10.982008 2.193796 35 H 2.718798 5.308814 7.079725 9.189181 2.805570 36 H 4.010096 5.448746 6.768466 10.944758 2.747875 37 H 3.225054 6.382734 7.832270 10.058268 3.485085 38 H 3.773026 2.024605 4.126110 9.661768 1.926788 39 H 5.186647 3.566814 4.905402 11.372573 2.703401 40 H 7.562741 5.763704 5.178326 14.988797 4.705344 41 H 7.497763 5.193954 5.610070 13.831181 4.698599 42 H 6.362281 3.221417 2.146823 12.977161 3.912271 43 H 3.347241 7.273920 8.612713 7.729489 5.746111 44 H 7.221933 2.096436 2.142938 12.241691 4.891882 45 H 4.092400 8.317080 9.970029 5.620681 7.051860 46 H 2.430335 5.958604 8.112924 5.641334 4.786945 47 H 5.825666 9.765945 11.604313 3.480340 8.839158 48 H 4.823142 7.873829 10.074269 3.484221 7.182981 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868236 3.845096 2.480494 0.000000 16 C 3.169422 3.064100 1.389564 3.857127 4.479927 17 C 3.532271 3.652605 1.392092 3.569408 4.868054 18 C 3.658645 4.377653 5.854522 4.257443 2.213532 19 C 4.438146 4.369268 2.442874 4.868152 5.811501 20 C 4.706357 4.807471 2.431242 4.633207 6.121750 21 C 4.792510 2.524201 3.430317 5.995379 5.368439 22 C 3.902421 4.462681 6.132465 4.768220 2.429731 23 C 5.048330 5.069753 2.784766 5.167181 6.493389 24 C 4.915481 5.510338 6.982242 5.285710 3.572123 25 C 5.581874 3.462156 4.001739 6.490158 6.151977 26 C 6.145426 6.626765 8.271411 6.570694 4.715974 27 C 5.182513 5.790581 6.990103 5.292959 4.101858 28 C 7.329469 7.762103 9.367879 7.628173 5.958462 29 C 6.539927 7.059217 8.253754 6.554756 5.483567 30 C 7.503859 7.955946 9.365197 7.626030 6.284213 31 C 8.875242 9.282486 10.661050 8.923825 7.692956 32 H 1.090878 2.809428 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158538 2.616616 34 H 2.714765 1.085744 2.893507 4.194698 3.000946 35 H 2.150346 4.149349 3.528132 1.086882 2.712023 36 H 2.164070 4.222769 2.686965 1.088772 3.431148 37 H 2.158397 4.687329 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747829 3.732120 39 H 3.706555 3.898862 2.123256 3.543489 4.880036 40 H 5.157412 5.039519 3.415613 5.663734 6.461511 41 H 5.580450 5.721833 3.413911 5.319529 6.971026 42 H 4.941639 2.860261 3.751099 6.231019 5.505667 43 H 4.934560 5.319886 7.125693 5.813687 3.485923 44 H 6.436922 4.441727 4.784909 7.210850 7.007913 45 H 6.334628 6.780284 8.538397 6.894959 4.845077 46 H 4.522986 5.212738 6.146623 4.512194 3.689292 47 H 8.269175 8.652916 10.348886 8.608951 6.854174 48 H 6.998266 7.509585 8.502976 6.866339 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740382 0.000000 19 C 1.380141 2.779848 7.964388 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402226 4.188458 6.811776 4.132513 4.810842 22 C 6.622628 7.216203 1.368392 7.975530 8.487754 23 C 2.358200 2.380525 8.590340 1.383466 1.382244 24 C 7.874279 7.707616 1.466548 9.219141 9.076529 25 C 4.522266 4.151364 7.325860 5.119916 4.784048 26 C 9.083244 9.060684 2.503737 10.444407 10.427694 27 C 8.064130 7.477993 2.472177 9.355003 8.845350 28 C 10.270691 10.044788 3.768999 11.622403 11.422490 29 C 9.377954 8.637872 3.748474 10.650236 9.992450 30 C 10.408265 9.860949 4.259104 11.721396 11.230585 31 C 11.749444 11.073397 5.686460 13.046634 12.431121 32 H 2.760817 3.816944 4.306999 3.974930 4.781503 33 H 4.116698 4.454791 3.602448 5.440109 5.705747 34 H 2.947729 4.203394 4.621956 4.235533 5.205819 35 H 4.576353 3.790143 4.033838 5.595151 4.953751 36 H 3.408793 2.926055 5.315652 4.184067 3.783260 37 H 4.576544 4.561195 4.306015 5.529216 5.512099 38 H 3.955201 2.860588 4.879356 5.003832 4.168827 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858635 8.628146 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338385 4.694752 7.039681 4.004242 5.209402 43 H 7.534215 8.247876 2.209274 8.878382 9.507501 44 H 5.391276 4.667079 8.066020 5.860524 5.182444 45 H 9.207990 9.454526 2.733926 10.574682 10.798336 46 H 7.300178 6.520099 2.654665 8.544039 7.873872 47 H 11.200689 11.071991 4.642849 12.562478 12.449445 48 H 9.714037 8.717960 4.613319 10.928724 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763775 8.794369 0.000000 24 C 7.858177 2.533826 9.730166 0.000000 25 C 2.084631 7.647187 5.213019 8.084676 0.000000 26 C 8.895687 3.025002 11.030071 1.398391 9.195960 27 C 8.066021 3.762966 9.672799 1.398286 7.950458 28 C 9.966153 4.404188 12.122372 2.416914 10.061395 29 C 9.230745 4.943138 10.896711 2.417045 8.932865 30 C 10.122748 5.206366 12.067111 2.792794 9.945861 31 C 11.372007 6.610483 13.330343 4.220169 11.050776 32 H 4.770408 4.224608 4.818662 5.677303 5.910394 33 H 3.242544 3.771768 6.090678 4.619505 3.878426 34 H 2.644510 4.386039 5.191177 5.900043 4.125570 35 H 6.310435 4.835700 5.722509 4.811636 6.487978 36 H 5.977276 5.788441 4.312083 6.337270 6.423217 37 H 6.866095 4.695510 5.916396 5.335348 7.509513 38 H 3.744344 5.583960 5.055361 5.570195 3.224902 39 H 4.676467 7.180694 3.364805 7.310549 4.233853 40 H 4.580514 8.491035 2.155721 9.946745 5.813564 41 H 5.645372 9.351516 2.135856 9.737068 5.297899 42 H 1.077179 6.805459 4.890380 8.200872 3.141137 43 H 7.495835 1.076215 9.760843 2.939876 8.430397 44 H 3.125130 8.496518 5.740712 8.695961 1.076922 45 H 9.011419 2.729077 11.279739 2.155585 9.531883 46 H 7.465833 4.019535 8.764748 2.137951 7.245502 47 H 10.812130 5.065279 13.112438 3.397099 10.965722 48 H 9.583911 5.880746 11.042271 3.397311 9.067720 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111781 8.060189 7.485677 8.364497 33 H 5.684642 4.935808 6.782448 6.166364 6.994881 34 H 6.905681 6.393422 8.135104 7.703928 8.492296 35 H 6.155309 4.567278 7.079534 5.745974 6.908935 36 H 7.641651 6.262166 8.679879 7.488455 8.617486 37 H 6.510025 5.477963 7.585314 6.716407 7.679780 38 H 6.878426 5.241746 7.733336 6.315559 7.492510 39 H 8.692010 6.902662 9.568027 7.970172 9.251656 40 H 11.115089 10.188869 12.341798 11.511518 12.528657 41 H 11.112972 9.373984 12.033269 10.441316 11.732309 42 H 9.172696 8.566242 10.323515 9.787165 10.608017 43 H 2.918231 4.306191 4.251122 5.305739 5.287652 44 H 9.810044 8.420318 10.573003 9.292766 10.339589 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310376 3.326631 0.000000 34 H 9.860002 2.569550 1.773748 0.000000 35 H 8.144498 3.051610 4.221805 4.677290 0.000000 36 H 9.885692 2.507717 4.711253 4.520813 1.771418 37 H 8.978017 2.481677 4.887655 4.824466 1.768631 38 H 8.661096 4.021567 2.530848 3.477146 3.441559 39 H 10.395784 4.260705 4.486809 4.652143 3.443781 40 H 13.880463 4.514211 6.118360 4.702371 6.481142 41 H 12.868366 5.748867 6.554735 6.208340 5.498385 42 H 11.904136 4.686802 3.636813 2.543239 6.701918 43 H 6.621748 5.159313 4.589513 5.146973 5.893661 44 H 11.355618 6.844791 4.764704 5.173443 7.097980 45 H 4.571688 6.838857 5.868001 6.893402 6.637266 46 H 4.588435 5.533690 4.471808 5.918447 3.687673 47 H 2.665327 8.940388 7.657945 8.959190 8.104039 48 H 2.666965 8.006619 6.669951 8.255148 5.947853 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923664 4.785407 0.000000 39 H 3.030771 4.588932 2.400731 0.000000 40 H 5.012734 6.203722 5.973795 4.938234 0.000000 41 H 4.425029 6.191361 4.726525 2.496964 4.284237 42 H 6.213080 6.990968 4.555227 5.339214 4.216707 43 H 6.831243 5.669364 6.558958 8.232599 9.327568 44 H 7.099281 8.264028 3.743435 4.593968 6.582509 45 H 7.975070 6.751369 7.385607 9.197422 11.158003 46 H 5.407610 4.834126 4.361567 5.890324 9.428238 47 H 9.673618 8.510774 8.750579 10.620954 13.245272 48 H 7.710667 7.101406 6.423409 7.945954 11.846190 41 42 43 44 45 41 H 0.000000 42 H 6.129743 0.000000 43 H 10.390224 7.451943 0.000000 44 H 5.497806 4.153381 9.283173 0.000000 45 H 11.556152 9.167809 2.260234 10.223848 0.000000 46 H 8.356571 8.027106 4.769047 7.687954 4.279918 47 H 13.081596 11.124375 4.703257 11.485178 2.451355 48 H 10.378811 10.227656 6.322888 9.316551 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892383 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473613745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075294517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003386 -0.000001997 2 9 0.000000203 -0.000003821 -0.000001297 3 9 0.000000248 -0.000000420 -0.000001662 4 8 -0.000000129 0.000001551 0.000000537 5 7 -0.000001118 -0.000002045 0.000002956 6 7 0.000000153 0.000000228 -0.000001209 7 7 -0.000000959 -0.000000276 0.000003898 8 7 -0.000001656 -0.000002750 0.000004788 9 7 -0.000000330 0.000005614 0.000001829 10 6 0.000000032 -0.000000367 0.000000022 11 6 0.000000563 -0.000000764 -0.000002165 12 6 -0.000000385 -0.000002126 0.000001158 13 6 0.000000080 -0.000000459 -0.000000429 14 6 0.000000926 0.000001141 -0.000003417 15 6 0.000000464 -0.000001058 -0.000001975 16 6 0.000000225 -0.000001986 -0.000001367 17 6 0.000000158 0.000001355 -0.000000349 18 6 0.000000380 -0.000000515 -0.000001065 19 6 0.000000093 -0.000002170 -0.000001700 20 6 0.000000138 0.000001341 -0.000000754 21 6 -0.000000718 -0.000003124 0.000003471 22 6 0.000000180 -0.000002613 -0.000001376 23 6 0.000000617 -0.000000452 -0.000000796 24 6 0.000000068 0.000000727 -0.000000587 25 6 -0.000001078 -0.000000534 0.000005244 26 6 0.000000136 0.000000141 -0.000000393 27 6 0.000000102 0.000002645 0.000000163 28 6 0.000000009 0.000001399 0.000000015 29 6 0.000000125 0.000003978 0.000000685 30 6 -0.000000100 0.000003280 0.000000774 31 6 -0.000000115 0.000004645 0.000001238 32 1 0.000000694 -0.000002061 -0.000002769 33 1 -0.000000476 -0.000001736 0.000001703 34 1 -0.000000245 -0.000003371 0.000000559 35 1 0.000000773 0.000002324 -0.000002780 36 1 0.000000965 0.000001336 -0.000003733 37 1 0.000001265 0.000000739 -0.000004841 38 1 -0.000000377 0.000001518 0.000001904 39 1 0.000000106 0.000002685 -0.000000004 40 1 0.000000457 -0.000003506 -0.000001926 41 1 0.000000233 0.000002692 -0.000000562 42 1 -0.000000904 -0.000004721 0.000002771 43 1 0.000000226 -0.000003527 -0.000001358 44 1 -0.000001631 0.000000365 0.000006251 45 1 0.000000158 -0.000001413 -0.000000722 46 1 0.000000112 0.000003206 -0.000000034 47 1 -0.000000052 0.000000824 0.000000265 48 1 -0.000000072 0.000005469 0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000060 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.82D-11 DEPred=-2.61D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.08456800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.76353. Iteration 1 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87249 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01572 -0.00000 -0.00002 0.00000 -0.00002 -1.01574 D11 1.05765 -0.00000 -0.00002 0.00000 -0.00002 1.05764 D12 3.12707 -0.00000 -0.00002 0.00000 -0.00002 3.12705 D13 1.96350 -0.00000 -0.00002 -0.00000 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00002 -0.00000 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00002 -0.00000 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00001 0.00000 0.00001 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23091 D36 1.18635 -0.00000 -0.00001 0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00001 0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00001 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00001 -0.00000 -0.00001 -3.03396 D49 0.10964 0.00000 -0.00001 -0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 -0.00000 -0.00001 -0.93016 D53 2.21344 -0.00000 -0.00001 0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00002 0.00000 -0.00002 1.85360 D64 -1.27816 -0.00000 -0.00002 0.00000 -0.00002 -1.27818 D65 -2.27087 -0.00000 -0.00002 0.00000 -0.00002 -2.27089 D66 0.88054 -0.00000 -0.00002 0.00000 -0.00002 0.88052 D67 -0.17793 -0.00000 -0.00002 0.00000 -0.00002 -0.17795 D68 2.97348 -0.00000 -0.00002 -0.00000 -0.00002 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 -0.00003 -0.00001 -0.00003 -3.03718 D90 0.10465 -0.00000 -0.00003 -0.00001 -0.00003 0.10461 D91 0.11001 -0.00000 -0.00003 -0.00001 -0.00004 0.10997 D92 -3.03138 -0.00000 -0.00003 -0.00001 -0.00004 -3.03142 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.151984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589729 2.604817 2 9 0 -3.553213 -0.922587 1.742783 3 9 0 -6.929469 -0.949144 -1.488817 4 8 0 -0.781925 0.296178 -1.225490 5 7 0 -2.162966 1.985911 0.796602 6 7 0 1.557650 -1.052117 0.242964 7 7 0 -1.952314 2.722403 -0.314883 8 7 0 -3.770012 3.465085 0.788670 9 7 0 8.637563 0.813695 -1.740345 10 6 0 -1.499930 -0.193389 -0.121939 11 6 0 -0.867508 -1.557389 0.270763 12 6 0 -1.362012 0.809635 1.042962 13 6 0 -2.968106 -0.399163 -0.485151 14 6 0 -0.773078 -2.484141 -0.937955 15 6 0 0.486264 -1.378409 0.890779 16 6 0 -3.928670 -0.756611 0.453165 17 6 0 -3.409643 -0.235974 -1.795241 18 6 0 2.649080 -0.943733 1.072459 19 6 0 -5.261913 -0.947336 0.151709 20 6 0 -4.738703 -0.418093 -2.151155 21 6 0 -3.256412 2.432410 1.429536 22 6 0 2.388545 -1.197893 2.391557 23 6 0 -5.642526 -0.770701 -1.166589 24 6 0 3.943394 -0.573157 0.490919 25 6 0 -2.940967 3.596735 -0.270619 26 6 0 5.117472 -0.564201 1.250496 27 6 0 4.009614 -0.218106 -0.859916 28 6 0 6.324766 -0.207213 0.682294 29 6 0 5.212693 0.139684 -1.438548 30 6 0 6.379301 0.147863 -0.669335 31 6 0 7.625301 0.515425 -1.260760 32 1 0 -1.527377 -1.994835 1.021250 33 1 0 -0.315931 1.101866 1.117536 34 1 0 -1.683432 0.381063 1.987343 35 1 0 -0.090134 -2.060874 -1.669902 36 1 0 -1.751064 -2.613705 -1.398585 37 1 0 -0.399890 -3.460441 -0.633892 38 1 0 -1.005498 1.237552 -1.313769 39 1 0 -2.679807 0.034325 -2.543595 40 1 0 -5.973247 -1.219432 0.915814 41 1 0 -5.075235 -0.290677 -3.168997 42 1 0 -3.627203 1.983670 2.335881 43 1 0 3.062513 -1.175390 3.230306 44 1 0 -3.059320 4.354099 -1.027027 45 1 0 5.093024 -0.845618 2.293880 46 1 0 3.100961 -0.226704 -1.443276 47 1 0 7.228192 -0.204213 1.274668 48 1 0 5.256842 0.414191 -2.482584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531199 4.239820 6.277935 0.000000 5 N 4.945546 3.359674 6.046259 2.975118 0.000000 6 N 2.557851 5.327960 8.662613 3.073738 4.835195 7 N 5.860526 4.481386 6.295273 2.843516 1.349886 8 N 7.010921 4.495442 5.886810 4.798695 2.184174 9 N 9.332348 12.796948 15.668547 9.447733 11.156237 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549321 2.879532 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824840 14 C 3.953265 4.165809 6.368738 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283216 16 C 5.204052 1.353378 3.579548 3.718636 3.279800 17 C 6.195072 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238448 9.915078 4.311583 5.640452 19 C 6.511873 2.334905 2.339247 4.849051 4.315472 20 C 7.345989 4.101542 2.349503 4.125909 4.593792 21 C 5.787716 3.382635 5.782996 4.211381 1.339997 22 C 1.711771 5.983410 10.096761 5.036582 5.778992 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608441 11.058023 5.102003 6.627963 25 C 6.977613 4.985268 6.169049 4.057945 2.083026 26 C 4.699343 8.692041 12.360454 6.455512 7.727475 27 C 4.960116 8.029116 10.981507 4.832906 6.760362 28 C 6.069808 9.960466 13.451355 7.375507 8.767238 29 C 6.275436 9.385649 12.190987 6.000444 7.924947 30 C 6.751811 10.277111 13.379026 7.184320 8.859893 31 C 8.175441 11.663976 14.630049 8.410158 10.109661 32 H 2.791835 2.402985 6.047851 3.294280 4.037423 33 H 3.250091 3.869024 7.398555 2.521121 2.072697 34 H 3.180973 2.292465 6.432267 3.337996 2.055081 35 H 4.379221 4.993499 6.931467 2.496351 5.172691 36 H 4.822953 3.996976 5.440109 3.071907 5.113216 37 H 3.908821 4.693904 7.047902 3.822058 5.900636 38 H 5.136282 4.527645 6.317098 0.971578 2.520603 39 H 6.388343 4.477896 4.487694 2.325495 3.902912 40 H 6.928410 2.574598 2.601859 5.816535 4.980630 41 H 8.294219 5.180873 2.587425 4.749119 5.421267 42 H 5.646096 2.967081 5.842489 4.860720 2.124471 43 H 2.444568 6.785607 11.052648 6.066245 6.574372 44 H 7.932419 5.979899 6.581466 4.657536 3.120478 45 H 4.431103 8.664124 12.603962 6.942959 7.931506 46 H 4.882446 7.410348 10.056516 3.923982 6.133648 47 H 6.770410 10.815447 14.444070 8.406138 9.655001 48 H 7.094787 9.861936 12.302538 6.169353 8.262984 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585508 10.854520 12.937299 0.000000 10 C 3.196774 2.956979 4.400786 10.315145 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553920 12 C 3.553947 2.418860 3.593681 10.379707 1.543397 13 C 4.630224 3.287097 4.147058 11.736188 1.526371 14 C 2.979523 5.374655 6.881580 10.003985 2.538058 15 C 1.293832 4.921071 6.448701 8.841483 2.524844 16 C 5.498292 4.074239 4.237977 12.852531 2.558660 17 C 5.430872 3.614867 4.528167 12.092973 2.539440 18 C 1.375147 6.044676 7.792494 6.845608 4.382224 19 C 6.820979 4.963683 4.701165 14.137770 3.846536 20 C 6.765933 4.582420 4.965884 13.439143 3.828558 21 C 6.060122 2.197218 1.319437 12.415113 3.519535 22 C 2.308266 6.444889 7.889261 7.756889 4.737819 23 C 7.342246 5.152170 5.027050 14.379167 4.311112 24 C 2.445947 6.802161 8.711640 5.379324 5.490864 25 C 6.489464 1.320549 1.351569 11.998657 4.057552 26 C 3.731690 7.951984 9.769125 4.820246 6.768389 27 C 2.814968 6.669951 8.763921 4.822621 5.558804 28 C 4.861303 8.836689 10.742515 3.501494 7.865930 29 C 4.196094 7.698726 9.834011 3.503585 6.848628 30 C 5.051787 8.727525 10.776747 2.586531 7.905591 31 C 6.444747 9.874014 11.947963 1.159155 9.223295 32 H 3.318410 4.921195 5.907134 10.901388 2.133739 33 H 2.985770 2.712141 4.198051 9.402956 2.148450 34 H 3.949870 3.294604 3.911755 10.982066 2.193796 35 H 2.718794 5.308816 7.079710 9.189168 2.805568 36 H 4.010091 5.448758 6.768451 10.944745 2.747876 37 H 3.225038 6.382739 7.832262 10.058233 3.485085 38 H 3.773026 2.024603 4.126099 9.661793 1.926789 39 H 5.186647 3.566815 4.905369 11.372577 2.703401 40 H 7.562746 5.763730 5.178331 14.988814 4.705344 41 H 7.497762 5.193964 5.610034 13.831180 4.698599 42 H 6.362311 3.221417 2.146823 12.977247 3.912257 43 H 3.347241 7.273901 8.612723 7.729490 5.746108 44 H 7.221943 2.096436 2.142938 12.241747 4.891884 45 H 4.092403 8.317042 9.970016 5.620680 7.051852 46 H 2.430333 5.958699 8.113024 5.641334 4.786986 47 H 5.825668 9.765933 11.604328 3.480340 8.839160 48 H 4.823141 7.873925 10.074380 3.484222 7.183019 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377674 5.854527 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868139 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430299 5.995368 5.368447 22 C 3.902421 4.462685 6.132466 4.768222 2.429732 23 C 5.048332 5.069751 2.784765 5.167173 6.493391 24 C 4.915482 5.510371 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001745 6.490156 6.151976 26 C 6.145428 6.626779 8.271414 6.570697 4.715975 27 C 5.182513 5.790645 6.990123 5.292934 4.101858 28 C 7.329471 7.762127 9.367884 7.628171 5.958463 29 C 6.539927 7.059283 8.253775 6.554731 5.483567 30 C 7.503860 7.955993 9.365211 7.626016 6.284214 31 C 8.875243 9.282537 10.661066 8.923809 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158542 2.616620 34 H 2.714769 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149352 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421652 2.686499 3.747834 3.732109 39 H 3.706561 3.898856 2.123256 3.543497 4.880036 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971027 42 H 4.941632 2.860260 3.751070 6.231001 5.505679 43 H 4.934560 5.319888 7.125694 5.813689 3.485923 44 H 6.436924 4.441727 4.784919 7.210851 7.007909 45 H 6.334632 6.780276 8.538393 6.894974 4.845080 46 H 4.522986 5.212821 6.146651 4.512155 3.689293 47 H 8.269177 8.652929 10.348888 8.608955 6.854175 48 H 6.998265 7.509665 8.503003 6.866305 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188429 6.811805 4.132500 4.810811 22 C 6.622635 7.216201 1.368392 7.975538 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076530 25 C 4.522282 4.151359 7.325868 5.119935 4.784047 26 C 9.083251 9.060681 2.503737 10.444413 10.427692 27 C 8.064151 7.478004 2.472178 9.355019 8.845357 28 C 10.270701 10.044787 3.769000 11.622411 11.422488 29 C 9.377976 8.637883 3.748474 10.650254 9.992457 30 C 10.408282 9.860954 4.259105 11.721409 11.230587 31 C 11.749462 11.073404 5.686460 13.046649 12.431124 32 H 2.760820 3.816954 4.306998 3.974936 4.781514 33 H 4.116699 4.454789 3.602471 5.440110 5.705745 34 H 2.947728 4.203390 4.621986 4.235531 5.205814 35 H 4.576338 3.790133 4.033837 5.595134 4.953738 36 H 3.408775 2.926060 5.315650 4.184048 3.783260 37 H 4.576536 4.561199 4.306005 5.529207 5.512101 38 H 3.955209 2.860596 4.879348 5.003843 4.168836 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338359 4.694712 7.039720 4.004208 5.209356 43 H 7.534223 8.247874 2.209275 8.878391 9.507501 44 H 5.391298 4.667082 8.066022 5.860551 5.182452 45 H 9.207992 9.454519 2.733927 10.574685 10.798331 46 H 7.300205 6.520117 2.654666 8.544059 7.873884 47 H 11.200696 11.071987 4.642849 12.562484 12.449441 48 H 9.714063 8.717977 4.613319 10.928745 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858221 2.533826 9.730170 0.000000 25 C 2.084631 7.647179 5.213030 8.084699 0.000000 26 C 8.895710 3.025001 11.030072 1.398391 9.195957 27 C 8.066100 3.762968 9.672808 1.398286 7.950526 28 C 9.966191 4.404187 12.122375 2.416914 10.061406 29 C 9.230831 4.943140 10.896721 2.417045 8.932941 30 C 10.122814 5.206366 12.067118 2.792795 9.945908 31 C 11.372080 6.610484 13.330350 4.220170 11.050832 32 H 4.770404 4.224607 4.818671 5.677302 5.910399 33 H 3.242549 3.771765 6.090677 4.619545 3.878422 34 H 2.644512 4.386056 5.191173 5.900083 4.125571 35 H 6.310422 4.835704 5.722492 4.811632 6.487971 36 H 5.977258 5.788442 4.312072 6.337264 6.423219 37 H 6.866087 4.695513 5.916392 5.335329 7.509512 38 H 3.744332 5.583938 5.055371 5.570197 3.224895 39 H 4.676436 7.180688 3.364805 7.310547 4.233838 40 H 4.580508 8.491045 2.155722 9.946756 5.813588 41 H 5.645337 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805488 4.890336 8.200925 3.141137 43 H 7.495852 1.076215 9.760848 2.939877 8.430387 44 H 3.125130 8.496504 5.740733 8.695977 1.076922 45 H 9.011417 2.729074 11.279738 2.155586 9.531850 46 H 7.465931 4.019539 8.764762 2.137951 7.245599 47 H 10.812155 5.065277 13.112438 3.397100 10.965716 48 H 9.584017 5.880748 11.042284 3.397311 9.067825 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111778 8.060189 7.485674 8.364496 33 H 5.684657 4.935887 6.782476 6.166444 6.994937 34 H 6.905705 6.393486 8.135137 7.703994 8.492348 35 H 6.155316 4.567254 7.079536 5.745951 6.908925 36 H 7.641654 6.262146 8.679879 7.488435 8.617476 37 H 6.510024 5.477915 7.585305 6.716358 7.679749 38 H 6.878410 5.241781 7.733329 6.315598 7.492527 39 H 8.692003 6.902670 9.568022 7.970181 9.251658 40 H 11.115097 10.188886 12.341809 11.511536 12.528672 41 H 11.112966 9.373986 12.033264 10.441318 11.732307 42 H 9.172734 8.566325 10.323566 9.787255 10.608092 43 H 2.918229 4.306195 4.251121 5.305742 5.287653 44 H 9.810032 8.420382 10.573005 9.292839 10.339629 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310437 3.326625 0.000000 34 H 9.860058 2.569549 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677295 0.000000 36 H 9.885680 2.507715 4.711257 4.520810 1.771418 37 H 8.977983 2.481678 4.887658 4.824470 1.768631 38 H 8.661118 4.021567 2.530841 3.477142 3.441560 39 H 10.395787 4.260716 4.486806 4.652138 3.443777 40 H 13.880480 4.514213 6.118361 4.702369 6.481123 41 H 12.868364 5.748880 6.554733 6.208334 5.498374 42 H 11.904219 4.686793 3.636821 2.543241 6.701902 43 H 6.621750 5.159313 4.589507 5.146988 5.893666 44 H 11.355668 6.844798 4.764699 5.173443 7.097974 45 H 4.571688 6.838859 5.867987 6.893407 6.637284 46 H 4.588434 5.533687 4.471913 5.918525 3.687631 47 H 2.665328 8.940389 7.657958 8.959213 8.104048 48 H 2.666965 8.006615 6.670049 8.255225 5.947819 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785409 0.000000 39 H 3.030788 4.588941 2.400737 0.000000 40 H 5.012711 6.203710 5.973805 4.938234 0.000000 41 H 4.425035 6.191366 4.726534 2.496964 4.284237 42 H 6.213050 6.990955 4.555214 5.339175 4.216678 43 H 6.831245 5.669367 6.558934 8.232592 9.327581 44 H 7.099288 8.264029 3.743431 4.593959 6.582541 45 H 7.975084 6.751389 7.385573 9.197411 11.158008 46 H 5.407579 4.834058 4.361630 5.890341 9.428258 47 H 9.673623 8.510774 8.750563 10.620946 13.245280 48 H 7.710639 7.101342 6.423468 7.945969 11.846211 41 42 43 44 45 41 H 0.000000 42 H 6.129693 0.000000 43 H 10.390223 7.451976 0.000000 44 H 5.497808 4.153381 9.283155 0.000000 45 H 11.556144 9.167823 2.260226 10.223805 0.000000 46 H 8.356577 8.027202 4.769052 7.688048 4.279919 47 H 13.081589 11.124415 4.703253 11.485161 2.451354 48 H 10.378816 10.227762 6.322892 9.316656 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463722729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065403485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2791 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2396 767. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 -0.000003484 -0.000002095 2 9 0.000000225 -0.000003830 -0.000001292 3 9 0.000000431 -0.000000406 -0.000001536 4 8 -0.000000064 0.000001525 0.000000561 5 7 -0.000000599 -0.000001931 0.000002575 6 7 0.000000450 0.000000305 -0.000001284 7 7 -0.000001234 -0.000000212 0.000003977 8 7 -0.000001397 -0.000002355 0.000004832 9 7 -0.000000145 0.000005704 0.000001733 10 6 0.000000069 -0.000000349 -0.000000261 11 6 0.000000535 -0.000000697 -0.000002136 12 6 -0.000000345 -0.000001999 0.000001286 13 6 0.000000188 -0.000000327 -0.000000691 14 6 0.000000936 0.000001044 -0.000003473 15 6 0.000000305 -0.000001185 -0.000001723 16 6 0.000000223 -0.000002067 -0.000001066 17 6 0.000000080 0.000001277 -0.000000414 18 6 0.000000327 -0.000000602 -0.000001000 19 6 0.000000238 -0.000002165 -0.000001462 20 6 0.000000293 0.000001342 -0.000000629 21 6 -0.000001103 -0.000003247 0.000003653 22 6 0.000000314 -0.000002486 -0.000001533 23 6 0.000000265 -0.000000381 -0.000001421 24 6 0.000000152 0.000000752 -0.000000413 25 6 -0.000001162 -0.000000886 0.000005157 26 6 -0.000000003 0.000000025 -0.000000457 27 6 0.000000060 0.000002733 0.000000171 28 6 -0.000000014 0.000001326 0.000000243 29 6 -0.000000063 0.000003997 0.000000607 30 6 0.000000024 0.000003326 0.000000695 31 6 -0.000000303 0.000004562 0.000001365 32 1 0.000000593 -0.000002021 -0.000002772 33 1 -0.000000507 -0.000001720 0.000001750 34 1 -0.000000304 -0.000003513 0.000000614 35 1 0.000000803 0.000002354 -0.000002791 36 1 0.000000993 0.000001363 -0.000003684 37 1 0.000001267 0.000000753 -0.000004818 38 1 -0.000000458 0.000001480 0.000001858 39 1 0.000000067 0.000002645 0.000000100 40 1 0.000000329 -0.000003508 -0.000001891 41 1 0.000000242 0.000002664 -0.000000504 42 1 -0.000000930 -0.000004727 0.000002905 43 1 0.000000184 -0.000003507 -0.000001404 44 1 -0.000001594 0.000000330 0.000006258 45 1 0.000000166 -0.000001451 -0.000000830 46 1 0.000000131 0.000003225 -0.000000009 47 1 -0.000000021 0.000000804 0.000000227 48 1 -0.000000054 0.000005520 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000054 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.18D-11 DEPred=-3.15D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.74800527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43860 0.56140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11425 A50 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00001 0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00001 0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00001 -0.00001 0.00000 -1.01574 D11 1.05764 0.00000 0.00001 -0.00001 0.00000 1.05764 D12 3.12705 0.00000 0.00001 -0.00001 0.00000 3.12706 D13 1.96348 0.00000 0.00001 -0.00001 0.00000 1.96348 D14 -2.24633 0.00000 0.00001 -0.00001 0.00000 -2.24633 D15 -0.17691 0.00000 0.00001 -0.00001 0.00000 -0.17691 D16 -0.02216 -0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00416 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00001 -0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00001 -0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00001 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00001 -0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00001 -0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00001 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00001 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00001 -0.00000 0.00001 1.85360 D64 -1.27818 0.00000 0.00001 -0.00000 0.00001 -1.27817 D65 -2.27089 0.00000 0.00001 -0.00000 0.00001 -2.27088 D66 0.88052 0.00000 0.00001 -0.00000 0.00001 0.88053 D67 -0.17795 0.00000 0.00001 -0.00000 0.00001 -0.17794 D68 2.97346 0.00000 0.00001 -0.00000 0.00001 2.97347 D69 0.00665 -0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00002 0.00001 0.00003 -3.03715 D90 0.10461 0.00000 0.00002 0.00001 0.00003 0.10464 D91 0.10997 0.00000 0.00002 0.00001 0.00003 0.11001 D92 -3.03142 0.00000 0.00002 0.00001 0.00003 -3.03139 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.604035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589736 2.604819 2 9 0 -3.553212 -0.922572 1.742787 3 9 0 -6.929471 -0.949141 -1.488809 4 8 0 -0.781923 0.296167 -1.225496 5 7 0 -2.162958 1.985912 0.796590 6 7 0 1.557648 -1.052118 0.242967 7 7 0 -1.952308 2.722397 -0.314899 8 7 0 -3.770000 3.465090 0.788656 9 7 0 8.637554 0.813717 -1.740340 10 6 0 -1.499928 -0.193393 -0.121942 11 6 0 -0.867510 -1.557393 0.270767 12 6 0 -1.362005 0.809635 1.042955 13 6 0 -2.968105 -0.399165 -0.485151 14 6 0 -0.773081 -2.484151 -0.937947 15 6 0 0.486262 -1.378413 0.890783 16 6 0 -3.928669 -0.756603 0.453169 17 6 0 -3.409643 -0.235984 -1.795242 18 6 0 2.649078 -0.943737 1.072462 19 6 0 -5.261913 -0.947327 0.151716 20 6 0 -4.738703 -0.418102 -2.151153 21 6 0 -3.256400 2.432417 1.429527 22 6 0 2.388544 -1.197900 2.391560 23 6 0 -5.642527 -0.770700 -1.166584 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940959 3.596731 -0.270636 26 6 0 5.117475 -0.564235 1.250489 27 6 0 4.009603 -0.218066 -0.859903 28 6 0 6.324768 -0.207241 0.682288 29 6 0 5.212680 0.139730 -1.438535 30 6 0 6.379294 0.147876 -0.669331 31 6 0 7.625293 0.515443 -1.260756 32 1 0 -1.527381 -1.994834 1.021255 33 1 0 -0.315923 1.101865 1.117525 34 1 0 -1.683424 0.381068 1.987338 35 1 0 -0.090134 -2.060889 -1.669895 36 1 0 -1.751066 -2.613714 -1.398579 37 1 0 -0.399897 -3.460452 -0.633879 38 1 0 -1.005497 1.237540 -1.313781 39 1 0 -2.679807 0.034307 -2.543598 40 1 0 -5.973247 -1.219415 0.915823 41 1 0 -5.075237 -0.290693 -3.168996 42 1 0 -3.627188 1.983683 2.335876 43 1 0 3.062512 -1.175396 3.230308 44 1 0 -3.059313 4.354092 -1.027048 45 1 0 5.093033 -0.845686 2.293864 46 1 0 3.100944 -0.226639 -1.443256 47 1 0 7.228200 -0.204269 1.274654 48 1 0 5.256822 0.414269 -2.482563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531204 4.239820 6.277935 0.000000 5 N 4.945552 3.359669 6.046258 2.975117 0.000000 6 N 2.557851 5.327957 8.662612 3.073735 4.835186 7 N 5.860534 4.481380 6.295269 2.843515 1.349886 8 N 7.010926 4.495436 5.886811 4.798696 2.184174 9 N 9.332348 12.796939 15.668542 9.447723 11.156214 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809158 12 C 3.549327 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824839 14 C 3.953262 4.165813 6.368740 2.795162 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283214 16 C 5.204053 1.353378 3.579548 3.718636 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311582 5.640446 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787720 3.382629 5.782998 4.211382 1.339997 22 C 1.711771 5.983408 10.096760 5.036585 5.778993 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608436 11.058021 5.102000 6.627952 25 C 6.977620 4.985261 6.169045 4.057945 2.083026 26 C 4.699344 8.692041 12.360454 6.455516 7.727482 27 C 4.960115 8.029103 10.981500 4.832889 6.760325 28 C 6.069808 9.960464 13.451354 7.375508 8.767239 29 C 6.275435 9.385635 12.190980 6.000427 7.924910 30 C 6.751811 10.277103 13.379022 7.184312 8.859874 31 C 8.175440 11.663967 14.630044 8.410149 10.109639 32 H 2.791835 2.402987 6.047849 3.294280 4.037421 33 H 3.250100 3.869023 7.398555 2.521121 2.072698 34 H 3.180976 2.292463 6.432267 3.337995 2.055081 35 H 4.379217 4.993503 6.931472 2.496353 5.172692 36 H 4.822952 3.996982 5.440112 3.071905 5.113216 37 H 3.908816 4.693907 7.047902 3.822059 5.900635 38 H 5.136290 4.527643 6.317095 0.971578 2.520603 39 H 6.388345 4.477896 4.487694 2.325495 3.902915 40 H 6.928410 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749120 5.421270 42 H 5.646098 2.967077 5.842494 4.860721 2.124471 43 H 2.444569 6.785606 11.052647 6.066248 6.574373 44 H 7.932427 5.979892 6.581460 4.657536 3.120478 45 H 4.431104 8.664130 12.603965 6.942970 7.931531 46 H 4.882443 7.410329 10.056506 3.923952 6.133592 47 H 6.770411 10.815449 14.444072 8.406143 9.655013 48 H 7.094786 9.861918 12.302527 6.169328 8.262932 6 7 8 9 10 6 N 0.000000 7 N 5.184396 0.000000 8 N 7.006195 2.252428 0.000000 9 N 7.585507 10.854498 12.937271 0.000000 10 C 3.196769 2.956977 4.400786 10.315136 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553938 2.418860 3.593681 10.379688 1.543397 13 C 4.630221 3.287093 4.147057 11.736180 1.526371 14 C 2.979526 5.374654 6.881580 10.003990 2.538059 15 C 1.293832 4.921071 6.448699 8.841482 2.524843 16 C 5.498290 4.074233 4.237973 12.852523 2.558660 17 C 5.430870 3.614866 4.528171 12.092967 2.539441 18 C 1.375147 6.044672 7.792487 6.845607 4.382222 19 C 6.820976 4.963677 4.701161 14.137763 3.846536 20 C 6.765931 4.582419 4.965888 13.439137 3.828558 21 C 6.060112 2.197218 1.319437 12.415087 3.519535 22 C 2.308266 6.444893 7.889261 7.756889 4.737820 23 C 7.342244 5.152165 5.027050 14.379161 4.311112 24 C 2.445947 6.802152 8.711628 5.379323 5.490859 25 C 6.489457 1.320549 1.351569 11.998632 4.057552 26 C 3.731689 7.951995 9.769133 4.820246 6.768391 27 C 2.814969 6.669912 8.763880 4.822621 5.558788 28 C 4.861302 8.836693 10.742517 3.501494 7.865929 29 C 4.196095 7.698686 9.833968 3.503585 6.848612 30 C 5.051787 8.727507 10.776725 2.586531 7.905583 31 C 6.444746 9.873993 11.947937 1.159155 9.223286 32 H 3.318410 4.921193 5.907132 10.901388 2.133739 33 H 2.985759 2.712143 4.198051 9.402934 2.148450 34 H 3.949860 3.294604 3.911755 10.982047 2.193795 35 H 2.718795 5.308816 7.079712 9.189171 2.805569 36 H 4.010093 5.448755 6.768452 10.944748 2.747876 37 H 3.225045 6.382738 7.832261 10.058245 3.485085 38 H 3.773024 2.024603 4.126099 9.661781 1.926789 39 H 5.186645 3.566816 4.905375 11.372571 2.703401 40 H 7.562744 5.763723 5.178325 14.988807 4.705344 41 H 7.497761 5.193964 5.610040 13.831175 4.698599 42 H 6.362301 3.221417 2.146823 12.977221 3.912258 43 H 3.347241 7.273906 8.612723 7.729489 5.746109 44 H 7.221937 2.096436 2.142938 12.241721 4.891883 45 H 4.092401 8.317073 9.970045 5.620680 7.051861 46 H 2.430335 5.958637 8.112962 5.641334 4.786961 47 H 5.825666 9.765950 11.604343 3.480340 8.839163 48 H 4.823142 7.873867 10.074319 3.484221 7.182998 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377668 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792505 2.524201 3.430300 5.995369 5.368444 22 C 3.902421 4.462685 6.132466 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915481 5.510360 6.982246 5.285705 3.572123 25 C 5.581873 3.462156 4.001742 6.490156 6.151975 26 C 6.145427 6.626783 8.271415 6.570691 4.715974 27 C 5.182513 5.790614 6.990111 5.292948 4.101858 28 C 7.329470 7.762126 9.367884 7.628167 5.958462 29 C 6.539927 7.059252 8.253762 6.554744 5.483567 30 C 7.503859 7.955976 9.365204 7.626020 6.284214 31 C 8.875242 9.282519 10.661058 8.923814 7.692956 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158542 2.616618 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421653 2.686497 3.747834 3.732112 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580453 5.721830 3.413911 5.319528 6.971026 42 H 4.941631 2.860260 3.751073 6.231002 5.505675 43 H 4.934560 5.319889 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007909 45 H 6.334629 6.780294 8.538399 6.894959 4.845078 46 H 4.522987 5.212775 6.146632 4.512180 3.689293 47 H 8.269175 8.652936 10.348890 8.608946 6.854174 48 H 6.998266 7.509625 8.502986 6.866324 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188434 6.811797 4.132499 4.810816 22 C 6.622635 7.216202 1.368392 7.975537 8.487755 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707615 1.466548 9.219148 9.076528 25 C 4.522276 4.151360 7.325864 5.119929 4.784047 26 C 9.083251 9.060683 2.503737 10.444413 10.427693 27 C 8.064139 7.477994 2.472177 9.355010 8.845349 28 C 10.270700 10.044787 3.768999 11.622410 11.422489 29 C 9.377964 8.637873 3.748474 10.650244 9.992448 30 C 10.408275 9.860949 4.259104 11.721403 11.230583 31 C 11.749455 11.073398 5.686460 13.046642 12.431119 32 H 2.760820 3.816951 4.306999 3.974935 4.781511 33 H 4.116698 4.454790 3.602464 5.440110 5.705746 34 H 2.947727 4.203391 4.621978 4.235531 5.205815 35 H 4.576343 3.790136 4.033837 5.595139 4.953741 36 H 3.408780 2.926058 5.315651 4.184053 3.783259 37 H 4.576538 4.561197 4.306008 5.529209 5.512100 38 H 3.955206 2.860594 4.879349 5.003839 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144235 40 H 2.146751 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338359 4.694718 7.039710 4.004210 5.209363 43 H 7.534223 8.247875 2.209274 8.878390 9.507501 44 H 5.391291 4.667081 8.066019 5.860543 5.182451 45 H 9.207997 9.454524 2.733926 10.574689 10.798335 46 H 7.300188 6.520102 2.654665 8.544045 7.873871 47 H 11.200698 11.071990 4.642849 12.562486 12.449443 48 H 9.714047 8.717962 4.613318 10.928731 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763754 8.794372 0.000000 24 C 7.858207 2.533826 9.730167 0.000000 25 C 2.084631 7.647181 5.213026 8.084689 0.000000 26 C 8.895716 3.025002 11.030073 1.398391 9.195968 27 C 8.066061 3.762967 9.672800 1.398285 7.950486 28 C 9.966190 4.404188 12.122374 2.416914 10.061410 29 C 9.230791 4.943139 10.896713 2.417045 8.932898 30 C 10.122793 5.206366 12.067113 2.792794 9.945888 31 C 11.372056 6.610484 13.330344 4.220170 11.050808 32 H 4.770403 4.224608 4.818669 5.677302 5.910397 33 H 3.242548 3.771767 6.090678 4.619532 3.878423 34 H 2.644511 4.386053 5.191174 5.900072 4.125571 35 H 6.310424 4.835702 5.722497 4.811632 6.487973 36 H 5.977260 5.788442 4.312074 6.337265 6.423217 37 H 6.866087 4.695512 5.916392 5.335336 7.509512 38 H 3.744333 5.583944 5.055368 5.570194 3.224895 39 H 4.676442 7.180690 3.364805 7.310545 4.233842 40 H 4.580505 8.491044 2.155722 9.946753 5.813580 41 H 5.645343 9.351515 2.135856 9.737064 5.297895 42 H 1.077179 6.805484 4.890341 8.200911 3.141137 43 H 7.495851 1.076215 9.760847 2.939877 8.430390 44 H 3.125130 8.496508 5.740728 8.695968 1.076922 45 H 9.011441 2.729077 11.279742 2.155586 9.531882 46 H 7.465874 4.019536 8.764749 2.137951 7.245536 47 H 10.812166 5.065278 13.112440 3.397099 10.965734 48 H 9.583962 5.880746 11.042272 3.397311 9.067762 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684662 4.935850 6.782475 6.166408 6.994918 34 H 6.905706 6.393458 8.135134 7.703966 8.492331 35 H 6.155308 4.567267 7.079530 5.745963 6.908927 36 H 7.641648 6.262157 8.679874 7.488445 8.617479 37 H 6.510016 5.477942 7.585301 6.716383 7.679760 38 H 6.878420 5.241757 7.733335 6.315573 7.492518 39 H 8.692006 6.902661 9.568023 7.970171 9.251653 40 H 11.115097 10.188876 12.341807 11.511526 12.528666 41 H 11.112967 9.373979 12.033264 10.441311 11.732303 42 H 9.172736 8.566287 10.323562 9.787216 10.608070 43 H 2.918231 4.306192 4.251123 5.305739 5.287653 44 H 9.810045 8.420341 10.573011 9.292795 10.339610 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310417 3.326626 0.000000 34 H 9.860040 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221813 4.677294 0.000000 36 H 9.885684 2.507716 4.711256 4.520810 1.771418 37 H 8.977995 2.481677 4.887658 4.824468 1.768631 38 H 8.661107 4.021567 2.530843 3.477142 3.441561 39 H 10.395781 4.260713 4.486808 4.652140 3.443778 40 H 13.880473 4.514213 6.118361 4.702369 6.481129 41 H 12.868360 5.748876 6.554734 6.208336 5.498376 42 H 11.904194 4.686792 3.636820 2.543241 6.701904 43 H 6.621749 5.159313 4.589509 5.146986 5.893664 44 H 11.355644 6.844795 4.764700 5.173443 7.097975 45 H 4.571688 6.838856 5.868010 6.893422 6.637268 46 H 4.588434 5.533689 4.471856 5.918484 3.687658 47 H 2.665327 8.940387 7.657967 8.959217 8.104037 48 H 2.666965 8.006618 6.670001 8.255188 5.947839 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785410 0.000000 39 H 3.030782 4.588938 2.400736 0.000000 40 H 5.012717 6.203713 5.973802 4.938234 0.000000 41 H 4.425032 6.191364 4.726532 2.496964 4.284237 42 H 6.213054 6.990955 4.555216 5.339181 4.216678 43 H 6.831244 5.669366 6.558941 8.232594 9.327579 44 H 7.099285 8.264028 3.743430 4.593962 6.582532 45 H 7.975071 6.751368 7.385594 9.197417 11.158012 46 H 5.407599 4.834100 4.361587 5.890325 9.428245 47 H 9.673615 8.510763 8.750575 10.620949 13.245281 48 H 7.710655 7.101378 6.423431 7.945954 11.846198 41 42 43 44 45 41 H 0.000000 42 H 6.129701 0.000000 43 H 10.390224 7.451972 0.000000 44 H 5.497809 4.153381 9.283160 0.000000 45 H 11.556148 9.167844 2.260233 10.223840 0.000000 46 H 8.356567 8.027149 4.769048 7.687983 4.279918 47 H 13.081591 11.124422 4.703257 11.485182 2.451355 48 H 10.378806 10.227710 6.322889 9.316590 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469556501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071237183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2250 86. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000003541 -0.000002081 2 9 0.000000188 -0.000003777 -0.000001416 3 9 0.000000373 -0.000000415 -0.000001590 4 8 -0.000000097 0.000001373 0.000000541 5 7 -0.000000951 -0.000001905 0.000003088 6 7 0.000000299 0.000000141 -0.000001291 7 7 -0.000000904 -0.000000341 0.000003988 8 7 -0.000001335 -0.000002574 0.000005032 9 7 -0.000000296 0.000005650 0.000001796 10 6 0.000000037 -0.000000413 -0.000000219 11 6 0.000000474 -0.000000701 -0.000002132 12 6 -0.000000417 -0.000001963 0.000001223 13 6 0.000000109 -0.000000425 -0.000000487 14 6 0.000000934 0.000001056 -0.000003413 15 6 0.000000494 -0.000001035 -0.000001820 16 6 0.000000208 -0.000002145 -0.000001178 17 6 0.000000198 0.000001338 -0.000000316 18 6 0.000000170 -0.000000573 -0.000001103 19 6 0.000000389 -0.000002138 -0.000001463 20 6 0.000000189 0.000001345 -0.000000747 21 6 -0.000000909 -0.000003242 0.000003331 22 6 0.000000231 -0.000002534 -0.000001377 23 6 0.000000285 -0.000000415 -0.000001169 24 6 0.000000134 0.000000756 -0.000000471 25 6 -0.000001506 -0.000000596 0.000005127 26 6 0.000000170 0.000000086 -0.000000325 27 6 0.000000099 0.000002722 -0.000000021 28 6 0.000000038 0.000001368 0.000000159 29 6 0.000000011 0.000003960 0.000000625 30 6 -0.000000108 0.000003282 0.000000704 31 6 -0.000000093 0.000004635 0.000001288 32 1 0.000000655 -0.000002005 -0.000002818 33 1 -0.000000525 -0.000001708 0.000001713 34 1 -0.000000282 -0.000003465 0.000000615 35 1 0.000000819 0.000002367 -0.000002820 36 1 0.000001000 0.000001364 -0.000003680 37 1 0.000001267 0.000000762 -0.000004834 38 1 -0.000000425 0.000001541 0.000001860 39 1 0.000000095 0.000002668 0.000000031 40 1 0.000000365 -0.000003509 -0.000001931 41 1 0.000000238 0.000002682 -0.000000553 42 1 -0.000000851 -0.000004641 0.000002727 43 1 0.000000239 -0.000003497 -0.000001337 44 1 -0.000001578 0.000000360 0.000006216 45 1 0.000000137 -0.000001400 -0.000000769 46 1 0.000000113 0.000003188 -0.000000002 47 1 -0.000000046 0.000000845 0.000000255 48 1 -0.000000065 0.000005468 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000039 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -3.14D-11 DEPred=-2.60D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.24468211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00001 -0.00001 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11001 -0.00000 0.00000 -0.00004 -0.00004 0.10996 D92 -3.03139 -0.00000 0.00000 -0.00004 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.012568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589727 2.604815 2 9 0 -3.553213 -0.922591 1.742781 3 9 0 -6.929469 -0.949142 -1.488819 4 8 0 -0.781925 0.296181 -1.225489 5 7 0 -2.162969 1.985910 0.796605 6 7 0 1.557651 -1.052116 0.242962 7 7 0 -1.952319 2.722404 -0.314879 8 7 0 -3.770015 3.465083 0.788678 9 7 0 8.637567 0.813685 -1.740346 10 6 0 -1.499930 -0.193388 -0.121940 11 6 0 -0.867508 -1.557389 0.270761 12 6 0 -1.362013 0.809634 1.042963 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484139 -0.937959 15 6 0 0.486264 -1.378409 0.890777 16 6 0 -3.928670 -0.756612 0.453164 17 6 0 -3.409643 -0.235970 -1.795241 18 6 0 2.649081 -0.943731 1.072458 19 6 0 -5.261913 -0.947338 0.151708 20 6 0 -4.738703 -0.418089 -2.151155 21 6 0 -3.256413 2.432408 1.429542 22 6 0 2.388544 -1.197890 2.391557 23 6 0 -5.642526 -0.770700 -1.166590 24 6 0 3.943394 -0.573156 0.490919 25 6 0 -2.940973 3.596734 -0.270612 26 6 0 5.117470 -0.564188 1.250499 27 6 0 4.009618 -0.218119 -0.859920 28 6 0 6.324765 -0.207202 0.682297 29 6 0 5.212697 0.139668 -1.438553 30 6 0 6.379303 0.147859 -0.669335 31 6 0 7.625304 0.515418 -1.260761 32 1 0 -1.527376 -1.994836 1.021246 33 1 0 -0.315932 1.101867 1.117537 34 1 0 -1.683432 0.381060 1.987344 35 1 0 -0.090132 -2.060870 -1.669905 36 1 0 -1.751062 -2.613702 -1.398590 37 1 0 -0.399889 -3.460440 -0.633897 38 1 0 -1.005499 1.237555 -1.313768 39 1 0 -2.679808 0.034331 -2.543595 40 1 0 -5.973246 -1.219435 0.915811 41 1 0 -5.075235 -0.290671 -3.168997 42 1 0 -3.627202 1.983666 2.335887 43 1 0 3.062511 -1.175386 3.230306 44 1 0 -3.059327 4.354100 -1.027018 45 1 0 5.093020 -0.845592 2.293886 46 1 0 3.100967 -0.226727 -1.443283 47 1 0 7.228189 -0.204192 1.274674 48 1 0 5.256849 0.414164 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945543 3.359673 6.046257 2.975118 0.000000 6 N 2.557852 5.327961 8.662614 3.073739 4.835197 7 N 5.860524 4.481385 6.295269 2.843517 1.349886 8 N 7.010918 4.495442 5.886810 4.798697 2.184174 9 N 9.332349 12.796951 15.668549 9.447736 11.156245 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549319 2.879532 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953266 4.165809 6.368739 2.795162 4.992179 15 C 1.744968 4.153439 7.799990 2.981801 4.283216 16 C 5.204051 1.353378 3.579548 3.718635 3.279799 17 C 6.195071 3.606891 3.604398 2.740931 3.634366 18 C 2.534874 6.238447 9.915079 4.311583 5.640453 19 C 6.511872 2.334905 2.339247 4.849051 4.315471 20 C 7.345989 4.101542 2.349503 4.125909 4.593790 21 C 5.787712 3.382636 5.782997 4.211383 1.339997 22 C 1.711771 5.983409 10.096760 5.036581 5.778989 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608442 11.058024 5.102004 6.627966 25 C 6.977611 4.985267 6.169046 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455511 7.727471 27 C 4.960116 8.029119 10.981509 4.832912 6.760373 28 C 6.069808 9.960465 13.451355 7.375506 8.767236 29 C 6.275437 9.385652 12.190990 6.000449 7.924960 30 C 6.751812 10.277113 13.379028 7.184323 8.859899 31 C 8.175441 11.663978 14.630051 8.410162 10.109668 32 H 2.791835 2.402985 6.047852 3.294280 4.037423 33 H 3.250090 3.869024 7.398554 2.521121 2.072697 34 H 3.180970 2.292466 6.432267 3.337996 2.055081 35 H 4.379221 4.993499 6.931469 2.496352 5.172693 36 H 4.822954 3.996976 5.440110 3.071906 5.113216 37 H 3.908823 4.693904 7.047902 3.822058 5.900636 38 H 5.136281 4.527645 6.317096 0.971578 2.520604 39 H 6.388343 4.477896 4.487694 2.325495 3.902911 40 H 6.928409 2.574598 2.601859 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749119 5.421265 42 H 5.646092 2.967082 5.842492 4.860721 2.124471 43 H 2.444568 6.785605 11.052647 6.066243 6.574369 44 H 7.932418 5.979898 6.581461 4.657538 3.120478 45 H 4.431103 8.664121 12.603961 6.942955 7.931496 46 H 4.882446 7.410354 10.056520 3.923992 6.133667 47 H 6.770410 10.815445 14.444069 8.406136 9.654996 48 H 7.094788 9.861941 12.302542 6.169361 8.263002 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006206 2.252428 0.000000 9 N 7.585508 10.854531 12.937309 0.000000 10 C 3.196775 2.956979 4.400787 10.315148 0.000000 11 C 2.477391 4.453808 5.823917 10.000649 1.553921 12 C 3.553949 2.418860 3.593682 10.379712 1.543397 13 C 4.630224 3.287095 4.147059 11.736190 1.526371 14 C 2.979522 5.374656 6.881581 10.003983 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498293 4.074236 4.237977 12.852534 2.558660 17 C 5.430873 3.614865 4.528168 12.092976 2.539440 18 C 1.375147 6.044677 7.792494 6.845608 4.382224 19 C 6.820979 4.963680 4.701165 14.137772 3.846536 20 C 6.765934 4.582417 4.965884 13.439145 3.828558 21 C 6.060123 2.197217 1.319437 12.415121 3.519536 22 C 2.308266 6.444888 7.889258 7.756890 4.737818 23 C 7.342246 5.152166 5.027050 14.379170 4.311112 24 C 2.445947 6.802165 8.711643 5.379324 5.490865 25 C 6.489467 1.320549 1.351569 11.998669 4.057553 26 C 3.731691 7.951981 9.769120 4.820246 6.768387 27 C 2.814968 6.669965 8.763935 4.822621 5.558808 28 C 4.861304 8.836688 10.742513 3.501494 7.865929 29 C 4.196094 7.698742 9.834026 3.503585 6.848632 30 C 5.051787 8.727533 10.776754 2.586531 7.905593 31 C 6.444747 9.874023 11.947972 1.159155 9.223298 32 H 3.318409 4.921195 5.907134 10.901388 2.133739 33 H 2.985773 2.712142 4.198051 9.402962 2.148451 34 H 3.949871 3.294604 3.911755 10.982069 2.193796 35 H 2.718793 5.308817 7.079713 9.189166 2.805569 36 H 4.010090 5.448757 6.768452 10.944743 2.747876 37 H 3.225038 6.382739 7.832263 10.058230 3.485085 38 H 3.773029 2.024604 4.126101 9.661799 1.926789 39 H 5.186649 3.566813 4.905370 11.372580 2.703402 40 H 7.562746 5.763727 5.178330 14.988816 4.705343 41 H 7.497763 5.193960 5.610034 13.831182 4.698599 42 H 6.362312 3.221417 2.146823 12.977253 3.912258 43 H 3.347241 7.273899 8.612718 7.729491 5.746106 44 H 7.221947 2.096436 2.142938 12.241761 4.891885 45 H 4.092404 8.317033 9.970003 5.620680 7.051849 46 H 2.430332 5.958721 8.113045 5.641334 4.786994 47 H 5.825668 9.765929 11.604322 3.480340 8.839158 48 H 4.823140 7.873947 10.074402 3.484221 7.183025 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377674 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811505 20 C 4.706361 4.807466 2.431242 4.633206 6.121752 21 C 4.792507 2.524201 3.430301 5.995369 5.368447 22 C 3.902421 4.462682 6.132464 4.768223 2.429731 23 C 5.048332 5.069751 2.784765 5.167173 6.493392 24 C 4.915482 5.510372 6.982251 5.285702 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626776 8.271412 6.570700 4.715976 27 C 5.182513 5.790653 6.990126 5.292930 4.101858 28 C 7.329472 7.762125 9.367884 7.628173 5.958463 29 C 6.539927 7.059291 8.253778 6.554727 5.483567 30 C 7.503860 7.955997 9.365213 7.626015 6.284214 31 C 8.875243 9.282541 10.661068 8.923808 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616621 34 H 2.714769 1.085744 2.893505 4.194700 3.000961 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686499 3.747833 3.732110 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721827 3.413911 5.319530 6.971027 42 H 4.941632 2.860260 3.751072 6.231002 5.505678 43 H 4.934560 5.319886 7.125692 5.813690 3.485923 44 H 6.436925 4.441727 4.784919 7.210852 7.007911 45 H 6.334633 6.780268 8.538390 6.894979 4.845081 46 H 4.522985 5.212835 6.146657 4.512147 3.689292 47 H 8.269177 8.652925 10.348886 8.608958 6.854175 48 H 6.998265 7.509678 8.503008 6.866298 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402219 4.188431 6.811804 4.132502 4.810812 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707619 1.466548 9.219152 9.076531 25 C 4.522281 4.151358 7.325869 5.119933 4.784045 26 C 9.083249 9.060680 2.503737 10.444412 10.427691 27 C 8.064154 7.478007 2.472178 9.355022 8.845360 28 C 10.270700 10.044787 3.769000 11.622411 11.422489 29 C 9.377980 8.637887 3.748474 10.650257 9.992460 30 C 10.408284 9.860956 4.259105 11.721411 11.230589 31 C 11.749464 11.073406 5.686460 13.046650 12.431127 32 H 2.760820 3.816955 4.306999 3.974936 4.781514 33 H 4.116699 4.454788 3.602472 5.440110 5.705744 34 H 2.947728 4.203390 4.621986 4.235532 5.205813 35 H 4.576339 3.790135 4.033837 5.595135 4.953740 36 H 3.408775 2.926061 5.315650 4.184049 3.783261 37 H 4.576535 4.561200 4.306006 5.529207 5.512102 38 H 3.955209 2.860595 4.879348 5.003842 4.168835 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338361 4.694714 7.039718 4.004211 5.209358 43 H 7.534222 8.247873 2.209275 8.878390 9.507500 44 H 5.391296 4.667080 8.066024 5.860548 5.182449 45 H 9.207989 9.454517 2.733927 10.574683 10.798329 46 H 7.300211 6.520123 2.654666 8.544064 7.873888 47 H 11.200694 11.071986 4.642849 12.562483 12.449440 48 H 9.714068 8.717982 4.613319 10.928749 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763752 8.794372 0.000000 24 C 7.858222 2.533826 9.730171 0.000000 25 C 2.084630 7.647177 5.213027 8.084703 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195953 27 C 8.066111 3.762969 9.672811 1.398285 7.950541 28 C 9.966188 4.404187 12.122375 2.416914 10.061405 29 C 9.230843 4.943141 10.896724 2.417045 8.932958 30 C 10.122819 5.206367 12.067120 2.792795 9.945917 31 C 11.372087 6.610485 13.330352 4.220170 11.050842 32 H 4.770405 4.224607 4.818671 5.677302 5.910399 33 H 3.242548 3.771763 6.090677 4.619547 3.878422 34 H 2.644511 4.386053 5.191173 5.900084 4.125571 35 H 6.310424 4.835705 5.722494 4.811631 6.487974 36 H 5.977260 5.788443 4.312072 6.337263 6.423219 37 H 6.866088 4.695515 5.916392 5.335329 7.509513 38 H 3.744334 5.583937 5.055370 5.570199 3.224897 39 H 4.676437 7.180688 3.364805 7.310548 4.233837 40 H 4.580509 8.491044 2.155722 9.946757 5.813585 41 H 5.645338 9.351514 2.135856 9.737067 5.297890 42 H 1.077179 6.805483 4.890339 8.200925 3.141137 43 H 7.495847 1.076215 9.760847 2.939877 8.430384 44 H 3.125130 8.496502 5.740729 8.695981 1.076922 45 H 9.011404 2.729073 11.279736 2.155586 9.531839 46 H 7.465949 4.019540 8.764766 2.137951 7.245622 47 H 10.812147 5.065277 13.112437 3.397100 10.965711 48 H 9.584035 5.880749 11.042288 3.397311 9.067849 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684653 4.935898 6.782474 6.166455 6.994942 34 H 6.905701 6.393493 8.135135 7.704001 8.492350 35 H 6.155318 4.567249 7.079537 5.745946 6.908923 36 H 7.641657 6.262142 8.679880 7.488430 8.617475 37 H 6.510029 5.477909 7.585308 6.716351 7.679748 38 H 6.878408 5.241791 7.733329 6.315607 7.492532 39 H 8.692003 6.902674 9.568022 7.970185 9.251660 40 H 11.115096 10.188888 12.341808 11.511539 12.528673 41 H 11.112966 9.373989 12.033264 10.441321 11.732309 42 H 9.172727 8.566334 10.323561 9.787265 10.608096 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810029 8.420398 10.573005 9.292857 10.339639 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310443 3.326626 0.000000 34 H 9.860061 2.569549 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677296 0.000000 36 H 9.885678 2.507716 4.711257 4.520810 1.771418 37 H 8.977981 2.481677 4.887659 4.824470 1.768631 38 H 8.661124 4.021567 2.530842 3.477142 3.441560 39 H 10.395790 4.260717 4.486806 4.652138 3.443780 40 H 13.880481 4.514213 6.118361 4.702369 6.481124 41 H 12.868366 5.748880 6.554732 6.208334 5.498376 42 H 11.904223 4.686793 3.636820 2.543240 6.701903 43 H 6.621751 5.159313 4.589504 5.146985 5.893667 44 H 11.355680 6.844798 4.764699 5.173443 7.097976 45 H 4.571688 6.838861 5.867977 6.893398 6.637289 46 H 4.588434 5.533686 4.471930 5.918536 3.687622 47 H 2.665328 8.940389 7.657953 8.959208 8.104050 48 H 2.666965 8.006614 6.670063 8.255235 5.947811 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785409 0.000000 39 H 3.030789 4.588942 2.400735 0.000000 40 H 5.012711 6.203709 5.973804 4.938234 0.000000 41 H 4.425036 6.191367 4.726532 2.496964 4.284237 42 H 6.213052 6.990955 4.555216 5.339177 4.216681 43 H 6.831246 5.669370 6.558933 8.232592 9.327579 44 H 7.099288 8.264030 3.743433 4.593958 6.582538 45 H 7.975089 6.751399 7.385568 9.197409 11.158006 46 H 5.407572 4.834046 4.361646 5.890347 9.428263 47 H 9.673626 8.510780 8.750560 10.620945 13.245278 48 H 7.710632 7.101331 6.423482 7.945975 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.390222 7.451970 0.000000 44 H 5.497805 4.153381 9.283153 0.000000 45 H 11.556143 9.167810 2.260224 10.223794 0.000000 46 H 8.356582 8.027217 4.769053 7.688073 4.279919 47 H 13.081588 11.124407 4.703253 11.485156 2.451354 48 H 10.378820 10.227777 6.322893 9.316683 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462758268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064439039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2884 1141. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000003368 -0.000002147 2 9 0.000000234 -0.000003839 -0.000001351 3 9 0.000000480 -0.000000412 -0.000001520 4 8 0.000000002 0.000001557 0.000000519 5 7 -0.000000550 -0.000001966 0.000002708 6 7 0.000000416 0.000000324 -0.000001271 7 7 -0.000001128 -0.000000209 0.000003927 8 7 -0.000001180 -0.000002410 0.000004870 9 7 -0.000000195 0.000005698 0.000001762 10 6 0.000000015 -0.000000336 -0.000000244 11 6 0.000000547 -0.000000702 -0.000002089 12 6 -0.000000366 -0.000001958 0.000001313 13 6 0.000000155 -0.000000346 -0.000000706 14 6 0.000000905 0.000001017 -0.000003508 15 6 0.000000343 -0.000001202 -0.000001682 16 6 0.000000162 -0.000002081 -0.000000997 17 6 0.000000102 0.000001278 -0.000000415 18 6 0.000000241 -0.000000577 -0.000001031 19 6 0.000000364 -0.000002156 -0.000001403 20 6 0.000000275 0.000001329 -0.000000625 21 6 -0.000001247 -0.000003355 0.000003597 22 6 0.000000368 -0.000002582 -0.000001475 23 6 0.000000171 -0.000000376 -0.000001512 24 6 0.000000212 0.000000743 -0.000000394 25 6 -0.000001378 -0.000000782 0.000005130 26 6 0.000000048 0.000000076 -0.000000418 27 6 0.000000066 0.000002720 0.000000028 28 6 -0.000000061 0.000001294 0.000000318 29 6 -0.000000104 0.000003979 0.000000644 30 6 -0.000000005 0.000003335 0.000000668 31 6 -0.000000192 0.000004576 0.000001301 32 1 0.000000596 -0.000002035 -0.000002758 33 1 -0.000000490 -0.000001731 0.000001730 34 1 -0.000000300 -0.000003518 0.000000600 35 1 0.000000809 0.000002368 -0.000002801 36 1 0.000001007 0.000001366 -0.000003673 37 1 0.000001260 0.000000773 -0.000004816 38 1 -0.000000459 0.000001480 0.000001879 39 1 0.000000064 0.000002650 0.000000117 40 1 0.000000315 -0.000003514 -0.000001896 41 1 0.000000227 0.000002671 -0.000000509 42 1 -0.000000937 -0.000004703 0.000002884 43 1 0.000000215 -0.000003511 -0.000001406 44 1 -0.000001560 0.000000326 0.000006237 45 1 0.000000150 -0.000001437 -0.000000824 46 1 0.000000126 0.000003216 0.000000009 47 1 -0.000000005 0.000000821 0.000000234 48 1 -0.000000048 0.000005509 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.41D-11 DEPred=-1.01D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.51361238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 -0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 -0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 -0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10996 0.00000 0.00000 0.00004 0.00004 0.11001 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.084616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589740 2.604818 2 9 0 -3.553210 -0.922569 1.742788 3 9 0 -6.929472 -0.949139 -1.488806 4 8 0 -0.781923 0.296164 -1.225499 5 7 0 -2.162955 1.985911 0.796588 6 7 0 1.557647 -1.052119 0.242967 7 7 0 -1.952311 2.722393 -0.314904 8 7 0 -3.769993 3.465094 0.788662 9 7 0 8.637553 0.813723 -1.740336 10 6 0 -1.499927 -0.193394 -0.121945 11 6 0 -0.867511 -1.557395 0.270765 12 6 0 -1.362003 0.809634 1.042952 13 6 0 -2.968105 -0.399165 -0.485152 14 6 0 -0.773081 -2.484153 -0.937949 15 6 0 0.486261 -1.378416 0.890782 16 6 0 -3.928669 -0.756601 0.453169 17 6 0 -3.409644 -0.235986 -1.795243 18 6 0 2.649077 -0.943738 1.072462 19 6 0 -5.261913 -0.947324 0.151717 20 6 0 -4.738705 -0.418104 -2.151152 21 6 0 -3.256392 2.432421 1.429532 22 6 0 2.388543 -1.197903 2.391559 23 6 0 -5.642528 -0.770699 -1.166582 24 6 0 3.943389 -0.573156 0.490923 25 6 0 -2.940960 3.596730 -0.270637 26 6 0 5.117474 -0.564235 1.250490 27 6 0 4.009602 -0.218066 -0.859903 28 6 0 6.324766 -0.207239 0.682290 29 6 0 5.212679 0.139732 -1.438533 30 6 0 6.379293 0.147878 -0.669329 31 6 0 7.625292 0.515448 -1.260753 32 1 0 -1.527382 -1.994835 1.021253 33 1 0 -0.315920 1.101863 1.117520 34 1 0 -1.683420 0.381067 1.987336 35 1 0 -0.090134 -2.060892 -1.669896 36 1 0 -1.751067 -2.613714 -1.398581 37 1 0 -0.399899 -3.460454 -0.633880 38 1 0 -1.005499 1.237537 -1.313787 39 1 0 -2.679808 0.034303 -2.543600 40 1 0 -5.973247 -1.219410 0.915825 41 1 0 -5.075238 -0.290696 -3.168995 42 1 0 -3.627175 1.983691 2.335885 43 1 0 3.062511 -1.175399 3.230308 44 1 0 -3.059317 4.354088 -1.027050 45 1 0 5.093031 -0.845686 2.293865 46 1 0 3.100944 -0.226640 -1.443255 47 1 0 7.228198 -0.204265 1.274656 48 1 0 5.256822 0.414270 -2.482561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531206 4.239820 6.277936 0.000000 5 N 4.945552 3.359667 6.046258 2.975119 0.000000 6 N 2.557851 5.327955 8.662611 3.073735 4.835184 7 N 5.860536 4.481375 6.295262 2.843515 1.349886 8 N 7.010925 4.495435 5.886818 4.798700 2.184174 9 N 9.332348 12.796936 15.668542 9.447722 11.156208 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549327 2.879530 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824839 14 C 3.953261 4.165814 6.368741 2.795161 4.992178 15 C 1.744967 4.153437 7.799988 2.981804 4.283213 16 C 5.204052 1.353377 3.579548 3.718636 3.279795 17 C 6.195073 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238442 9.915076 4.311583 5.640444 19 C 6.511871 2.334905 2.339247 4.849052 4.315469 20 C 7.345989 4.101543 2.349503 4.125910 4.593795 21 C 5.787717 3.382630 5.783006 4.211386 1.339997 22 C 1.711771 5.983406 10.096759 5.036587 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608434 11.058020 5.102000 6.627948 25 C 6.977621 4.985257 6.169043 4.057947 2.083026 26 C 4.699344 8.692038 12.360453 6.455516 7.727478 27 C 4.960115 8.029100 10.981500 4.832888 6.760321 28 C 6.069808 9.960461 13.451354 7.375507 8.767234 29 C 6.275435 9.385633 12.190980 6.000426 7.924905 30 C 6.751811 10.277100 13.379022 7.184311 8.859869 31 C 8.175440 11.663964 14.630044 8.410148 10.109634 32 H 2.791835 2.402987 6.047847 3.294280 4.037421 33 H 3.250102 3.869022 7.398555 2.521121 2.072698 34 H 3.180974 2.292463 6.432268 3.337995 2.055081 35 H 4.379216 4.993504 6.931474 2.496352 5.172693 36 H 4.822951 3.996985 5.440114 3.071904 5.113216 37 H 3.908815 4.693909 7.047902 3.822059 5.900635 38 H 5.136294 4.527642 6.317092 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902918 40 H 6.928408 2.574599 2.601858 5.816535 4.980625 41 H 8.294218 5.180873 2.587425 4.749120 5.421272 42 H 5.646094 2.967083 5.842510 4.860726 2.124471 43 H 2.444569 6.785603 11.052645 6.066250 6.574372 44 H 7.932429 5.979887 6.581454 4.657537 3.120478 45 H 4.431104 8.664127 12.603964 6.942970 7.931527 46 H 4.882443 7.410327 10.056507 3.923951 6.133589 47 H 6.770411 10.815446 14.444071 8.406143 9.655008 48 H 7.094786 9.861916 12.302529 6.169327 8.262927 6 7 8 9 10 6 N 0.000000 7 N 5.184397 0.000000 8 N 7.006193 2.252427 0.000000 9 N 7.585508 10.854497 12.937264 0.000000 10 C 3.196769 2.956975 4.400788 10.315134 0.000000 11 C 2.477391 4.453806 5.823917 10.000648 1.553920 12 C 3.553935 2.418860 3.593681 10.379683 1.543397 13 C 4.630220 3.287088 4.147062 11.736178 1.526371 14 C 2.979526 5.374652 6.881584 10.003991 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524843 16 C 5.498289 4.074227 4.237976 12.852522 2.558660 17 C 5.430870 3.614862 4.528179 12.092967 2.539440 18 C 1.375147 6.044674 7.792484 6.845608 4.382221 19 C 6.820976 4.963670 4.701165 14.137762 3.846536 20 C 6.765931 4.582413 4.965897 13.439138 3.828558 21 C 6.060109 2.197218 1.319437 12.415078 3.519538 22 C 2.308266 6.444896 7.889258 7.756889 4.737820 23 C 7.342244 5.152159 5.027057 14.379161 4.311112 24 C 2.445947 6.802153 8.711623 5.379323 5.490858 25 C 6.489457 1.320549 1.351569 11.998629 4.057552 26 C 3.731689 7.951996 9.769127 4.820246 6.768390 27 C 2.814969 6.669913 8.763876 4.822621 5.558787 28 C 4.861302 8.836694 10.742510 3.501494 7.865928 29 C 4.196095 7.698686 9.833963 3.503585 6.848610 30 C 5.051786 8.727507 10.776718 2.586531 7.905581 31 C 6.444746 9.873992 11.947930 1.159155 9.223284 32 H 3.318410 4.921191 5.907133 10.901389 2.133739 33 H 2.985756 2.712145 4.198050 9.402928 2.148450 34 H 3.949856 3.294604 3.911755 10.982041 2.193795 35 H 2.718795 5.308816 7.079717 9.189172 2.805569 36 H 4.010093 5.448752 6.768457 10.944749 2.747876 37 H 3.225046 6.382736 7.832264 10.058249 3.485085 38 H 3.773026 2.024603 4.126103 9.661781 1.926788 39 H 5.186645 3.566814 4.905385 11.372572 2.703401 40 H 7.562743 5.763716 5.178327 14.988806 4.705344 41 H 7.497761 5.193959 5.610051 13.831177 4.698599 42 H 6.362297 3.221418 2.146823 12.977209 3.912264 43 H 3.347241 7.273909 8.612719 7.729489 5.746109 44 H 7.221937 2.096436 2.142938 12.241721 4.891882 45 H 4.092400 8.317074 9.970038 5.620681 7.051860 46 H 2.430334 5.958637 8.112960 5.641334 4.786960 47 H 5.825666 9.765950 11.604335 3.480340 8.839162 48 H 4.823142 7.873867 10.074315 3.484221 7.182996 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377665 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706358 4.807469 2.431242 4.633205 6.121750 21 C 4.792507 2.524201 3.430307 5.995373 5.368443 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784766 5.167176 6.493390 24 C 4.915481 5.510357 6.982246 5.285705 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145427 6.626779 8.271414 6.570692 4.715974 27 C 5.182513 5.790610 6.990110 5.292949 4.101858 28 C 7.329470 7.762121 9.367883 7.628168 5.958462 29 C 6.539927 7.059248 8.253761 6.554745 5.483567 30 C 7.503859 7.955971 9.365203 7.626021 6.284214 31 C 8.875242 9.282514 10.661057 8.923815 7.692957 32 H 1.090878 2.809425 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158541 2.616618 34 H 2.714766 1.085744 2.893505 4.194698 3.000954 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421655 2.686495 3.747833 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880035 40 H 5.157410 5.039520 3.415613 5.663725 6.461513 41 H 5.580453 5.721831 3.413911 5.319528 6.971026 42 H 4.941635 2.860260 3.751083 6.231008 5.505673 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784913 7.210850 7.007910 45 H 6.334629 6.780290 8.538398 6.894960 4.845078 46 H 4.522986 5.212771 6.146632 4.512180 3.689293 47 H 8.269175 8.652931 10.348889 8.608948 6.854174 48 H 6.998265 7.509620 8.502985 6.866325 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402220 4.188443 6.811792 4.132505 4.810825 22 C 6.622633 7.216202 1.368392 7.975535 8.487754 23 C 2.358199 2.380525 8.590342 1.383466 1.382244 24 C 7.874286 7.707616 1.466548 9.219146 9.076528 25 C 4.522273 4.151361 7.325864 5.119924 4.784047 26 C 9.083250 9.060683 2.503737 10.444412 10.427693 27 C 8.064138 7.477994 2.472177 9.355009 8.845350 28 C 10.270698 10.044787 3.768999 11.622409 11.422489 29 C 9.377963 8.637873 3.748474 10.650243 9.992449 30 C 10.408274 9.860949 4.259104 11.721402 11.230584 31 C 11.749453 11.073398 5.686460 13.046641 12.431120 32 H 2.760819 3.816949 4.306999 3.974933 4.781509 33 H 4.116698 4.454790 3.602461 5.440109 5.705746 34 H 2.947727 4.203391 4.621974 4.235531 5.205816 35 H 4.576345 3.790137 4.033836 5.595142 4.953743 36 H 3.408783 2.926057 5.315651 4.184056 3.783259 37 H 4.576539 4.561197 4.306009 5.529210 5.512099 38 H 3.955204 2.860592 4.879352 5.003837 4.168831 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338370 4.694731 7.039703 4.004223 5.209378 43 H 7.534221 8.247875 2.209274 8.878388 9.507501 44 H 5.391286 4.667080 8.066021 5.860537 5.182448 45 H 9.207995 9.454524 2.733926 10.574687 10.798335 46 H 7.300187 6.520102 2.654665 8.544045 7.873872 47 H 11.200696 11.071990 4.642849 12.562484 12.449444 48 H 9.714046 8.717963 4.613319 10.928731 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763762 8.794372 0.000000 24 C 7.858201 2.533826 9.730167 0.000000 25 C 2.084631 7.647182 5.213024 8.084689 0.000000 26 C 8.895708 3.025002 11.030072 1.398391 9.195967 27 C 8.066056 3.762967 9.672800 1.398286 7.950485 28 C 9.966181 4.404188 12.122374 2.416914 10.061408 29 C 9.230784 4.943139 10.896713 2.417045 8.932897 30 C 10.122785 5.206366 12.067113 2.792794 9.945886 31 C 11.372047 6.610484 13.330344 4.220170 11.050806 32 H 4.770404 4.224608 4.818667 5.677302 5.910396 33 H 3.242546 3.771766 6.090678 4.619527 3.878424 34 H 2.644511 4.386050 5.191174 5.900066 4.125571 35 H 6.310428 4.835701 5.722499 4.811632 6.487975 36 H 5.977266 5.788442 4.312076 6.337266 6.423217 37 H 6.866090 4.695512 5.916393 5.335337 7.509512 38 H 3.744337 5.583948 5.055365 5.570196 3.224897 39 H 4.676451 7.180690 3.364805 7.310546 4.233845 40 H 4.580509 8.491042 2.155722 9.946751 5.813575 41 H 5.645354 9.351515 2.135856 9.737065 5.297896 42 H 1.077179 6.805476 4.890356 8.200902 3.141137 43 H 7.495845 1.076215 9.760846 2.939876 8.430391 44 H 3.125130 8.496510 5.740722 8.695969 1.076922 45 H 9.011433 2.729076 11.279741 2.155586 9.531881 46 H 7.465870 4.019536 8.764750 2.137951 7.245536 47 H 10.812156 5.065278 13.112439 3.397099 10.965732 48 H 9.583956 5.880746 11.042272 3.397311 9.067761 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684658 4.935844 6.782470 6.166402 6.994912 34 H 6.905700 6.393452 8.135128 7.703961 8.492325 35 H 6.155308 4.567268 7.079531 5.745964 6.908928 36 H 7.641649 6.262157 8.679875 7.488445 8.617480 37 H 6.510019 5.477944 7.585304 6.716385 7.679763 38 H 6.878422 5.241758 7.733336 6.315574 7.492519 39 H 8.692006 6.902662 9.568023 7.970172 9.251654 40 H 11.115095 10.188875 12.341806 11.511525 12.528664 41 H 11.112968 9.373981 12.033265 10.441313 11.732305 42 H 9.172725 8.566280 10.323550 9.787208 10.608059 43 H 2.918231 4.306192 4.251122 5.305739 5.287653 44 H 9.810046 8.420342 10.573012 9.292795 10.339610 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310410 3.326627 0.000000 34 H 9.860034 2.569547 1.773748 0.000000 35 H 8.144490 3.051610 4.221811 4.677293 0.000000 36 H 9.885684 2.507716 4.711256 4.520810 1.771418 37 H 8.977998 2.481677 4.887657 4.824467 1.768631 38 H 8.661107 4.021567 2.530846 3.477144 3.441561 39 H 10.395782 4.260711 4.486809 4.652140 3.443779 40 H 13.880471 4.514212 6.118361 4.702369 6.481131 41 H 12.868362 5.748874 6.554735 6.208337 5.498378 42 H 11.904182 4.686796 3.636817 2.543240 6.701909 43 H 6.621749 5.159314 4.589509 5.146983 5.893663 44 H 11.355644 6.844793 4.764701 5.173443 7.097977 45 H 4.571688 6.838857 5.868006 6.893416 6.637268 46 H 4.588434 5.533689 4.471851 5.918480 3.687658 47 H 2.665327 8.940388 7.657962 8.959211 8.104038 48 H 2.666965 8.006618 6.669995 8.255183 5.947839 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030780 4.588936 2.400734 0.000000 40 H 5.012720 6.203714 5.973799 4.938234 0.000000 41 H 4.425031 6.191363 4.726529 2.496964 4.284237 42 H 6.213063 6.990960 4.555220 5.339193 4.216690 43 H 6.831244 5.669366 6.558945 8.232595 9.327577 44 H 7.099284 8.264028 3.743431 4.593963 6.582525 45 H 7.975071 6.751369 7.385597 9.197417 11.158010 46 H 5.407599 4.834102 4.361587 5.890326 9.428244 47 H 9.673615 8.510766 8.750577 10.620950 13.245279 48 H 7.710656 7.101380 6.423431 7.945955 11.846197 41 42 43 44 45 41 H 0.000000 42 H 6.129716 0.000000 43 H 10.390224 7.451962 0.000000 44 H 5.497807 4.153381 9.283163 0.000000 45 H 11.556148 9.167832 2.260232 10.223841 0.000000 46 H 8.356568 8.027144 4.769048 7.687985 4.279918 47 H 13.081592 11.124409 4.703256 11.485182 2.451355 48 H 10.378807 10.227703 6.322889 9.316590 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469997823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071678535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2572. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2483 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2572. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3323 2919. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003556 -0.000002035 2 9 0.000000184 -0.000003780 -0.000001344 3 9 0.000000299 -0.000000415 -0.000001624 4 8 -0.000000152 0.000001407 0.000000558 5 7 -0.000001082 -0.000001905 0.000003055 6 7 0.000000254 0.000000124 -0.000001286 7 7 -0.000000911 -0.000000308 0.000003966 8 7 -0.000001538 -0.000002639 0.000004983 9 7 -0.000000303 0.000005634 0.000001802 10 6 0.000000047 -0.000000421 -0.000000152 11 6 0.000000503 -0.000000724 -0.000002177 12 6 -0.000000415 -0.000002047 0.000001175 13 6 0.000000114 -0.000000435 -0.000000463 14 6 0.000000943 0.000001106 -0.000003396 15 6 0.000000480 -0.000000993 -0.000001882 16 6 0.000000246 -0.000002097 -0.000001288 17 6 0.000000180 0.000001353 -0.000000313 18 6 0.000000260 -0.000000553 -0.000001087 19 6 0.000000224 -0.000002152 -0.000001573 20 6 0.000000172 0.000001346 -0.000000756 21 6 -0.000000790 -0.000003148 0.000003362 22 6 0.000000184 -0.000002523 -0.000001374 23 6 0.000000458 -0.000000430 -0.000000992 24 6 0.000000098 0.000000742 -0.000000525 25 6 -0.000001288 -0.000000626 0.000005168 26 6 0.000000139 0.000000101 -0.000000354 27 6 0.000000102 0.000002681 0.000000093 28 6 0.000000051 0.000001393 0.000000073 29 6 0.000000078 0.000003977 0.000000626 30 6 -0.000000114 0.000003274 0.000000741 31 6 -0.000000125 0.000004641 0.000001289 32 1 0.000000677 -0.000002030 -0.000002801 33 1 -0.000000504 -0.000001714 0.000001706 34 1 -0.000000266 -0.000003417 0.000000614 35 1 0.000000796 0.000002345 -0.000002799 36 1 0.000000985 0.000001353 -0.000003700 37 1 0.000001270 0.000000747 -0.000004840 38 1 -0.000000399 0.000001538 0.000001874 39 1 0.000000102 0.000002673 0.000000008 40 1 0.000000407 -0.000003505 -0.000001928 41 1 0.000000243 0.000002683 -0.000000554 42 1 -0.000000850 -0.000004666 0.000002721 43 1 0.000000224 -0.000003504 -0.000001339 44 1 -0.000001613 0.000000372 0.000006229 45 1 0.000000150 -0.000001404 -0.000000753 46 1 0.000000114 0.000003200 -0.000000020 47 1 -0.000000053 0.000000832 0.000000257 48 1 -0.000000069 0.000005470 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000039 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -7.28D-12 DEPred=-1.08D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.33092899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05764 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00001 -0.00001 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00003 -0.00003 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11001 -0.00000 0.00000 -0.00004 -0.00004 0.10997 D92 -3.03139 -0.00000 0.00000 -0.00004 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.051945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589723 2.604816 2 9 0 -3.553214 -0.922592 1.742781 3 9 0 -6.929468 -0.949144 -1.488822 4 8 0 -0.781925 0.296183 -1.225487 5 7 0 -2.162971 1.985910 0.796606 6 7 0 1.557652 -1.052115 0.242963 7 7 0 -1.952319 2.722405 -0.314876 8 7 0 -3.770019 3.465081 0.788676 9 7 0 8.637568 0.813680 -1.740349 10 6 0 -1.499930 -0.193387 -0.121938 11 6 0 -0.867507 -1.557387 0.270762 12 6 0 -1.362014 0.809635 1.042965 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484137 -0.937958 15 6 0 0.486265 -1.378407 0.890778 16 6 0 -3.928670 -0.756613 0.453163 17 6 0 -3.409642 -0.235970 -1.795241 18 6 0 2.649081 -0.943730 1.072459 19 6 0 -5.261913 -0.947339 0.151706 20 6 0 -4.738701 -0.418090 -2.151156 21 6 0 -3.256418 2.432406 1.429541 22 6 0 2.388545 -1.197886 2.391557 23 6 0 -5.642525 -0.770702 -1.166592 24 6 0 3.943395 -0.573155 0.490918 25 6 0 -2.940974 3.596735 -0.270611 26 6 0 5.117472 -0.564190 1.250498 27 6 0 4.009619 -0.218118 -0.859920 28 6 0 6.324767 -0.207206 0.682295 29 6 0 5.212698 0.139668 -1.438553 30 6 0 6.379304 0.147857 -0.669337 31 6 0 7.625305 0.515415 -1.260763 32 1 0 -1.527376 -1.994835 1.021248 33 1 0 -0.315934 1.101868 1.117540 34 1 0 -1.683434 0.381060 1.987345 35 1 0 -0.090132 -2.060869 -1.669904 36 1 0 -1.751061 -2.613701 -1.398588 37 1 0 -0.399888 -3.460438 -0.633896 38 1 0 -1.005499 1.237557 -1.313766 39 1 0 -2.679806 0.034332 -2.543594 40 1 0 -5.973246 -1.219438 0.915809 41 1 0 -5.075234 -0.290671 -3.168998 42 1 0 -3.627209 1.983663 2.335884 43 1 0 3.062512 -1.175382 3.230306 44 1 0 -3.059328 4.354101 -1.027017 45 1 0 5.093022 -0.845596 2.293884 46 1 0 3.100966 -0.226723 -1.443282 47 1 0 7.228191 -0.204198 1.274672 48 1 0 5.256849 0.414165 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531197 4.239820 6.277935 0.000000 5 N 4.945542 3.359674 6.046257 2.975118 0.000000 6 N 2.557852 5.327962 8.662614 3.073739 4.835199 7 N 5.860522 4.481386 6.295271 2.843517 1.349886 8 N 7.010918 4.495441 5.886807 4.798695 2.184174 9 N 9.332349 12.796953 15.668549 9.447737 11.156250 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549318 2.879532 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953266 4.165808 6.368738 2.795162 4.992178 15 C 1.744968 4.153440 7.799991 2.981801 4.283217 16 C 5.204052 1.353378 3.579548 3.718635 3.279799 17 C 6.195071 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238449 9.915079 4.311582 5.640455 19 C 6.511873 2.334905 2.339247 4.849051 4.315471 20 C 7.345989 4.101542 2.349503 4.125909 4.593790 21 C 5.787712 3.382634 5.782994 4.211382 1.339997 22 C 1.711771 5.983410 10.096761 5.036579 5.778990 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608444 11.058024 5.102004 6.627968 25 C 6.977609 4.985268 6.169047 4.057946 2.083026 26 C 4.699343 8.692042 12.360454 6.455511 7.727475 27 C 4.960116 8.029120 10.981509 4.832911 6.760375 28 C 6.069808 9.960467 13.451355 7.375507 8.767241 29 C 6.275437 9.385654 12.190990 6.000450 7.924962 30 C 6.751812 10.277115 13.379027 7.184323 8.859903 31 C 8.175441 11.663980 14.630050 8.410162 10.109672 32 H 2.791835 2.402985 6.047853 3.294280 4.037422 33 H 3.250087 3.869024 7.398554 2.521121 2.072697 34 H 3.180970 2.292465 6.432266 3.337995 2.055081 35 H 4.379222 4.993499 6.931467 2.496353 5.172693 36 H 4.822955 3.996975 5.440109 3.071907 5.113215 37 H 3.908824 4.693903 7.047901 3.822059 5.900636 38 H 5.136279 4.527645 6.317097 0.971578 2.520603 39 H 6.388343 4.477896 4.487694 2.325495 3.902911 40 H 6.928410 2.574598 2.601859 5.816535 4.980629 41 H 8.294219 5.180873 2.587425 4.749119 5.421265 42 H 5.646093 2.967080 5.842487 4.860719 2.124471 43 H 2.444568 6.785607 11.052647 6.066242 6.574369 44 H 7.932416 5.979899 6.581463 4.657537 3.120478 45 H 4.431103 8.664124 12.603961 6.942956 7.931500 46 H 4.882446 7.410354 10.056519 3.923992 6.133668 47 H 6.770410 10.815448 14.444070 8.406137 9.655001 48 H 7.094788 9.861942 12.302541 6.169361 8.263004 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006208 2.252428 0.000000 9 N 7.585508 10.854534 12.937315 0.000000 10 C 3.196775 2.956979 4.400786 10.315149 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553921 12 C 3.553951 2.418860 3.593681 10.379716 1.543397 13 C 4.630225 3.287096 4.147057 11.736191 1.526371 14 C 2.979522 5.374656 6.881580 10.003982 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498293 4.074238 4.237976 12.852535 2.558660 17 C 5.430873 3.614866 4.528165 12.092976 2.539440 18 C 1.375147 6.044677 7.792496 6.845608 4.382225 19 C 6.820980 4.963682 4.701163 14.137773 3.846536 20 C 6.765933 4.582419 4.965881 13.439144 3.828558 21 C 6.060125 2.197218 1.319437 12.415127 3.519535 22 C 2.308266 6.444887 7.889259 7.756890 4.737818 23 C 7.342246 5.152168 5.027047 14.379169 4.311112 24 C 2.445947 6.802166 8.711646 5.379324 5.490866 25 C 6.489468 1.320549 1.351569 11.998673 4.057553 26 C 3.731691 7.951984 9.769125 4.820246 6.768389 27 C 2.814968 6.669966 8.763937 4.822621 5.558809 28 C 4.861304 8.836691 10.742519 3.501494 7.865931 29 C 4.196094 7.698743 9.834029 3.503585 6.848633 30 C 5.051787 8.727535 10.776759 2.586531 7.905594 31 C 6.444747 9.874026 11.947977 1.159155 9.223299 32 H 3.318409 4.921195 5.907134 10.901388 2.133739 33 H 2.985775 2.712141 4.198051 9.402966 2.148451 34 H 3.949873 3.294604 3.911755 10.982074 2.193796 35 H 2.718792 5.308818 7.079711 9.189164 2.805568 36 H 4.010090 5.448758 6.768450 10.944741 2.747876 37 H 3.225036 6.382740 7.832261 10.058227 3.485085 38 H 3.773029 2.024604 4.126100 9.661801 1.926789 39 H 5.186648 3.566814 4.905367 11.372579 2.703402 40 H 7.562747 5.763729 5.178329 14.988817 4.705343 41 H 7.497762 5.193962 5.610031 13.831181 4.698599 42 H 6.362314 3.221417 2.146823 12.977260 3.912257 43 H 3.347241 7.273898 8.612720 7.729491 5.746106 44 H 7.221947 2.096436 2.142938 12.241764 4.891885 45 H 4.092404 8.317036 9.970010 5.620680 7.051850 46 H 2.430333 5.958720 8.113045 5.641334 4.786994 47 H 5.825668 9.765932 11.604329 3.480340 8.839160 48 H 4.823140 7.873948 10.074404 3.484222 7.183026 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377676 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868139 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792506 2.524201 3.430299 5.995368 5.368447 22 C 3.902421 4.462683 6.132465 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510375 6.982251 5.285701 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626779 8.271413 6.570699 4.715975 27 C 5.182513 5.790655 6.990126 5.292929 4.101858 28 C 7.329471 7.762129 9.367885 7.628172 5.958463 29 C 6.539927 7.059294 8.253779 6.554726 5.483567 30 C 7.503860 7.956000 9.365213 7.626014 6.284214 31 C 8.875243 9.282545 10.661069 8.923806 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714769 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421652 2.686499 3.747834 3.732109 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663717 6.461515 41 H 5.580455 5.721827 3.413911 5.319530 6.971027 42 H 4.941631 2.860260 3.751069 6.230999 5.505679 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436925 4.441727 4.784919 7.210852 7.007910 45 H 6.334633 6.780271 8.538391 6.894978 4.845080 46 H 4.522986 5.212836 6.146657 4.512147 3.689293 47 H 8.269177 8.652929 10.348887 8.608956 6.854175 48 H 6.998265 7.509680 8.503008 6.866297 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188428 6.811807 4.132499 4.810809 22 C 6.622635 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707618 1.466548 9.219152 9.076530 25 C 4.522281 4.151358 7.325870 5.119933 4.784045 26 C 9.083251 9.060681 2.503737 10.444413 10.427691 27 C 8.064155 7.478006 2.472178 9.355022 8.845359 28 C 10.270702 10.044787 3.769000 11.622412 11.422488 29 C 9.377980 8.637886 3.748474 10.650257 9.992459 30 C 10.408285 9.860956 4.259105 11.721412 11.230589 31 C 11.749466 11.073406 5.686460 13.046651 12.431126 32 H 2.760820 3.816955 4.306998 3.974936 4.781515 33 H 4.116699 4.454788 3.602474 5.440110 5.705744 34 H 2.947728 4.203389 4.621988 4.235531 5.205813 35 H 4.576338 3.790134 4.033837 5.595134 4.953738 36 H 3.408774 2.926061 5.315650 4.184047 3.783260 37 H 4.576535 4.561200 4.306005 5.529206 5.512102 38 H 3.955209 2.860595 4.879348 5.003842 4.168835 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338357 4.694710 7.039722 4.004206 5.209354 43 H 7.534223 8.247873 2.209275 8.878391 9.507500 44 H 5.391297 4.667080 8.066024 5.860549 5.182450 45 H 9.207991 9.454517 2.733927 10.574684 10.798330 46 H 7.300211 6.520122 2.654666 8.544064 7.873887 47 H 11.200696 11.071986 4.642849 12.562484 12.449440 48 H 9.714068 8.717981 4.613319 10.928749 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763749 8.794373 0.000000 24 C 7.858226 2.533826 9.730171 0.000000 25 C 2.084630 7.647176 5.213028 8.084705 0.000000 26 C 8.895711 3.025001 11.030072 1.398391 9.195957 27 C 8.066114 3.762969 9.672811 1.398285 7.950542 28 C 9.966194 4.404188 12.122375 2.416914 10.061409 29 C 9.230846 4.943141 10.896724 2.417045 8.932959 30 C 10.122825 5.206367 12.067120 2.792795 9.945920 31 C 11.372092 6.610484 13.330352 4.220170 11.050846 32 H 4.770404 4.224607 4.818672 5.677302 5.910399 33 H 3.242548 3.771763 6.090677 4.619550 3.878422 34 H 2.644511 4.386054 5.191173 5.900087 4.125571 35 H 6.310423 4.835705 5.722492 4.811630 6.487973 36 H 5.977258 5.788443 4.312071 6.337263 6.423219 37 H 6.866086 4.695515 5.916392 5.335327 7.509513 38 H 3.744333 5.583936 5.055370 5.570199 3.224896 39 H 4.676435 7.180687 3.364805 7.310547 4.233837 40 H 4.580506 8.491045 2.155722 9.946758 5.813586 41 H 5.645335 9.351514 2.135856 9.737066 5.297890 42 H 1.077179 6.805486 4.890334 8.200930 3.141137 43 H 7.495849 1.076215 9.760847 2.939877 8.430383 44 H 3.125130 8.496501 5.740731 8.695982 1.076922 45 H 9.011411 2.729074 11.279737 2.155586 9.531843 46 H 7.465950 4.019540 8.764765 2.137951 7.245621 47 H 10.812155 5.065277 13.112438 3.397100 10.965715 48 H 9.584038 5.880748 11.042287 3.397311 9.067850 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111777 8.060189 7.485674 8.364496 33 H 5.684657 4.935901 6.782479 6.166458 6.994946 34 H 6.905705 6.393495 8.135139 7.704004 8.492355 35 H 6.155317 4.567249 7.079536 5.745946 6.908922 36 H 7.641656 6.262142 8.679879 7.488430 8.617474 37 H 6.510027 5.477908 7.585305 6.716350 7.679745 38 H 6.878409 5.241791 7.733330 6.315608 7.492533 39 H 8.692002 6.902673 9.568022 7.970184 9.251660 40 H 11.115097 10.188888 12.341810 11.511539 12.528674 41 H 11.112965 9.373988 12.033264 10.441320 11.732308 42 H 9.172734 8.566337 10.323569 9.787269 10.608102 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810031 8.420398 10.573008 9.292858 10.339642 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310447 3.326625 0.000000 34 H 9.860065 2.569548 1.773748 0.000000 35 H 8.144483 3.051610 4.221816 4.677296 0.000000 36 H 9.885677 2.507716 4.711258 4.520809 1.771418 37 H 8.977978 2.481677 4.887660 4.824470 1.768631 38 H 8.661125 4.021567 2.530841 3.477142 3.441561 39 H 10.395789 4.260718 4.486806 4.652138 3.443779 40 H 13.880482 4.514214 6.118361 4.702369 6.481123 41 H 12.868365 5.748881 6.554732 6.208333 5.498374 42 H 11.904230 4.686791 3.636821 2.543241 6.701901 43 H 6.621751 5.159313 4.589504 5.146986 5.893667 44 H 11.355683 6.844798 4.764698 5.173443 7.097976 45 H 4.571688 6.838860 5.867981 6.893403 6.637287 46 H 4.588434 5.533686 4.471932 5.918538 3.687622 47 H 2.665328 8.940389 7.657958 8.959213 8.104049 48 H 2.666965 8.006614 6.670066 8.255238 5.947811 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030789 4.588942 2.400736 0.000000 40 H 5.012709 6.203708 5.973805 4.938234 0.000000 41 H 4.425035 6.191367 4.726532 2.496964 4.284237 42 H 6.213048 6.990953 4.555215 5.339173 4.216676 43 H 6.831246 5.669370 6.558931 8.232591 9.327581 44 H 7.099288 8.264030 3.743432 4.593958 6.582540 45 H 7.975088 6.751396 7.385569 9.197409 11.158008 46 H 5.407572 4.834046 4.361645 5.890345 9.428262 47 H 9.673624 8.510777 8.750561 10.620945 13.245280 48 H 7.710632 7.101330 6.423482 7.945973 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.390222 7.451974 0.000000 44 H 5.497806 4.153381 9.283152 0.000000 45 H 11.556143 9.167818 2.260224 10.223798 0.000000 46 H 8.356580 8.027219 4.769053 7.688072 4.279919 47 H 13.081588 11.124415 4.703253 11.485161 2.451354 48 H 10.378818 10.227781 6.322893 9.316683 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462561459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064242209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000003379 -0.000002147 2 9 0.000000223 -0.000003825 -0.000001385 3 9 0.000000480 -0.000000413 -0.000001520 4 8 -0.000000013 0.000001503 0.000000523 5 7 -0.000000520 -0.000001966 0.000002759 6 7 0.000000428 0.000000320 -0.000001265 7 7 -0.000001143 -0.000000247 0.000003938 8 7 -0.000001168 -0.000002390 0.000004869 9 7 -0.000000186 0.000005706 0.000001751 10 6 0.000000026 -0.000000342 -0.000000267 11 6 0.000000527 -0.000000689 -0.000002074 12 6 -0.000000373 -0.000001947 0.000001315 13 6 0.000000157 -0.000000355 -0.000000696 14 6 0.000000906 0.000001011 -0.000003495 15 6 0.000000364 -0.000001218 -0.000001689 16 6 0.000000189 -0.000002113 -0.000000968 17 6 0.000000113 0.000001285 -0.000000409 18 6 0.000000218 -0.000000581 -0.000001043 19 6 0.000000398 -0.000002153 -0.000001369 20 6 0.000000288 0.000001338 -0.000000643 21 6 -0.000001231 -0.000003335 0.000003544 22 6 0.000000364 -0.000002582 -0.000001500 23 6 0.000000129 -0.000000371 -0.000001538 24 6 0.000000190 0.000000750 -0.000000385 25 6 -0.000001436 -0.000000745 0.000005150 26 6 0.000000069 0.000000066 -0.000000403 27 6 0.000000070 0.000002733 0.000000009 28 6 -0.000000038 0.000001298 0.000000319 29 6 -0.000000113 0.000003974 0.000000627 30 6 -0.000000011 0.000003329 0.000000667 31 6 -0.000000198 0.000004571 0.000001321 32 1 0.000000599 -0.000002017 -0.000002778 33 1 -0.000000511 -0.000001723 0.000001727 34 1 -0.000000304 -0.000003524 0.000000615 35 1 0.000000822 0.000002376 -0.000002816 36 1 0.000001007 0.000001369 -0.000003668 37 1 0.000001263 0.000000773 -0.000004815 38 1 -0.000000457 0.000001488 0.000001870 39 1 0.000000063 0.000002646 0.000000114 40 1 0.000000304 -0.000003515 -0.000001894 41 1 0.000000231 0.000002668 -0.000000509 42 1 -0.000000925 -0.000004696 0.000002885 43 1 0.000000220 -0.000003508 -0.000001391 44 1 -0.000001555 0.000000318 0.000006240 45 1 0.000000147 -0.000001433 -0.000000824 46 1 0.000000127 0.000003213 0.000000011 47 1 -0.000000015 0.000000824 0.000000232 48 1 -0.000000050 0.000005508 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 3.18D-11 DEPred=-1.05D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.53073928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10997 0.00000 0.00000 0.00004 0.00004 0.11001 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.259704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589746 2.604817 2 9 0 -3.553209 -0.922565 1.742789 3 9 0 -6.929474 -0.949136 -1.488801 4 8 0 -0.781923 0.296160 -1.225503 5 7 0 -2.162951 1.985911 0.796585 6 7 0 1.557646 -1.052121 0.242966 7 7 0 -1.952311 2.722390 -0.314910 8 7 0 -3.769986 3.465097 0.788663 9 7 0 8.637550 0.813733 -1.740332 10 6 0 -1.499927 -0.193396 -0.121947 11 6 0 -0.867511 -1.557397 0.270764 12 6 0 -1.361999 0.809634 1.042948 13 6 0 -2.968105 -0.399166 -0.485152 14 6 0 -0.773083 -2.484156 -0.937950 15 6 0 0.486260 -1.378419 0.890781 16 6 0 -3.928669 -0.756598 0.453170 17 6 0 -3.409645 -0.235989 -1.795243 18 6 0 2.649076 -0.943741 1.072462 19 6 0 -5.261913 -0.947320 0.151720 20 6 0 -4.738706 -0.418105 -2.151151 21 6 0 -3.256384 2.432424 1.429532 22 6 0 2.388542 -1.197908 2.391559 23 6 0 -5.642529 -0.770697 -1.166579 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940958 3.596729 -0.270640 26 6 0 5.117472 -0.564236 1.250491 27 6 0 4.009600 -0.218062 -0.859901 28 6 0 6.324765 -0.207238 0.682291 29 6 0 5.212677 0.139738 -1.438531 30 6 0 6.379291 0.147883 -0.669326 31 6 0 7.625290 0.515455 -1.260749 32 1 0 -1.527384 -1.994836 1.021251 33 1 0 -0.315916 1.101861 1.117515 34 1 0 -1.683416 0.381067 1.987333 35 1 0 -0.090134 -2.060896 -1.669897 36 1 0 -1.751068 -2.613717 -1.398582 37 1 0 -0.399902 -3.460457 -0.633880 38 1 0 -1.005499 1.237533 -1.313792 39 1 0 -2.679810 0.034298 -2.543601 40 1 0 -5.973247 -1.219403 0.915829 41 1 0 -5.075241 -0.290699 -3.168994 42 1 0 -3.627164 1.983697 2.335888 43 1 0 3.062510 -1.175405 3.230307 44 1 0 -3.059317 4.354086 -1.027054 45 1 0 5.093030 -0.845691 2.293865 46 1 0 3.100942 -0.226635 -1.443254 47 1 0 7.228196 -0.204265 1.274658 48 1 0 5.256820 0.414279 -2.482558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945554 3.359665 6.046258 2.975120 0.000000 6 N 2.557851 5.327953 8.662611 3.073735 4.835181 7 N 5.860540 4.481372 6.295258 2.843515 1.349886 8 N 7.010926 4.495434 5.886821 4.798702 2.184174 9 N 9.332348 12.796932 15.668542 9.447720 11.156199 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549329 2.879529 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824840 14 C 3.953260 4.165816 6.368743 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204051 1.353377 3.579548 3.718636 3.279794 17 C 6.195073 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238439 9.915076 4.311583 5.640441 19 C 6.511870 2.334905 2.339247 4.849051 4.315468 20 C 7.345989 4.101543 2.349503 4.125910 4.593796 21 C 5.787718 3.382630 5.783010 4.211388 1.339997 22 C 1.711771 5.983403 10.096758 5.036589 5.778991 23 C 7.455128 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608431 11.058020 5.101999 6.627943 25 C 6.977624 4.985254 6.169041 4.057948 2.083026 26 C 4.699344 8.692035 12.360453 6.455517 7.727473 27 C 4.960115 8.029097 10.981500 4.832886 6.760313 28 C 6.069808 9.960457 13.451354 7.375507 8.767228 29 C 6.275435 9.385629 12.190981 6.000423 7.924897 30 C 6.751811 10.277096 13.379022 7.184310 8.859861 31 C 8.175440 11.663960 14.630044 8.410146 10.109625 32 H 2.791835 2.402987 6.047846 3.294280 4.037421 33 H 3.250106 3.869022 7.398555 2.521120 2.072698 34 H 3.180974 2.292463 6.432269 3.337995 2.055081 35 H 4.379215 4.993506 6.931477 2.496352 5.172693 36 H 4.822950 3.996988 5.440116 3.071902 5.113217 37 H 3.908813 4.693910 7.047903 3.822058 5.900636 38 H 5.136298 4.527641 6.317090 0.971578 2.520607 39 H 6.388346 4.477896 4.487694 2.325495 3.902920 40 H 6.928406 2.574599 2.601858 5.816535 4.980624 41 H 8.294218 5.180873 2.587425 4.749120 5.421273 42 H 5.646092 2.967085 5.842517 4.860728 2.124471 43 H 2.444569 6.785600 11.052644 6.066252 6.574372 44 H 7.932432 5.979883 6.581450 4.657538 3.120478 45 H 4.431104 8.664124 12.603963 6.942971 7.931524 46 H 4.882443 7.410324 10.056507 3.923948 6.133580 47 H 6.770412 10.815442 14.444071 8.406143 9.655002 48 H 7.094786 9.861912 12.302529 6.169324 8.262917 6 7 8 9 10 6 N 0.000000 7 N 5.184395 0.000000 8 N 7.006190 2.252427 0.000000 9 N 7.585507 10.854490 12.937252 0.000000 10 C 3.196767 2.956974 4.400790 10.315131 0.000000 11 C 2.477391 4.453805 5.823918 10.000648 1.553920 12 C 3.553931 2.418860 3.593681 10.379675 1.543397 13 C 4.630220 3.287086 4.147064 11.736177 1.526371 14 C 2.979527 5.374651 6.881586 10.003994 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074223 4.237976 12.852519 2.558660 17 C 5.430870 3.614860 4.528184 12.092967 2.539440 18 C 1.375147 6.044673 7.792480 6.845608 4.382220 19 C 6.820975 4.963666 4.701166 14.137760 3.846536 20 C 6.765931 4.582411 4.965902 13.439138 3.828558 21 C 6.060105 2.197218 1.319437 12.415066 3.519540 22 C 2.308266 6.444898 7.889256 7.756889 4.737821 23 C 7.342243 5.152156 5.027060 14.379161 4.311112 24 C 2.445947 6.802151 8.711617 5.379323 5.490857 25 C 6.489455 1.320549 1.351569 11.998621 4.057552 26 C 3.731689 7.951995 9.769121 4.820246 6.768389 27 C 2.814969 6.669907 8.763868 4.822621 5.558784 28 C 4.861302 8.836691 10.742502 3.501494 7.865926 29 C 4.196095 7.698680 9.833953 3.503585 6.848607 30 C 5.051786 8.727502 10.776709 2.586531 7.905578 31 C 6.444746 9.873986 11.947920 1.159155 9.223281 32 H 3.318410 4.921190 5.907134 10.901389 2.133739 33 H 2.985751 2.712147 4.198050 9.402918 2.148450 34 H 3.949851 3.294604 3.911754 10.982032 2.193795 35 H 2.718796 5.308815 7.079719 9.189175 2.805569 36 H 4.010094 5.448750 6.768459 10.944752 2.747875 37 H 3.225048 6.382735 7.832266 10.058254 3.485085 38 H 3.773026 2.024603 4.126105 9.661778 1.926788 39 H 5.186646 3.566814 4.905390 11.372572 2.703401 40 H 7.562743 5.763712 5.178327 14.988803 4.705344 41 H 7.497761 5.193957 5.610057 13.831178 4.698599 42 H 6.362293 3.221417 2.146823 12.977196 3.912266 43 H 3.347241 7.273912 8.612717 7.729489 5.746110 44 H 7.221937 2.096436 2.142938 12.241714 4.891882 45 H 4.092400 8.317075 9.970034 5.620681 7.051859 46 H 2.430334 5.958630 8.112952 5.641334 4.786956 47 H 5.825666 9.765948 11.604328 3.480340 8.839160 48 H 4.823142 7.873858 10.074304 3.484221 7.182993 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792508 2.524201 3.430310 5.995375 5.368442 22 C 3.902421 4.462682 6.132465 4.768221 2.429732 23 C 5.048331 5.069753 2.784766 5.167177 6.493390 24 C 4.915481 5.510351 6.982245 5.285707 3.572123 25 C 5.581873 3.462156 4.001740 6.490157 6.151977 26 C 6.145427 6.626775 8.271413 6.570693 4.715974 27 C 5.182513 5.790602 6.990108 5.292951 4.101858 28 C 7.329470 7.762116 9.367881 7.628170 5.958462 29 C 6.539927 7.059240 8.253760 6.554748 5.483567 30 C 7.503859 7.955964 9.365202 7.626024 6.284214 31 C 8.875242 9.282506 10.661055 8.923818 7.692956 32 H 1.090878 2.809426 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714766 1.085744 2.893506 4.194698 3.000952 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421656 2.686494 3.747832 3.732116 39 H 3.706557 3.898860 2.123256 3.543492 4.880035 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941636 2.860260 3.751088 6.231011 5.505671 43 H 4.934560 5.319887 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007911 45 H 6.334629 6.780287 8.538398 6.894960 4.845077 46 H 4.522986 5.212763 6.146630 4.512183 3.689293 47 H 8.269175 8.652927 10.348888 8.608949 6.854174 48 H 6.998266 7.509611 8.502983 6.866328 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402222 4.188447 6.811788 4.132508 4.810830 22 C 6.622632 7.216202 1.368392 7.975534 8.487754 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874284 7.707616 1.466548 9.219145 9.076528 25 C 4.522270 4.151362 7.325863 5.119922 4.784047 26 C 9.083248 9.060683 2.503737 10.444410 10.427693 27 C 8.064136 7.477994 2.472177 9.355007 8.845350 28 C 10.270696 10.044787 3.768999 11.622407 11.422489 29 C 9.377961 8.637873 3.748474 10.650241 9.992449 30 C 10.408271 9.860949 4.259104 11.721400 11.230584 31 C 11.749451 11.073398 5.686460 13.046639 12.431120 32 H 2.760818 3.816948 4.306999 3.974932 4.781507 33 H 4.116698 4.454790 3.602457 5.440109 5.705747 34 H 2.947728 4.203392 4.621968 4.235532 5.205817 35 H 4.576347 3.790139 4.033837 5.595144 4.953745 36 H 3.408786 2.926056 5.315651 4.184059 3.783260 37 H 4.576541 4.561196 4.306011 5.529212 5.512099 38 H 3.955203 2.860591 4.879353 5.003835 4.168830 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338375 4.694737 7.039697 4.004229 5.209385 43 H 7.534219 8.247875 2.209274 8.878386 9.507501 44 H 5.391283 4.667079 8.066020 5.860533 5.182446 45 H 9.207993 9.454524 2.733926 10.574685 10.798335 46 H 7.300185 6.520102 2.654665 8.544043 7.873872 47 H 11.200694 11.071990 4.642849 12.562482 12.449444 48 H 9.714044 8.717962 4.613319 10.928729 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763766 8.794371 0.000000 24 C 7.858194 2.533826 9.730167 0.000000 25 C 2.084631 7.647183 5.213022 8.084685 0.000000 26 C 8.895701 3.025002 11.030072 1.398391 9.195965 27 C 8.066047 3.762967 9.672800 1.398286 7.950479 28 C 9.966173 4.404188 12.122373 2.416914 10.061404 29 C 9.230774 4.943139 10.896713 2.417045 8.932890 30 C 10.122775 5.206366 12.067113 2.792794 9.945880 31 C 11.372036 6.610483 13.330344 4.220170 11.050799 32 H 4.770405 4.224608 4.818666 5.677303 5.910395 33 H 3.242546 3.771767 6.090678 4.619521 3.878425 34 H 2.644511 4.386046 5.191175 5.900060 4.125571 35 H 6.310430 4.835701 5.722502 4.811633 6.487976 36 H 5.977269 5.788441 4.312078 6.337267 6.423217 37 H 6.866091 4.695511 5.916394 5.335340 7.509512 38 H 3.744339 5.583952 5.055364 5.570196 3.224899 39 H 4.676456 7.180691 3.364805 7.310547 4.233847 40 H 4.580511 8.491040 2.155721 9.946750 5.813572 41 H 5.645359 9.351515 2.135856 9.737066 5.297897 42 H 1.077179 6.805471 4.890363 8.200893 3.141137 43 H 7.495842 1.076215 9.760845 2.939876 8.430393 44 H 3.125130 8.496512 5.740719 8.695967 1.076922 45 H 9.011428 2.729076 11.279740 2.155586 9.531880 46 H 7.465861 4.019536 8.764749 2.137951 7.245528 47 H 10.812148 5.065278 13.112439 3.397099 10.965728 48 H 9.583945 5.880746 11.042272 3.397311 9.067752 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684653 4.935835 6.782463 6.166392 6.994904 34 H 6.905694 6.393444 8.135121 7.703952 8.492317 35 H 6.155309 4.567270 7.079532 5.745966 6.908930 36 H 7.641650 6.262159 8.679876 7.488448 8.617481 37 H 6.510021 5.477949 7.585307 6.716391 7.679768 38 H 6.878423 5.241755 7.733336 6.315570 7.492516 39 H 8.692007 6.902662 9.568024 7.970172 9.251655 40 H 11.115093 10.188874 12.341804 11.511523 12.528662 41 H 11.112969 9.373982 12.033266 10.441314 11.732306 42 H 9.172716 8.566270 10.323540 9.787196 10.608047 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810045 8.420337 10.573009 9.292789 10.339605 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310401 3.326628 0.000000 34 H 9.860025 2.569548 1.773748 0.000000 35 H 8.144492 3.051610 4.221809 4.677292 0.000000 36 H 9.885686 2.507716 4.711255 4.520811 1.771418 37 H 8.978003 2.481677 4.887657 4.824466 1.768631 38 H 8.661104 4.021567 2.530847 3.477144 3.441560 39 H 10.395783 4.260709 4.486809 4.652141 3.443780 40 H 13.880469 4.514212 6.118361 4.702370 6.481134 41 H 12.868363 5.748872 6.554735 6.208338 5.498380 42 H 11.904169 4.686797 3.636816 2.543240 6.701912 43 H 6.621749 5.159314 4.589510 5.146980 5.893662 44 H 11.355638 6.844792 4.764702 5.173443 7.097978 45 H 4.571688 6.838857 5.868003 6.893411 6.637268 46 H 4.588434 5.533689 4.471840 5.918471 3.687662 47 H 2.665327 8.940388 7.657956 8.959205 8.104039 48 H 2.666965 8.006618 6.669983 8.255174 5.947843 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785409 0.000000 39 H 3.030777 4.588935 2.400733 0.000000 40 H 5.012724 6.203716 5.973798 4.938234 0.000000 41 H 4.425031 6.191362 4.726527 2.496964 4.284237 42 H 6.213068 6.990962 4.555223 5.339200 4.216696 43 H 6.831244 5.669365 6.558949 8.232596 9.327574 44 H 7.099283 8.264028 3.743433 4.593964 6.582520 45 H 7.975071 6.751370 7.385599 9.197418 11.158008 46 H 5.407601 4.834108 4.361583 5.890326 9.428243 47 H 9.673616 8.510769 8.750577 10.620951 13.245277 48 H 7.710658 7.101386 6.423426 7.945955 11.846196 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.390224 7.451956 0.000000 44 H 5.497807 4.153381 9.283166 0.000000 45 H 11.556149 9.167824 2.260232 10.223842 0.000000 46 H 8.356569 8.027134 4.769047 7.687978 4.279918 47 H 13.081593 11.124398 4.703256 11.485180 2.451355 48 H 10.378809 10.227691 6.322889 9.316582 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471083320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072764047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003547 -0.000002023 2 9 0.000000194 -0.000003794 -0.000001317 3 9 0.000000285 -0.000000416 -0.000001635 4 8 -0.000000151 0.000001459 0.000000550 5 7 -0.000001122 -0.000001924 0.000002998 6 7 0.000000228 0.000000124 -0.000001269 7 7 -0.000000896 -0.000000269 0.000003952 8 7 -0.000001557 -0.000002662 0.000004959 9 7 -0.000000311 0.000005626 0.000001814 10 6 0.000000043 -0.000000409 -0.000000113 11 6 0.000000521 -0.000000738 -0.000002177 12 6 -0.000000409 -0.000002064 0.000001163 13 6 0.000000104 -0.000000440 -0.000000452 14 6 0.000000938 0.000001114 -0.000003400 15 6 0.000000467 -0.000000971 -0.000001911 16 6 0.000000236 -0.000002059 -0.000001327 17 6 0.000000169 0.000001352 -0.000000324 18 6 0.000000304 -0.000000547 -0.000001071 19 6 0.000000176 -0.000002156 -0.000001623 20 6 0.000000161 0.000001342 -0.000000748 21 6 -0.000000786 -0.000003151 0.000003412 22 6 0.000000179 -0.000002521 -0.000001368 23 6 0.000000518 -0.000000437 -0.000000926 24 6 0.000000095 0.000000734 -0.000000542 25 6 -0.000001226 -0.000000654 0.000005164 26 6 0.000000130 0.000000113 -0.000000369 27 6 0.000000102 0.000002668 0.000000118 28 6 0.000000032 0.000001392 0.000000056 29 6 0.000000095 0.000003980 0.000000646 30 6 -0.000000105 0.000003275 0.000000750 31 6 -0.000000126 0.000004646 0.000001266 32 1 0.000000682 -0.000002044 -0.000002789 33 1 -0.000000491 -0.000001719 0.000001707 34 1 -0.000000264 -0.000003406 0.000000603 35 1 0.000000787 0.000002338 -0.000002790 36 1 0.000000981 0.000001349 -0.000003708 37 1 0.000001267 0.000000746 -0.000004841 38 1 -0.000000391 0.000001532 0.000001885 39 1 0.000000103 0.000002676 0.000000006 40 1 0.000000425 -0.000003505 -0.000001927 41 1 0.000000240 0.000002686 -0.000000554 42 1 -0.000000868 -0.000004681 0.000002734 43 1 0.000000220 -0.000003508 -0.000001348 44 1 -0.000001618 0.000000375 0.000006232 45 1 0.000000153 -0.000001406 -0.000000746 46 1 0.000000113 0.000003203 -0.000000026 47 1 -0.000000050 0.000000829 0.000000261 48 1 -0.000000070 0.000005471 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000041 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -3.59D-11 DEPred=-1.26D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.90435513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05765 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11001 -0.00000 0.00000 -0.00004 -0.00004 0.10997 D92 -3.03139 -0.00000 0.00000 -0.00004 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.487533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589717 2.604818 2 9 0 -3.553216 -0.922595 1.742780 3 9 0 -6.929466 -0.949147 -1.488826 4 8 0 -0.781925 0.296187 -1.225484 5 7 0 -2.162974 1.985910 0.796609 6 7 0 1.557652 -1.052114 0.242963 7 7 0 -1.952319 2.722408 -0.314871 8 7 0 -3.770026 3.465078 0.788675 9 7 0 8.637571 0.813671 -1.740353 10 6 0 -1.499931 -0.193385 -0.121936 11 6 0 -0.867506 -1.557385 0.270764 12 6 0 -1.362017 0.809636 1.042968 13 6 0 -2.968106 -0.399162 -0.485151 14 6 0 -0.773075 -2.484134 -0.937957 15 6 0 0.486265 -1.378404 0.890779 16 6 0 -3.928670 -0.756615 0.453162 17 6 0 -3.409641 -0.235968 -1.795241 18 6 0 2.649082 -0.943728 1.072459 19 6 0 -5.261913 -0.947343 0.151703 20 6 0 -4.738700 -0.418089 -2.151158 21 6 0 -3.256425 2.432403 1.429540 22 6 0 2.388546 -1.197882 2.391558 23 6 0 -5.642523 -0.770703 -1.166595 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940976 3.596736 -0.270609 26 6 0 5.117473 -0.564190 1.250497 27 6 0 4.009620 -0.218120 -0.859922 28 6 0 6.324768 -0.207207 0.682293 29 6 0 5.212699 0.139663 -1.438555 30 6 0 6.379306 0.147853 -0.669339 31 6 0 7.625307 0.515408 -1.260767 32 1 0 -1.527374 -1.994834 1.021249 33 1 0 -0.315937 1.101870 1.117545 34 1 0 -1.683438 0.381060 1.987347 35 1 0 -0.090132 -2.060865 -1.669903 36 1 0 -1.751060 -2.613699 -1.398587 37 1 0 -0.399885 -3.460435 -0.633896 38 1 0 -1.005499 1.237561 -1.313761 39 1 0 -2.679805 0.034336 -2.543593 40 1 0 -5.973246 -1.219444 0.915806 41 1 0 -5.075231 -0.290669 -3.169000 42 1 0 -3.627219 1.983657 2.335881 43 1 0 3.062513 -1.175376 3.230307 44 1 0 -3.059328 4.354103 -1.027014 45 1 0 5.093023 -0.845593 2.293884 46 1 0 3.100968 -0.226726 -1.443284 47 1 0 7.228193 -0.204199 1.274670 48 1 0 5.256850 0.414158 -2.482594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531194 4.239820 6.277935 0.000000 5 N 4.945540 3.359675 6.046257 2.975117 0.000000 6 N 2.557851 5.327964 8.662614 3.073739 4.835202 7 N 5.860519 4.481389 6.295275 2.843517 1.349886 8 N 7.010917 4.495443 5.886804 4.798693 2.184174 9 N 9.332349 12.796957 15.668549 9.447739 11.156258 10 C 3.792624 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549316 2.879533 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953267 4.165806 6.368736 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204052 1.353378 3.579548 3.718635 3.279799 17 C 6.195071 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238451 9.915079 4.311582 5.640458 19 C 6.511874 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125909 4.593789 21 C 5.787712 3.382634 5.782990 4.211380 1.339997 22 C 1.711771 5.983412 10.096762 5.036578 5.778991 23 C 7.455131 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608446 11.058024 5.102004 6.627973 25 C 6.977607 4.985271 6.169048 4.057944 2.083026 26 C 4.699343 8.692045 12.360454 6.455511 7.727480 27 C 4.960116 8.029123 10.981508 4.832913 6.760382 28 C 6.069808 9.960471 13.451355 7.375507 8.767246 29 C 6.275437 9.385657 12.190989 6.000451 7.924970 30 C 6.751812 10.277118 13.379027 7.184325 8.859910 31 C 8.175441 11.663984 14.630050 8.410164 10.109680 32 H 2.791836 2.402985 6.047854 3.294280 4.037422 33 H 3.250084 3.869024 7.398554 2.521121 2.072697 34 H 3.180970 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993497 6.931464 2.496353 5.172692 36 H 4.822956 3.996972 5.440107 3.071909 5.113215 37 H 3.908826 4.693901 7.047900 3.822059 5.900636 38 H 5.136276 4.527646 6.317098 0.971578 2.520602 39 H 6.388342 4.477896 4.487694 2.325495 3.902909 40 H 6.928412 2.574598 2.601859 5.816535 4.980630 41 H 8.294219 5.180873 2.587424 4.749119 5.421264 42 H 5.646094 2.967077 5.842480 4.860717 2.124471 43 H 2.444568 6.785610 11.052649 6.066240 6.574370 44 H 7.932413 5.979902 6.581467 4.657536 3.120478 45 H 4.431103 8.664126 12.603962 6.942955 7.931503 46 H 4.882446 7.410357 10.056519 3.923994 6.133675 47 H 6.770410 10.815452 14.444070 8.406137 9.655006 48 H 7.094788 9.861945 12.302540 6.169364 8.263013 6 7 8 9 10 6 N 0.000000 7 N 5.184409 0.000000 8 N 7.006210 2.252428 0.000000 9 N 7.585508 10.854540 12.937325 0.000000 10 C 3.196777 2.956980 4.400784 10.315152 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553921 12 C 3.553954 2.418860 3.593681 10.379723 1.543397 13 C 4.630225 3.287098 4.147054 11.736193 1.526371 14 C 2.979521 5.374657 6.881577 10.003979 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524844 16 C 5.498294 4.074241 4.237975 12.852537 2.558660 17 C 5.430873 3.614868 4.528161 12.092976 2.539440 18 C 1.375147 6.044678 7.792500 6.845608 4.382225 19 C 6.820980 4.963685 4.701162 14.137775 3.846536 20 C 6.765933 4.582421 4.965877 13.439144 3.828558 21 C 6.060129 2.197218 1.319437 12.415137 3.519533 22 C 2.308266 6.444885 7.889261 7.756890 4.737817 23 C 7.342246 5.152171 5.027044 14.379170 4.311112 24 C 2.445947 6.802168 8.711651 5.379324 5.490867 25 C 6.489470 1.320549 1.351569 11.998681 4.057553 26 C 3.731691 7.951985 9.769131 4.820246 6.768390 27 C 2.814968 6.669970 8.763944 4.822622 5.558811 28 C 4.861304 8.836694 10.742526 3.501494 7.865932 29 C 4.196094 7.698748 9.834037 3.503585 6.848636 30 C 5.051787 8.727540 10.776768 2.586531 7.905597 31 C 6.444747 9.874031 11.947987 1.159155 9.223302 32 H 3.318409 4.921196 5.907133 10.901387 2.133739 33 H 2.985779 2.712140 4.198051 9.402975 2.148451 34 H 3.949878 3.294604 3.911755 10.982082 2.193796 35 H 2.718792 5.308818 7.079709 9.189162 2.805568 36 H 4.010089 5.448760 6.768447 10.944739 2.747876 37 H 3.225034 6.382740 7.832260 10.058222 3.485085 38 H 3.773029 2.024604 4.126097 9.661803 1.926789 39 H 5.186647 3.566814 4.905363 11.372578 2.703402 40 H 7.562748 5.763733 5.178329 14.988819 4.705343 41 H 7.497762 5.193964 5.610026 13.831179 4.698599 42 H 6.362319 3.221417 2.146823 12.977272 3.912254 43 H 3.347241 7.273895 8.612721 7.729491 5.746106 44 H 7.221948 2.096436 2.142938 12.241771 4.891885 45 H 4.092404 8.317036 9.970014 5.620680 7.051851 46 H 2.430333 5.958726 8.113052 5.641334 4.786997 47 H 5.825668 9.765934 11.604336 3.480340 8.839161 48 H 4.823140 7.873955 10.074414 3.484222 7.183029 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857113 4.479932 17 C 3.532275 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369269 2.442874 4.868137 5.811506 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792505 2.524201 3.430296 5.995366 5.368448 22 C 3.902421 4.462684 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510380 6.982252 5.285700 3.572124 25 C 5.581874 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626784 8.271414 6.570698 4.715975 27 C 5.182513 5.790662 6.990128 5.292927 4.101858 28 C 7.329471 7.762134 9.367886 7.628170 5.958463 29 C 6.539927 7.059301 8.253780 6.554724 5.483567 30 C 7.503860 7.956006 9.365215 7.626012 6.284214 31 C 8.875243 9.282552 10.661070 8.923804 7.692957 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714770 1.085744 2.893504 4.194700 3.000965 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421652 2.686500 3.747835 3.732108 39 H 3.706562 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751064 6.230996 5.505681 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436925 4.441727 4.784920 7.210852 7.007910 45 H 6.334633 6.780274 8.538392 6.894977 4.845080 46 H 4.522986 5.212843 6.146658 4.512145 3.689293 47 H 8.269177 8.652934 10.348888 8.608955 6.854175 48 H 6.998265 7.509688 8.503010 6.866295 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402214 4.188423 6.811811 4.132497 4.810804 22 C 6.622637 7.216200 1.368392 7.975540 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707618 1.466548 9.219154 9.076530 25 C 4.522283 4.151357 7.325871 5.119936 4.784045 26 C 9.083253 9.060680 2.503737 10.444415 10.427691 27 C 8.064156 7.478006 2.472178 9.355024 8.845359 28 C 10.270704 10.044786 3.769000 11.622414 11.422488 29 C 9.377982 8.637887 3.748474 10.650258 9.992459 30 C 10.408287 9.860956 4.259105 11.721413 11.230588 31 C 11.749468 11.073406 5.686460 13.046653 12.431125 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602478 5.440110 5.705744 34 H 2.947727 4.203389 4.621993 4.235531 5.205812 35 H 4.576336 3.790132 4.033836 5.595131 4.953736 36 H 3.408771 2.926061 5.315649 4.184044 3.783260 37 H 4.576534 4.561200 4.306003 5.529205 5.512101 38 H 3.955210 2.860596 4.879347 5.003843 4.168837 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338352 4.694704 7.039728 4.004200 5.209346 43 H 7.534225 8.247873 2.209275 8.878393 9.507500 44 H 5.391300 4.667081 8.066024 5.860553 5.182451 45 H 9.207992 9.454517 2.733927 10.574686 10.798330 46 H 7.300212 6.520122 2.654666 8.544065 7.873886 47 H 11.200698 11.071986 4.642849 12.562486 12.449440 48 H 9.714070 8.717981 4.613319 10.928750 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780128 0.000000 23 C 4.763746 8.794373 0.000000 24 C 7.858232 2.533826 9.730171 0.000000 25 C 2.084630 7.647175 5.213029 8.084708 0.000000 26 C 8.895717 3.025001 11.030073 1.398391 9.195959 27 C 8.066121 3.762969 9.672811 1.398285 7.950547 28 C 9.966202 4.404188 12.122375 2.416914 10.061413 29 C 9.230855 4.943141 10.896724 2.417045 8.932966 30 C 10.122834 5.206367 12.067120 2.792795 9.945925 31 C 11.372102 6.610485 13.330352 4.220170 11.050853 32 H 4.770403 4.224607 4.818673 5.677301 5.910399 33 H 3.242549 3.771763 6.090677 4.619556 3.878421 34 H 2.644512 4.386057 5.191172 5.900093 4.125571 35 H 6.310421 4.835705 5.722490 4.811629 6.487972 36 H 5.977254 5.788444 4.312069 6.337262 6.423218 37 H 6.866085 4.695516 5.916391 5.335324 7.509512 38 H 3.744331 5.583933 5.055372 5.570199 3.224894 39 H 4.676430 7.180686 3.364805 7.310547 4.233835 40 H 4.580505 8.491047 2.155722 9.946759 5.813589 41 H 5.645329 9.351513 2.135856 9.737065 5.297889 42 H 1.077179 6.805491 4.890326 8.200938 3.141137 43 H 7.495852 1.076215 9.760848 2.939877 8.430382 44 H 3.125130 8.496499 5.740734 8.695984 1.076922 45 H 9.011416 2.729074 11.279737 2.155586 9.531844 46 H 7.465958 4.019540 8.764765 2.137951 7.245627 47 H 10.812163 5.065277 13.112438 3.397100 10.965719 48 H 9.584047 5.880748 11.042287 3.397311 9.067858 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111777 8.060189 7.485674 8.364495 33 H 5.684662 4.935909 6.782485 6.166467 6.994954 34 H 6.905711 6.393502 8.135146 7.704012 8.492362 35 H 6.155316 4.567247 7.079535 5.745943 6.908920 36 H 7.641655 6.262140 8.679878 7.488428 8.617472 37 H 6.510024 5.477904 7.585302 6.716345 7.679741 38 H 6.878409 5.241793 7.733330 6.315611 7.492535 39 H 8.692002 6.902672 9.568021 7.970183 9.251659 40 H 11.115099 10.188890 12.341812 11.511541 12.528676 41 H 11.112964 9.373987 12.033263 10.441319 11.732306 42 H 9.172743 8.566346 10.323579 9.787279 10.608113 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810032 8.420402 10.573011 9.292864 10.339646 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310456 3.326624 0.000000 34 H 9.860073 2.569548 1.773748 0.000000 35 H 8.144481 3.051610 4.221818 4.677297 0.000000 36 H 9.885675 2.507716 4.711258 4.520809 1.771418 37 H 8.977974 2.481677 4.887660 4.824470 1.768631 38 H 8.661127 4.021567 2.530841 3.477141 3.441562 39 H 10.395788 4.260719 4.486806 4.652137 3.443778 40 H 13.880484 4.514214 6.118361 4.702368 6.481120 41 H 12.868364 5.748883 6.554732 6.208333 5.498372 42 H 11.904242 4.686789 3.636822 2.543241 6.701899 43 H 6.621751 5.159313 4.589503 5.146989 5.893667 44 H 11.355689 6.844799 4.764698 5.173443 7.097975 45 H 4.571688 6.838860 5.867984 6.893408 6.637287 46 H 4.588434 5.533686 4.471941 5.918545 3.687619 47 H 2.665328 8.940389 7.657964 8.959219 8.104048 48 H 2.666965 8.006614 6.670076 8.255246 5.947808 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785410 0.000000 39 H 3.030791 4.588943 2.400737 0.000000 40 H 5.012706 6.203706 5.973806 4.938234 0.000000 41 H 4.425036 6.191367 4.726534 2.496964 4.284237 42 H 6.213043 6.990951 4.555212 5.339167 4.216671 43 H 6.831246 5.669370 6.558928 8.232590 9.327583 44 H 7.099289 8.264030 3.743431 4.593956 6.582544 45 H 7.975087 6.751395 7.385567 9.197408 11.158010 46 H 5.407570 4.834041 4.361649 5.890345 9.428263 47 H 9.673623 8.510774 8.750561 10.620944 13.245282 48 H 7.710629 7.101325 6.423487 7.945973 11.846217 41 42 43 44 45 41 H 0.000000 42 H 6.129683 0.000000 43 H 10.390222 7.451979 0.000000 44 H 5.497806 4.153381 9.283149 0.000000 45 H 11.556142 9.167826 2.260224 10.223797 0.000000 46 H 8.356579 8.027227 4.769053 7.688077 4.279919 47 H 13.081587 11.124426 4.703253 11.485163 2.451354 48 H 10.378817 10.227791 6.322893 9.316690 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461702094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063382826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1447 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000003389 -0.000002152 2 9 0.000000216 -0.000003813 -0.000001404 3 9 0.000000500 -0.000000411 -0.000001506 4 8 -0.000000015 0.000001453 0.000000531 5 7 -0.000000480 -0.000001939 0.000002799 6 7 0.000000457 0.000000321 -0.000001283 7 7 -0.000001161 -0.000000277 0.000003958 8 7 -0.000001137 -0.000002361 0.000004901 9 7 -0.000000173 0.000005715 0.000001737 10 6 0.000000035 -0.000000353 -0.000000321 11 6 0.000000508 -0.000000674 -0.000002071 12 6 -0.000000377 -0.000001922 0.000001327 13 6 0.000000169 -0.000000349 -0.000000710 14 6 0.000000911 0.000000998 -0.000003495 15 6 0.000000375 -0.000001239 -0.000001666 16 6 0.000000202 -0.000002150 -0.000000928 17 6 0.000000117 0.000001286 -0.000000404 18 6 0.000000177 -0.000000587 -0.000001049 19 6 0.000000442 -0.000002149 -0.000001318 20 6 0.000000306 0.000001341 -0.000000646 21 6 -0.000001248 -0.000003344 0.000003507 22 6 0.000000373 -0.000002583 -0.000001509 23 6 0.000000062 -0.000000364 -0.000001617 24 6 0.000000197 0.000000757 -0.000000361 25 6 -0.000001496 -0.000000732 0.000005144 26 6 0.000000076 0.000000053 -0.000000390 27 6 0.000000072 0.000002748 -0.000000022 28 6 -0.000000024 0.000001299 0.000000333 29 6 -0.000000124 0.000003972 0.000000612 30 6 -0.000000009 0.000003331 0.000000651 31 6 -0.000000217 0.000004561 0.000001351 32 1 0.000000592 -0.000002004 -0.000002788 33 1 -0.000000521 -0.000001718 0.000001729 34 1 -0.000000309 -0.000003541 0.000000629 35 1 0.000000830 0.000002383 -0.000002823 36 1 0.000001013 0.000001374 -0.000003658 37 1 0.000001265 0.000000775 -0.000004813 38 1 -0.000000463 0.000001494 0.000001862 39 1 0.000000060 0.000002641 0.000000120 40 1 0.000000285 -0.000003515 -0.000001893 41 1 0.000000233 0.000002665 -0.000000506 42 1 -0.000000908 -0.000004678 0.000002872 43 1 0.000000222 -0.000003505 -0.000001385 44 1 -0.000001549 0.000000317 0.000006234 45 1 0.000000144 -0.000001431 -0.000000834 46 1 0.000000127 0.000003210 0.000000017 47 1 -0.000000018 0.000000826 0.000000229 48 1 -0.000000051 0.000005508 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 2.50D-11 DEPred=-1.49D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.62196862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10997 0.00000 0.00000 0.00004 0.00004 0.11001 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.911502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589754 2.604815 2 9 0 -3.553207 -0.922560 1.742790 3 9 0 -6.929477 -0.949132 -1.488796 4 8 0 -0.781923 0.296155 -1.225507 5 7 0 -2.162946 1.985911 0.796582 6 7 0 1.557645 -1.052123 0.242966 7 7 0 -1.952310 2.722386 -0.314917 8 7 0 -3.769978 3.465100 0.788663 9 7 0 8.637547 0.813745 -1.740327 10 6 0 -1.499926 -0.193399 -0.121950 11 6 0 -0.867513 -1.557400 0.270762 12 6 0 -1.361995 0.809633 1.042944 13 6 0 -2.968106 -0.399167 -0.485153 14 6 0 -0.773084 -2.484160 -0.937950 15 6 0 0.486259 -1.378423 0.890780 16 6 0 -3.928668 -0.756595 0.453172 17 6 0 -3.409647 -0.235992 -1.795243 18 6 0 2.649075 -0.943744 1.072462 19 6 0 -5.261914 -0.947315 0.151724 20 6 0 -4.738709 -0.418107 -2.151149 21 6 0 -3.256375 2.432428 1.429532 22 6 0 2.388541 -1.197914 2.391558 23 6 0 -5.642531 -0.770695 -1.166575 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940955 3.596727 -0.270645 26 6 0 5.117471 -0.564240 1.250492 27 6 0 4.009598 -0.218056 -0.859898 28 6 0 6.324763 -0.207238 0.682293 29 6 0 5.212674 0.139746 -1.438527 30 6 0 6.379288 0.147889 -0.669323 31 6 0 7.625287 0.515464 -1.260745 32 1 0 -1.527386 -1.994837 1.021250 33 1 0 -0.315912 1.101859 1.117508 34 1 0 -1.683410 0.381068 1.987330 35 1 0 -0.090135 -2.060902 -1.669897 36 1 0 -1.751069 -2.613719 -1.398583 37 1 0 -0.399905 -3.460461 -0.633880 38 1 0 -1.005500 1.237527 -1.313799 39 1 0 -2.679811 0.034291 -2.543603 40 1 0 -5.973247 -1.219395 0.915834 41 1 0 -5.075244 -0.290702 -3.168992 42 1 0 -3.627152 1.983704 2.335891 43 1 0 3.062509 -1.175413 3.230307 44 1 0 -3.059315 4.354083 -1.027060 45 1 0 5.093030 -0.845699 2.293864 46 1 0 3.100939 -0.226627 -1.443251 47 1 0 7.228195 -0.204268 1.274659 48 1 0 5.256817 0.414293 -2.482553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945557 3.359663 6.046258 2.975121 0.000000 6 N 2.557852 5.327951 8.662611 3.073735 4.835177 7 N 5.860545 4.481368 6.295255 2.843515 1.349886 8 N 7.010927 4.495432 5.886824 4.798705 2.184174 9 N 9.332348 12.796927 15.668542 9.447717 11.156187 10 C 3.792634 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549332 2.879528 6.363946 2.397085 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165819 6.368745 2.795160 4.992179 15 C 1.744967 4.153435 7.799988 2.981806 4.283212 16 C 5.204050 1.353377 3.579548 3.718636 3.279794 17 C 6.195073 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238436 9.915075 4.311584 5.640437 19 C 6.511869 2.334906 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593797 21 C 5.787718 3.382629 5.783015 4.211391 1.339997 22 C 1.711771 5.983401 10.096756 5.036591 5.778990 23 C 7.455127 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608427 11.058020 5.101999 6.627937 25 C 6.977628 4.985251 6.169039 4.057950 2.083026 26 C 4.699344 8.692031 12.360453 6.455517 7.727469 27 C 4.960115 8.029093 10.981500 4.832883 6.760303 28 C 6.069808 9.960453 13.451353 7.375507 8.767221 29 C 6.275435 9.385624 12.190981 6.000420 7.924885 30 C 6.751811 10.277092 13.379022 7.184308 8.859851 31 C 8.175440 11.663955 14.630044 8.410144 10.109614 32 H 2.791834 2.402988 6.047844 3.294279 4.037421 33 H 3.250111 3.869022 7.398555 2.521120 2.072698 34 H 3.180975 2.292462 6.432270 3.337995 2.055081 35 H 4.379214 4.993508 6.931481 2.496351 5.172693 36 H 4.822949 3.996992 5.440119 3.071900 5.113217 37 H 3.908810 4.693913 7.047905 3.822058 5.900636 38 H 5.136303 4.527640 6.317088 0.971578 2.520608 39 H 6.388347 4.477896 4.487694 2.325495 3.902922 40 H 6.928404 2.574599 2.601857 5.816535 4.980623 41 H 8.294218 5.180873 2.587425 4.749120 5.421275 42 H 5.646091 2.967087 5.842526 4.860731 2.124471 43 H 2.444569 6.785597 11.052642 6.066255 6.574372 44 H 7.932437 5.979879 6.581446 4.657540 3.120478 45 H 4.431104 8.664121 12.603962 6.942973 7.931523 46 H 4.882443 7.410319 10.056507 3.923944 6.133568 47 H 6.770412 10.815438 14.444070 8.406143 9.654997 48 H 7.094786 9.861907 12.302529 6.169319 8.262904 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006187 2.252427 0.000000 9 N 7.585507 10.854481 12.937239 0.000000 10 C 3.196766 2.956973 4.400791 10.315127 0.000000 11 C 2.477391 4.453805 5.823919 10.000648 1.553920 12 C 3.553927 2.418860 3.593682 10.379665 1.543397 13 C 4.630219 3.287083 4.147067 11.736174 1.526371 14 C 2.979529 5.374651 6.881589 10.003997 2.538059 15 C 1.293832 4.921073 6.448697 8.841482 2.524844 16 C 5.498286 4.074220 4.237977 12.852516 2.558660 17 C 5.430870 3.614859 4.528189 12.092966 2.539440 18 C 1.375147 6.044673 7.792476 6.845607 4.382219 19 C 6.820974 4.963662 4.701167 14.137757 3.846536 20 C 6.765932 4.582409 4.965907 13.439138 3.828558 21 C 6.060101 2.197218 1.319437 12.415052 3.519542 22 C 2.308266 6.444901 7.889254 7.756889 4.737821 23 C 7.342243 5.152152 5.027064 14.379160 4.311112 24 C 2.445947 6.802148 8.711610 5.379323 5.490855 25 C 6.489453 1.320549 1.351569 11.998610 4.057552 26 C 3.731689 7.951994 9.769115 4.820246 6.768387 27 C 2.814969 6.669899 8.763858 4.822621 5.558780 28 C 4.861302 8.836688 10.742494 3.501494 7.865924 29 C 4.196095 7.698670 9.833941 3.503585 6.848603 30 C 5.051786 8.727495 10.776698 2.586531 7.905575 31 C 6.444746 9.873978 11.947907 1.159155 9.223278 32 H 3.318411 4.921189 5.907134 10.901389 2.133738 33 H 2.985745 2.712148 4.198049 9.402906 2.148450 34 H 3.949845 3.294604 3.911754 10.982021 2.193795 35 H 2.718797 5.308815 7.079722 9.189177 2.805570 36 H 4.010095 5.448748 6.768462 10.944754 2.747875 37 H 3.225051 6.382735 7.832268 10.058260 3.485085 38 H 3.773026 2.024604 4.126108 9.661773 1.926788 39 H 5.186646 3.566813 4.905396 11.372572 2.703401 40 H 7.562742 5.763708 5.178327 14.988801 4.705344 41 H 7.497762 5.193955 5.610063 13.831179 4.698599 42 H 6.362287 3.221417 2.146823 12.977179 3.912269 43 H 3.347241 7.273916 8.612715 7.729489 5.746110 44 H 7.221935 2.096436 2.142938 12.241704 4.891882 45 H 4.092400 8.317077 9.970031 5.620681 7.051859 46 H 2.430334 5.958619 8.112939 5.641334 4.786951 47 H 5.825666 9.765947 11.604321 3.480340 8.839159 48 H 4.823142 7.873846 10.074289 3.484221 7.182988 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061101 0.000000 15 C 1.499717 2.868237 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857125 4.479928 17 C 3.532271 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377657 5.854523 4.257442 2.213532 19 C 4.438145 4.369268 2.442874 4.868149 5.811501 20 C 4.706358 4.807470 2.431242 4.633207 6.121750 21 C 4.792509 2.524201 3.430313 5.995377 5.368440 22 C 3.902421 4.462681 6.132465 4.768220 2.429731 23 C 5.048331 5.069753 2.784766 5.167179 6.493390 24 C 4.915481 5.510345 6.982243 5.285708 3.572123 25 C 5.581873 3.462156 4.001740 6.490158 6.151977 26 C 6.145426 6.626770 8.271412 6.570694 4.715974 27 C 5.182513 5.790593 6.990106 5.292954 4.101858 28 C 7.329469 7.762110 9.367880 7.628171 5.958462 29 C 6.539927 7.059230 8.253757 6.554751 5.483567 30 C 7.503859 7.955956 9.365200 7.626026 6.284213 31 C 8.875242 9.282497 10.661053 8.923821 7.692956 32 H 1.090878 2.809426 2.625088 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714765 1.085744 2.893506 4.194698 3.000949 35 H 2.150346 4.149350 3.528130 1.086882 2.712023 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747831 3.732118 39 H 3.706556 3.898861 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663730 6.461512 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941638 2.860260 3.751094 6.231015 5.505669 43 H 4.934560 5.319887 7.125693 5.813687 3.485923 44 H 6.436922 4.441727 4.784910 7.210850 7.007912 45 H 6.334629 6.780285 8.538397 6.894960 4.845077 46 H 4.522986 5.212752 6.146627 4.512188 3.689293 47 H 8.269175 8.652921 10.348887 8.608950 6.854174 48 H 6.998266 7.509600 8.502980 6.866333 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402224 4.188453 6.811782 4.132510 4.810836 22 C 6.622630 7.216202 1.368392 7.975532 8.487754 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874282 7.707616 1.466548 9.219143 9.076528 25 C 4.522268 4.151363 7.325861 5.119919 4.784048 26 C 9.083246 9.060683 2.503737 10.444408 10.427694 27 C 8.064133 7.477993 2.472177 9.355005 8.845350 28 C 10.270693 10.044787 3.768999 11.622405 11.422489 29 C 9.377958 8.637872 3.748474 10.650239 9.992449 30 C 10.408269 9.860949 4.259104 11.721398 11.230584 31 C 11.749448 11.073397 5.686460 13.046637 12.431120 32 H 2.760817 3.816946 4.306999 3.974931 4.781505 33 H 4.116698 4.454791 3.602453 5.440109 5.705747 34 H 2.947728 4.203393 4.621963 4.235533 5.205818 35 H 4.576350 3.790141 4.033837 5.595148 4.953748 36 H 3.408789 2.926056 5.315651 4.184063 3.783260 37 H 4.576542 4.561196 4.306013 5.529214 5.512099 38 H 3.955202 2.860589 4.879354 5.003834 4.168828 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338380 4.694745 7.039689 4.004236 5.209394 43 H 7.534218 8.247876 2.209274 8.878384 9.507501 44 H 5.391279 4.667079 8.066020 5.860528 5.182445 45 H 9.207992 9.454525 2.733926 10.574684 10.798336 46 H 7.300182 6.520101 2.654665 8.544041 7.873872 47 H 11.200692 11.071991 4.642849 12.562480 12.449444 48 H 9.714041 8.717961 4.613319 10.928727 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763771 8.794370 0.000000 24 C 7.858186 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213020 8.084681 0.000000 26 C 8.895694 3.025002 11.030071 1.398391 9.195963 27 C 8.066035 3.762966 9.672799 1.398286 7.950470 28 C 9.966164 4.404188 12.122373 2.416914 10.061400 29 C 9.230761 4.943138 10.896712 2.417045 8.932879 30 C 10.122763 5.206366 12.067112 2.792794 9.945872 31 C 11.372023 6.610483 13.330343 4.220170 11.050789 32 H 4.770406 4.224608 4.818664 5.677303 5.910395 33 H 3.242545 3.771767 6.090678 4.619514 3.878425 34 H 2.644510 4.386043 5.191176 5.900052 4.125571 35 H 6.310432 4.835700 5.722505 4.811635 6.487977 36 H 5.977272 5.788441 4.312080 6.337268 6.423217 37 H 6.866093 4.695511 5.916395 5.335344 7.509513 38 H 3.744342 5.583955 5.055362 5.570195 3.224900 39 H 4.676461 7.180692 3.364805 7.310547 4.233850 40 H 4.580512 8.491038 2.155721 9.946748 5.813568 41 H 5.645365 9.351515 2.135856 9.737067 5.297898 42 H 1.077179 6.805465 4.890372 8.200883 3.141137 43 H 7.495839 1.076215 9.760844 2.939876 8.430395 44 H 3.125130 8.496515 5.740715 8.695965 1.076922 45 H 9.011423 2.729077 11.279739 2.155585 9.531881 46 H 7.465849 4.019536 8.764749 2.137951 7.245517 47 H 10.812139 5.065278 13.112438 3.397099 10.965725 48 H 9.583930 5.880746 11.042272 3.397311 9.067738 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111780 8.060189 7.485677 8.364497 33 H 5.684648 4.935823 6.782456 6.166380 6.994893 34 H 6.905688 6.393434 8.135113 7.703941 8.492307 35 H 6.155309 4.567273 7.079532 5.745969 6.908932 36 H 7.641650 6.262162 8.679877 7.488451 8.617483 37 H 6.510023 5.477955 7.585310 6.716398 7.679773 38 H 6.878424 5.241751 7.733336 6.315565 7.492514 39 H 8.692008 6.902662 9.568025 7.970172 9.251655 40 H 11.115091 10.188871 12.341801 11.511521 12.528660 41 H 11.112970 9.373982 12.033268 10.441315 11.732307 42 H 9.172706 8.566257 10.323528 9.787182 10.608033 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810045 8.420329 10.573007 9.292779 10.339598 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310390 3.326629 0.000000 34 H 9.860015 2.569549 1.773748 0.000000 35 H 8.144495 3.051610 4.221807 4.677291 0.000000 36 H 9.885689 2.507717 4.711254 4.520812 1.771418 37 H 8.978009 2.481677 4.887656 4.824466 1.768631 38 H 8.661101 4.021567 2.530848 3.477145 3.441560 39 H 10.395783 4.260707 4.486809 4.652142 3.443780 40 H 13.880467 4.514212 6.118361 4.702370 6.481138 41 H 12.868364 5.748870 6.554735 6.208339 5.498382 42 H 11.904154 4.686800 3.636814 2.543240 6.701915 43 H 6.621748 5.159314 4.589511 5.146977 5.893662 44 H 11.355630 6.844791 4.764703 5.173443 7.097979 45 H 4.571688 6.838857 5.868002 6.893407 6.637267 46 H 4.588434 5.533689 4.471826 5.918460 3.687666 47 H 2.665327 8.940388 7.657951 8.959198 8.104039 48 H 2.666965 8.006618 6.669969 8.255162 5.947847 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923667 4.785408 0.000000 39 H 3.030774 4.588934 2.400732 0.000000 40 H 5.012729 6.203719 5.973796 4.938234 0.000000 41 H 4.425030 6.191362 4.726526 2.496964 4.284237 42 H 6.213074 6.990965 4.555225 5.339207 4.216701 43 H 6.831243 5.669364 6.558953 8.232597 9.327572 44 H 7.099282 8.264028 3.743434 4.593966 6.582514 45 H 7.975071 6.751370 7.385602 9.197420 11.158006 46 H 5.407605 4.834116 4.361576 5.890325 9.428241 47 H 9.673617 8.510771 8.750578 10.620952 13.245275 48 H 7.710662 7.101395 6.423419 7.945954 11.846193 41 42 43 44 45 41 H 0.000000 42 H 6.129734 0.000000 43 H 10.390224 7.451950 0.000000 44 H 5.497806 4.153381 9.283169 0.000000 45 H 11.556150 9.167816 2.260233 10.223845 0.000000 46 H 8.356570 8.027122 4.769047 7.687968 4.279918 47 H 13.081594 11.124387 4.703256 11.485179 2.451355 48 H 10.378810 10.227676 6.322888 9.316569 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472475572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074156314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1630 842. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000003535 -0.000002012 2 9 0.000000199 -0.000003805 -0.000001301 3 9 0.000000261 -0.000000418 -0.000001653 4 8 -0.000000154 0.000001507 0.000000540 5 7 -0.000001170 -0.000001962 0.000002964 6 7 0.000000189 0.000000123 -0.000001246 7 7 -0.000000875 -0.000000246 0.000003938 8 7 -0.000001596 -0.000002697 0.000004919 9 7 -0.000000325 0.000005615 0.000001829 10 6 0.000000038 -0.000000397 -0.000000050 11 6 0.000000539 -0.000000752 -0.000002178 12 6 -0.000000406 -0.000002091 0.000001149 13 6 0.000000089 -0.000000452 -0.000000426 14 6 0.000000933 0.000001128 -0.000003399 15 6 0.000000464 -0.000000948 -0.000001946 16 6 0.000000224 -0.000002020 -0.000001375 17 6 0.000000166 0.000001354 -0.000000329 18 6 0.000000346 -0.000000540 -0.000001065 19 6 0.000000130 -0.000002160 -0.000001679 20 6 0.000000140 0.000001339 -0.000000749 21 6 -0.000000752 -0.000003136 0.000003442 22 6 0.000000166 -0.000002523 -0.000001357 23 6 0.000000591 -0.000000447 -0.000000828 24 6 0.000000084 0.000000726 -0.000000571 25 6 -0.000001167 -0.000000653 0.000005176 26 6 0.000000133 0.000000128 -0.000000379 27 6 0.000000103 0.000002655 0.000000144 28 6 0.000000021 0.000001395 0.000000029 29 6 0.000000115 0.000003981 0.000000665 30 6 -0.000000103 0.000003274 0.000000766 31 6 -0.000000118 0.000004654 0.000001241 32 1 0.000000692 -0.000002058 -0.000002781 33 1 -0.000000483 -0.000001725 0.000001704 34 1 -0.000000258 -0.000003385 0.000000585 35 1 0.000000779 0.000002331 -0.000002783 36 1 0.000000973 0.000001343 -0.000003719 37 1 0.000001265 0.000000743 -0.000004843 38 1 -0.000000381 0.000001530 0.000001892 39 1 0.000000108 0.000002682 -0.000000003 40 1 0.000000448 -0.000003504 -0.000001929 41 1 0.000000237 0.000002689 -0.000000560 42 1 -0.000000885 -0.000004699 0.000002745 43 1 0.000000220 -0.000003512 -0.000001352 44 1 -0.000001626 0.000000376 0.000006238 45 1 0.000000156 -0.000001408 -0.000000732 46 1 0.000000113 0.000003204 -0.000000031 47 1 -0.000000050 0.000000827 0.000000265 48 1 -0.000000071 0.000005469 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000051 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 2.36D-11 DEPred=-1.91D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.71769758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96350 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17689 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11001 -0.00000 0.00000 -0.00005 -0.00005 0.10996 D92 -3.03138 -0.00000 0.00000 -0.00005 -0.00005 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.485473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589709 2.604819 2 9 0 -3.553218 -0.922601 1.742778 3 9 0 -6.929464 -0.949151 -1.488833 4 8 0 -0.781925 0.296193 -1.225479 5 7 0 -2.162980 1.985910 0.796613 6 7 0 1.557654 -1.052112 0.242964 7 7 0 -1.952320 2.722412 -0.314864 8 7 0 -3.770035 3.465074 0.788675 9 7 0 8.637574 0.813658 -1.740358 10 6 0 -1.499931 -0.193383 -0.121933 11 6 0 -0.867505 -1.557382 0.270765 12 6 0 -1.362022 0.809637 1.042973 13 6 0 -2.968106 -0.399161 -0.485151 14 6 0 -0.773073 -2.484130 -0.937956 15 6 0 0.486267 -1.378399 0.890780 16 6 0 -3.928671 -0.756618 0.453160 17 6 0 -3.409640 -0.235964 -1.795241 18 6 0 2.649084 -0.943724 1.072459 19 6 0 -5.261912 -0.947348 0.151699 20 6 0 -4.738697 -0.418086 -2.151159 21 6 0 -3.256435 2.432398 1.429540 22 6 0 2.388547 -1.197875 2.391558 23 6 0 -5.642522 -0.770706 -1.166599 24 6 0 3.943398 -0.573155 0.490917 25 6 0 -2.940980 3.596737 -0.270604 26 6 0 5.117474 -0.564186 1.250496 27 6 0 4.009623 -0.218127 -0.859924 28 6 0 6.324770 -0.207207 0.682292 29 6 0 5.212703 0.139654 -1.438559 30 6 0 6.379308 0.147846 -0.669343 31 6 0 7.625311 0.515398 -1.260771 32 1 0 -1.527372 -1.994833 1.021251 33 1 0 -0.315942 1.101872 1.117552 34 1 0 -1.683444 0.381060 1.987351 35 1 0 -0.090131 -2.060859 -1.669902 36 1 0 -1.751059 -2.613696 -1.398586 37 1 0 -0.399882 -3.460430 -0.633897 38 1 0 -1.005498 1.237567 -1.313753 39 1 0 -2.679803 0.034344 -2.543591 40 1 0 -5.973246 -1.219452 0.915800 41 1 0 -5.075228 -0.290664 -3.169002 42 1 0 -3.627232 1.983649 2.335877 43 1 0 3.062514 -1.175368 3.230307 44 1 0 -3.059330 4.354106 -1.027007 45 1 0 5.093024 -0.845584 2.293885 46 1 0 3.100971 -0.226735 -1.443287 47 1 0 7.228194 -0.204196 1.274669 48 1 0 5.256854 0.414143 -2.482600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531191 4.239820 6.277935 0.000000 5 N 4.945537 3.359677 6.046256 2.975116 0.000000 6 N 2.557851 5.327966 8.662614 3.073739 4.835206 7 N 5.860514 4.481393 6.295279 2.843516 1.349886 8 N 7.010915 4.495444 5.886801 4.798690 2.184174 9 N 9.332349 12.796962 15.668549 9.447742 11.156270 10 C 3.792622 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549313 2.879534 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824838 14 C 3.953269 4.165803 6.368734 2.795164 4.992177 15 C 1.744968 4.153443 7.799991 2.981798 4.283218 16 C 5.204053 1.353378 3.579548 3.718636 3.279800 17 C 6.195071 3.606891 3.604398 2.740932 3.634363 18 C 2.534874 6.238455 9.915080 4.311581 5.640462 19 C 6.511876 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593787 21 C 5.787711 3.382635 5.782985 4.211377 1.339997 22 C 1.711771 5.983415 10.096763 5.036575 5.778991 23 C 7.455132 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608450 11.058024 5.102005 6.627980 25 C 6.977603 4.985274 6.169051 4.057943 2.083026 26 C 4.699343 8.692048 12.360455 6.455510 7.727484 27 C 4.960117 8.029128 10.981509 4.832916 6.760393 28 C 6.069808 9.960475 13.451356 7.375507 8.767253 29 C 6.275437 9.385662 12.190989 6.000455 7.924983 30 C 6.751812 10.277123 13.379028 7.184327 8.859921 31 C 8.175441 11.663989 14.630050 8.410166 10.109692 32 H 2.791836 2.402984 6.047856 3.294280 4.037422 33 H 3.250078 3.869025 7.398554 2.521122 2.072697 34 H 3.180969 2.292466 6.432265 3.337995 2.055081 35 H 4.379224 4.993495 6.931461 2.496354 5.172692 36 H 4.822957 3.996968 5.440104 3.071911 5.113214 37 H 3.908829 4.693899 7.047899 3.822060 5.900636 38 H 5.136270 4.527647 6.317100 0.971578 2.520601 39 H 6.388341 4.477896 4.487694 2.325495 3.902907 40 H 6.928414 2.574598 2.601859 5.816535 4.980631 41 H 8.294219 5.180873 2.587424 4.749119 5.421262 42 H 5.646096 2.967075 5.842470 4.860714 2.124471 43 H 2.444568 6.785613 11.052650 6.066237 6.574370 44 H 7.932408 5.979906 6.581471 4.657535 3.120478 45 H 4.431103 8.664129 12.603963 6.942953 7.931505 46 H 4.882447 7.410362 10.056519 3.923999 6.133688 47 H 6.770410 10.815456 14.444071 8.406137 9.655012 48 H 7.094788 9.861951 12.302540 6.169369 8.263028 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006214 2.252428 0.000000 9 N 7.585508 10.854549 12.937341 0.000000 10 C 3.196778 2.956981 4.400782 10.315156 0.000000 11 C 2.477391 4.453810 5.823915 10.000649 1.553921 12 C 3.553959 2.418860 3.593681 10.379734 1.543397 13 C 4.630226 3.287101 4.147052 11.736195 1.526371 14 C 2.979519 5.374658 6.881575 10.003976 2.538058 15 C 1.293832 4.921071 6.448703 8.841483 2.524844 16 C 5.498296 4.074245 4.237974 12.852541 2.558660 17 C 5.430873 3.614870 4.528155 12.092977 2.539441 18 C 1.375147 6.044678 7.792504 6.845608 4.382227 19 C 6.820981 4.963690 4.701160 14.137777 3.846536 20 C 6.765933 4.582424 4.965871 13.439144 3.828558 21 C 6.060134 2.197218 1.319437 12.415153 3.519531 22 C 2.308266 6.444882 7.889263 7.756890 4.737817 23 C 7.342246 5.152175 5.027041 14.379171 4.311111 24 C 2.445947 6.802171 8.711659 5.379324 5.490869 25 C 6.489472 1.320549 1.351569 11.998692 4.057552 26 C 3.731691 7.951985 9.769137 4.820246 6.768391 27 C 2.814968 6.669979 8.763956 4.822622 5.558816 28 C 4.861304 8.836697 10.742535 3.501494 7.865934 29 C 4.196094 7.698759 9.834052 3.503585 6.848640 30 C 5.051787 8.727547 10.776780 2.586531 7.905600 31 C 6.444747 9.874040 11.948001 1.159155 9.223305 32 H 3.318409 4.921197 5.907133 10.901387 2.133739 33 H 2.985786 2.712139 4.198052 9.402988 2.148451 34 H 3.949884 3.294604 3.911756 10.982094 2.193796 35 H 2.718791 5.308819 7.079705 9.189160 2.805568 36 H 4.010088 5.448762 6.768443 10.944737 2.747876 37 H 3.225031 6.382741 7.832258 10.058216 3.485085 38 H 3.773029 2.024603 4.126095 9.661808 1.926789 39 H 5.186647 3.566815 4.905356 11.372578 2.703402 40 H 7.562749 5.763738 5.178329 14.988822 4.705343 41 H 7.497761 5.193966 5.610018 13.831178 4.698599 42 H 6.362325 3.221417 2.146823 12.977290 3.912251 43 H 3.347241 7.273891 8.612723 7.729491 5.746105 44 H 7.221950 2.096436 2.142937 12.241781 4.891885 45 H 4.092404 8.317033 9.970017 5.620680 7.051851 46 H 2.430333 5.958738 8.113066 5.641334 4.787002 47 H 5.825668 9.765936 11.604343 3.480340 8.839163 48 H 4.823140 7.873969 10.074430 3.484222 7.183035 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868246 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857110 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658646 4.377683 5.854529 4.257437 2.213533 19 C 4.438145 4.369269 2.442875 4.868134 5.811506 20 C 4.706362 4.807465 2.431242 4.633204 6.121752 21 C 4.792504 2.524201 3.430292 5.995363 5.368450 22 C 3.902421 4.462685 6.132465 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167169 6.493392 24 C 4.915482 5.510386 6.982254 5.285698 3.572124 25 C 5.581874 3.462155 4.001745 6.490156 6.151976 26 C 6.145429 6.626788 8.271415 6.570697 4.715976 27 C 5.182513 5.790672 6.990130 5.292923 4.101858 28 C 7.329472 7.762141 9.367887 7.628169 5.958463 29 C 6.539927 7.059312 8.253783 6.554720 5.483567 30 C 7.503860 7.956016 9.365217 7.626009 6.284215 31 C 8.875243 9.282562 10.661073 8.923801 7.692957 32 H 1.090878 2.809424 2.625096 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714771 1.085744 2.893504 4.194700 3.000968 35 H 2.150346 4.149354 3.528117 1.086882 2.712025 36 H 2.164070 4.222768 2.686956 1.088772 3.431149 37 H 2.158397 4.687332 3.998659 1.088525 2.728507 38 H 3.215818 2.421651 2.686501 3.747836 3.732105 39 H 3.706563 3.898854 2.123257 3.543500 4.880035 40 H 5.157408 5.039520 3.415613 5.663711 6.461517 41 H 5.580457 5.721826 3.413911 5.319529 6.971027 42 H 4.941628 2.860260 3.751057 6.230992 5.505683 43 H 4.934560 5.319887 7.125693 5.813692 3.485923 44 H 6.436925 4.441727 4.784922 7.210852 7.007909 45 H 6.334633 6.780276 8.538392 6.894978 4.845081 46 H 4.522986 5.212855 6.146661 4.512140 3.689293 47 H 8.269177 8.652939 10.348889 8.608954 6.854175 48 H 6.998265 7.509700 8.503013 6.866289 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740382 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402212 4.188417 6.811817 4.132494 4.810798 22 C 6.622638 7.216199 1.368392 7.975542 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707618 1.466548 9.219155 9.076530 25 C 4.522286 4.151356 7.325873 5.119939 4.784045 26 C 9.083255 9.060680 2.503737 10.444417 10.427690 27 C 8.064159 7.478007 2.472178 9.355026 8.845359 28 C 10.270706 10.044786 3.769000 11.622416 11.422488 29 C 9.377986 8.637887 3.748475 10.650261 9.992459 30 C 10.408290 9.860957 4.259105 11.721415 11.230588 31 C 11.749471 11.073407 5.686461 13.046655 12.431125 32 H 2.760822 3.816959 4.306998 3.974938 4.781519 33 H 4.116699 4.454788 3.602482 5.440110 5.705744 34 H 2.947727 4.203388 4.621999 4.235530 5.205811 35 H 4.576333 3.790130 4.033836 5.595128 4.953733 36 H 3.408767 2.926062 5.315649 4.184040 3.783259 37 H 4.576532 4.561200 4.306002 5.529203 5.512101 38 H 3.955211 2.860598 4.879345 5.003845 4.168838 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338346 4.694695 7.039736 4.004192 5.209336 43 H 7.534227 8.247872 2.209275 8.878395 9.507500 44 H 5.391304 4.667081 8.066024 5.860558 5.182453 45 H 9.207994 9.454516 2.733927 10.574687 10.798329 46 H 7.300216 6.520123 2.654666 8.544067 7.873887 47 H 11.200700 11.071986 4.642849 12.562488 12.449440 48 H 9.714074 8.717983 4.613319 10.928753 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780132 0.000000 23 C 4.763740 8.794374 0.000000 24 C 7.858241 2.533826 9.730172 0.000000 25 C 2.084630 7.647174 5.213031 8.084712 0.000000 26 C 8.895725 3.025001 11.030073 1.398391 9.195961 27 C 8.066134 3.762969 9.672812 1.398285 7.950557 28 C 9.966212 4.404188 12.122376 2.416914 10.061417 29 C 9.230870 4.943141 10.896725 2.417045 8.932977 30 C 10.122847 5.206367 12.067121 2.792795 9.945934 31 C 11.372117 6.610485 13.330353 4.220170 11.050863 32 H 4.770402 4.224608 4.818675 5.677301 5.910400 33 H 3.242550 3.771763 6.090677 4.619564 3.878421 34 H 2.644512 4.386061 5.191171 5.900101 4.125571 35 H 6.310418 4.835706 5.722486 4.811628 6.487971 36 H 5.977250 5.788444 4.312066 6.337260 6.423218 37 H 6.866083 4.695516 5.916389 5.335321 7.509512 38 H 3.744328 5.583929 5.055374 5.570199 3.224893 39 H 4.676423 7.180685 3.364805 7.310546 4.233831 40 H 4.580503 8.491049 2.155722 9.946761 5.813594 41 H 5.645322 9.351513 2.135856 9.737064 5.297888 42 H 1.077179 6.805498 4.890317 8.200949 3.141137 43 H 7.495856 1.076215 9.760850 2.939877 8.430380 44 H 3.125130 8.496496 5.740738 8.695987 1.076922 45 H 9.011421 2.729074 11.279738 2.155586 9.531843 46 H 7.465972 4.019540 8.764766 2.137951 7.245640 47 H 10.812172 5.065277 13.112439 3.397100 10.965722 48 H 9.584064 5.880749 11.042288 3.397311 9.067873 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111777 8.060188 7.485673 8.364495 33 H 5.684667 4.935922 6.782492 6.166481 6.994966 34 H 6.905718 6.393513 8.135154 7.704024 8.492372 35 H 6.155316 4.567243 7.079534 5.745940 6.908918 36 H 7.641654 6.262137 8.679876 7.488425 8.617470 37 H 6.510022 5.477897 7.585299 6.716338 7.679735 38 H 6.878407 5.241798 7.733330 6.315616 7.492538 39 H 8.692000 6.902673 9.568020 7.970184 9.251658 40 H 11.115102 10.188892 12.341814 11.511543 12.528679 41 H 11.112963 9.373986 12.033261 10.441318 11.732305 42 H 9.172754 8.566360 10.323592 9.787295 10.608128 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810033 8.420411 10.573013 9.292874 10.339654 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310468 3.326623 0.000000 34 H 9.860084 2.569547 1.773748 0.000000 35 H 8.144479 3.051610 4.221820 4.677297 0.000000 36 H 9.885673 2.507716 4.711259 4.520808 1.771418 37 H 8.977967 2.481678 4.887661 4.824471 1.768631 38 H 8.661131 4.021567 2.530839 3.477140 3.441562 39 H 10.395788 4.260721 4.486805 4.652136 3.443777 40 H 13.880487 4.514215 6.118361 4.702368 6.481116 41 H 12.868363 5.748885 6.554731 6.208331 5.498370 42 H 11.904258 4.686787 3.636824 2.543241 6.701895 43 H 6.621751 5.159313 4.589502 5.146993 5.893668 44 H 11.355698 6.844800 4.764697 5.173443 7.097974 45 H 4.571688 6.838860 5.867986 6.893412 6.637289 46 H 4.588434 5.533685 4.471957 5.918557 3.687614 47 H 2.665328 8.940388 7.657970 8.959227 8.104048 48 H 2.666965 8.006613 6.670092 8.255259 5.947803 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923683 4.785411 0.000000 39 H 3.030795 4.588945 2.400738 0.000000 40 H 5.012701 6.203703 5.973807 4.938234 0.000000 41 H 4.425036 6.191368 4.726535 2.496964 4.284237 42 H 6.213037 6.990948 4.555210 5.339159 4.216664 43 H 6.831247 5.669371 6.558923 8.232588 9.327586 44 H 7.099290 8.264030 3.743430 4.593954 6.582550 45 H 7.975088 6.751395 7.385563 9.197406 11.158012 46 H 5.407566 4.834032 4.361657 5.890346 9.428266 47 H 9.673622 8.510772 8.750560 10.620942 13.245285 48 H 7.710625 7.101316 6.423495 7.945973 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129673 0.000000 43 H 10.390222 7.451987 0.000000 44 H 5.497807 4.153381 9.283146 0.000000 45 H 11.556141 9.167834 2.260224 10.223794 0.000000 46 H 8.356578 8.027241 4.769053 7.688088 4.279919 47 H 13.081586 11.124438 4.703253 11.485164 2.451354 48 H 10.378816 10.227808 6.322893 9.316704 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460219406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061900121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2280 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1601 750. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000003405 -0.000002168 2 9 0.000000212 -0.000003802 -0.000001421 3 9 0.000000532 -0.000000409 -0.000001484 4 8 -0.000000009 0.000001404 0.000000540 5 7 -0.000000423 -0.000001891 0.000002823 6 7 0.000000503 0.000000322 -0.000001311 7 7 -0.000001182 -0.000000295 0.000003972 8 7 -0.000001081 -0.000002317 0.000004950 9 7 -0.000000151 0.000005729 0.000001719 10 6 0.000000042 -0.000000366 -0.000000395 11 6 0.000000489 -0.000000658 -0.000002070 12 6 -0.000000380 -0.000001889 0.000001346 13 6 0.000000186 -0.000000333 -0.000000744 14 6 0.000000915 0.000000980 -0.000003498 15 6 0.000000373 -0.000001264 -0.000001622 16 6 0.000000211 -0.000002191 -0.000000872 17 6 0.000000117 0.000001282 -0.000000401 18 6 0.000000132 -0.000000597 -0.000001050 19 6 0.000000496 -0.000002144 -0.000001253 20 6 0.000000331 0.000001344 -0.000000639 21 6 -0.000001298 -0.000003369 0.000003484 22 6 0.000000390 -0.000002579 -0.000001520 23 6 -0.000000025 -0.000000352 -0.000001736 24 6 0.000000214 0.000000766 -0.000000326 25 6 -0.000001563 -0.000000745 0.000005123 26 6 0.000000074 0.000000036 -0.000000379 27 6 0.000000072 0.000002765 -0.000000056 28 6 -0.000000013 0.000001296 0.000000357 29 6 -0.000000140 0.000003972 0.000000597 30 6 0.000000000 0.000003337 0.000000628 31 6 -0.000000250 0.000004545 0.000001388 32 1 0.000000580 -0.000001989 -0.000002797 33 1 -0.000000529 -0.000001711 0.000001732 34 1 -0.000000317 -0.000003568 0.000000649 35 1 0.000000838 0.000002392 -0.000002830 36 1 0.000001022 0.000001380 -0.000003645 37 1 0.000001267 0.000000779 -0.000004810 38 1 -0.000000476 0.000001494 0.000001856 39 1 0.000000054 0.000002634 0.000000134 40 1 0.000000257 -0.000003517 -0.000001890 41 1 0.000000236 0.000002660 -0.000000498 42 1 -0.000000892 -0.000004658 0.000002862 43 1 0.000000221 -0.000003500 -0.000001383 44 1 -0.000001540 0.000000316 0.000006226 45 1 0.000000140 -0.000001430 -0.000000851 46 1 0.000000126 0.000003208 0.000000023 47 1 -0.000000018 0.000000828 0.000000225 48 1 -0.000000051 0.000005509 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000058 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.68D-11 DEPred=-2.49D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.33313302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Quartic linear search produced a step of -0.23110. Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 -0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00000 0.00000 -0.00000 -2.87249 D6 -0.79568 -0.00000 -0.00000 0.00000 -0.00000 -0.79569 D7 1.32851 0.00000 -0.00000 0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00000 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00001 3.12705 D13 1.96347 0.00000 0.00001 0.00000 0.00001 1.96348 D14 -2.24634 0.00000 0.00001 -0.00000 0.00001 -2.24633 D15 -0.17692 0.00000 0.00001 -0.00000 0.00001 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96976 D34 -0.81956 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23091 D36 1.18633 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94665 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21342 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 0.00000 0.00001 0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 0.00000 0.00001 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 0.00000 0.00001 -0.00001 -0.00000 -3.03719 D90 0.10460 0.00000 0.00001 -0.00001 -0.00000 0.10460 D91 0.10996 0.00000 0.00001 -0.00001 -0.00000 0.10996 D92 -3.03143 0.00000 0.00001 -0.00001 -0.00000 -3.03143 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.090977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589727 2.604815 2 9 0 -3.553214 -0.922590 1.742782 3 9 0 -6.929469 -0.949144 -1.488819 4 8 0 -0.781925 0.296182 -1.225488 5 7 0 -2.162968 1.985911 0.796605 6 7 0 1.557651 -1.052116 0.242963 7 7 0 -1.952315 2.722405 -0.314878 8 7 0 -3.770015 3.465083 0.788674 9 7 0 8.637566 0.813688 -1.740346 10 6 0 -1.499930 -0.193388 -0.121939 11 6 0 -0.867508 -1.557388 0.270762 12 6 0 -1.362013 0.809635 1.042964 13 6 0 -2.968106 -0.399162 -0.485151 14 6 0 -0.773077 -2.484138 -0.937958 15 6 0 0.486264 -1.378408 0.890778 16 6 0 -3.928670 -0.756612 0.453164 17 6 0 -3.409644 -0.235971 -1.795241 18 6 0 2.649081 -0.943733 1.072458 19 6 0 -5.261913 -0.947338 0.151708 20 6 0 -4.738703 -0.418090 -2.151155 21 6 0 -3.256415 2.432408 1.429539 22 6 0 2.388545 -1.197893 2.391556 23 6 0 -5.642526 -0.770701 -1.166590 24 6 0 3.943394 -0.573157 0.490918 25 6 0 -2.940970 3.596735 -0.270613 26 6 0 5.117471 -0.564189 1.250498 27 6 0 4.009618 -0.218119 -0.859920 28 6 0 6.324765 -0.207203 0.682296 29 6 0 5.212697 0.139669 -1.438553 30 6 0 6.379303 0.147860 -0.669336 31 6 0 7.625304 0.515420 -1.260761 32 1 0 -1.527376 -1.994836 1.021248 33 1 0 -0.315932 1.101867 1.117538 34 1 0 -1.683433 0.381061 1.987345 35 1 0 -0.090134 -2.060869 -1.669905 36 1 0 -1.751063 -2.613702 -1.398588 37 1 0 -0.399888 -3.460438 -0.633897 38 1 0 -1.005498 1.237556 -1.313766 39 1 0 -2.679808 0.034330 -2.543594 40 1 0 -5.973247 -1.219436 0.915812 41 1 0 -5.075235 -0.290673 -3.168997 42 1 0 -3.627206 1.983666 2.335883 43 1 0 3.062513 -1.175391 3.230305 44 1 0 -3.059323 4.354101 -1.027020 45 1 0 5.093020 -0.845595 2.293885 46 1 0 3.100966 -0.226726 -1.443283 47 1 0 7.228190 -0.204194 1.274674 48 1 0 5.256848 0.414166 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945544 3.359675 6.046259 2.975118 0.000000 6 N 2.557851 5.327961 8.662614 3.073739 4.835197 7 N 5.860524 4.481387 6.295274 2.843516 1.349886 8 N 7.010920 4.495443 5.886810 4.798695 2.184174 9 N 9.332349 12.796951 15.668549 9.447736 11.156243 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383654 3.809159 12 C 3.549320 2.879533 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824840 14 C 3.953265 4.165808 6.368738 2.795162 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204051 1.353378 3.579548 3.718636 3.279800 17 C 6.195071 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238448 9.915079 4.311583 5.640454 19 C 6.511873 2.334905 2.339247 4.849052 4.315473 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787714 3.382635 5.782995 4.211381 1.339997 22 C 1.711771 5.983410 10.096761 5.036581 5.778992 23 C 7.455130 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608443 11.058024 5.102004 6.627966 25 C 6.977611 4.985269 6.169049 4.057945 2.083026 26 C 4.699343 8.692040 12.360453 6.455511 7.727471 27 C 4.960116 8.029120 10.981509 4.832912 6.760373 28 C 6.069808 9.960466 13.451355 7.375506 8.767236 29 C 6.275436 9.385652 12.190990 6.000449 7.924959 30 C 6.751812 10.277113 13.379027 7.184323 8.859898 31 C 8.175441 11.663978 14.630050 8.410161 10.109666 32 H 2.791835 2.402985 6.047852 3.294280 4.037423 33 H 3.250089 3.869024 7.398555 2.521121 2.072697 34 H 3.180971 2.292465 6.432267 3.337996 2.055081 35 H 4.379221 4.993498 6.931466 2.496351 5.172691 36 H 4.822954 3.996975 5.440109 3.071907 5.113216 37 H 3.908822 4.693904 7.047902 3.822058 5.900636 38 H 5.136280 4.527646 6.317098 0.971578 2.520603 39 H 6.388343 4.477896 4.487694 2.325495 3.902912 40 H 6.928410 2.574599 2.601859 5.816535 4.980631 41 H 8.294218 5.180873 2.587425 4.749119 5.421267 42 H 5.646095 2.967081 5.842488 4.860719 2.124471 43 H 2.444568 6.785607 11.052648 6.066245 6.574373 44 H 7.932417 5.979900 6.581466 4.657536 3.120478 45 H 4.431103 8.664121 12.603961 6.942955 7.931496 46 H 4.882446 7.410354 10.056520 3.923992 6.133666 47 H 6.770410 10.815446 14.444069 8.406136 9.654996 48 H 7.094788 9.861941 12.302541 6.169361 8.263000 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006205 2.252428 0.000000 9 N 7.585508 10.854527 12.937307 0.000000 10 C 3.196775 2.956979 4.400785 10.315148 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553920 12 C 3.553949 2.418860 3.593681 10.379712 1.543397 13 C 4.630224 3.287097 4.147057 11.736190 1.526371 14 C 2.979522 5.374655 6.881579 10.003983 2.538058 15 C 1.293832 4.921071 6.448701 8.841483 2.524844 16 C 5.498293 4.074239 4.237977 12.852534 2.558660 17 C 5.430873 3.614868 4.528166 12.092976 2.539440 18 C 1.375147 6.044676 7.792495 6.845608 4.382225 19 C 6.820979 4.963684 4.701165 14.137772 3.846536 20 C 6.765933 4.582421 4.965883 13.439144 3.828558 21 C 6.060123 2.197218 1.319437 12.415120 3.519534 22 C 2.308266 6.444889 7.889261 7.756889 4.737819 23 C 7.342246 5.152170 5.027049 14.379169 4.311112 24 C 2.445947 6.802164 8.711643 5.379324 5.490866 25 C 6.489466 1.320549 1.351569 11.998665 4.057552 26 C 3.731691 7.951980 9.769121 4.820246 6.768388 27 C 2.814968 6.669963 8.763934 4.822621 5.558809 28 C 4.861304 8.836686 10.742513 3.501494 7.865930 29 C 4.196094 7.698738 9.834024 3.503585 6.848632 30 C 5.051787 8.727530 10.776753 2.586531 7.905593 31 C 6.444747 9.874020 11.947970 1.159155 9.223298 32 H 3.318409 4.921195 5.907134 10.901388 2.133739 33 H 2.985772 2.712141 4.198051 9.402961 2.148450 34 H 3.949872 3.294604 3.911756 10.982070 2.193796 35 H 2.718794 5.308816 7.079709 9.189167 2.805568 36 H 4.010091 5.448759 6.768450 10.944744 2.747876 37 H 3.225036 6.382739 7.832261 10.058229 3.485085 38 H 3.773027 2.024603 4.126098 9.661797 1.926789 39 H 5.186648 3.566815 4.905367 11.372579 2.703401 40 H 7.562747 5.763731 5.178331 14.988816 4.705344 41 H 7.497762 5.193964 5.610033 13.831181 4.698599 42 H 6.362313 3.221417 2.146823 12.977254 3.912257 43 H 3.347241 7.273901 8.612723 7.729490 5.746108 44 H 7.221944 2.096436 2.142938 12.241755 4.891884 45 H 4.092404 8.317032 9.970005 5.620680 7.051849 46 H 2.430332 5.958719 8.113043 5.641334 4.786994 47 H 5.825668 9.765927 11.604322 3.480340 8.839158 48 H 4.823140 7.873943 10.074400 3.484221 7.183025 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377675 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868139 5.811505 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430299 5.995367 5.368447 22 C 3.902421 4.462685 6.132466 4.768222 2.429731 23 C 5.048332 5.069752 2.784765 5.167172 6.493392 24 C 4.915482 5.510373 6.982251 5.285701 3.572124 25 C 5.581874 3.462156 4.001745 6.490156 6.151976 26 C 6.145429 6.626777 8.271413 6.570700 4.715975 27 C 5.182513 5.790654 6.990127 5.292929 4.101858 28 C 7.329472 7.762126 9.367884 7.628173 5.958463 29 C 6.539927 7.059291 8.253778 6.554727 5.483567 30 C 7.503860 7.955997 9.365213 7.626015 6.284214 31 C 8.875243 9.282541 10.661068 8.923808 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158542 2.616620 34 H 2.714770 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149352 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215817 2.421652 2.686500 3.747834 3.732109 39 H 3.706561 3.898856 2.123256 3.543497 4.880036 40 H 5.157409 5.039521 3.415613 5.663718 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971027 42 H 4.941632 2.860260 3.751069 6.231000 5.505679 43 H 4.934560 5.319889 7.125694 5.813689 3.485923 44 H 6.436924 4.441727 4.784920 7.210851 7.007909 45 H 6.334633 6.780269 8.538390 6.894979 4.845080 46 H 4.522985 5.212835 6.146657 4.512147 3.689292 47 H 8.269177 8.652925 10.348886 8.608958 6.854175 48 H 6.998265 7.509677 8.503008 6.866298 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402217 4.188428 6.811807 4.132500 4.810809 22 C 6.622635 7.216201 1.368392 7.975538 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707619 1.466548 9.219152 9.076531 25 C 4.522283 4.151359 7.325869 5.119935 4.784047 26 C 9.083250 9.060680 2.503737 10.444412 10.427691 27 C 8.064154 7.478007 2.472178 9.355022 8.845360 28 C 10.270700 10.044786 3.769000 11.622411 11.422488 29 C 9.377980 8.637887 3.748474 10.650257 9.992460 30 C 10.408284 9.860956 4.259105 11.721411 11.230589 31 C 11.749464 11.073406 5.686460 13.046650 12.431126 32 H 2.760820 3.816955 4.306998 3.974936 4.781514 33 H 4.116699 4.454788 3.602473 5.440110 5.705745 34 H 2.947728 4.203390 4.621988 4.235532 5.205814 35 H 4.576337 3.790133 4.033837 5.595134 4.953737 36 H 3.408774 2.926060 5.315650 4.184048 3.783260 37 H 4.576536 4.561199 4.306004 5.529207 5.512101 38 H 3.955210 2.860597 4.879348 5.003843 4.168837 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338358 4.694711 7.039722 4.004207 5.209354 43 H 7.534223 8.247874 2.209275 8.878391 9.507501 44 H 5.391299 4.667081 8.066023 5.860552 5.182452 45 H 9.207989 9.454517 2.733927 10.574683 10.798329 46 H 7.300211 6.520123 2.654666 8.544064 7.873888 47 H 11.200695 11.071986 4.642849 12.562483 12.449440 48 H 9.714068 8.717982 4.613319 10.928749 10.035613 21 22 23 24 25 21 C 0.000000 22 C 6.780128 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858224 2.533826 9.730171 0.000000 25 C 2.084631 7.647179 5.213030 8.084702 0.000000 26 C 8.895707 3.025000 11.030072 1.398391 9.195952 27 C 8.066111 3.762969 9.672811 1.398286 7.950539 28 C 9.966189 4.404187 12.122375 2.416914 10.061403 29 C 9.230843 4.943140 10.896724 2.417045 8.932954 30 C 10.122820 5.206367 12.067120 2.792795 9.945914 31 C 11.372087 6.610484 13.330352 4.220170 11.050839 32 H 4.770404 4.224607 4.818671 5.677302 5.910399 33 H 3.242549 3.771765 6.090677 4.619547 3.878422 34 H 2.644512 4.386056 5.191173 5.900085 4.125571 35 H 6.310421 4.835705 5.722492 4.811631 6.487971 36 H 5.977258 5.788442 4.312071 6.337263 6.423219 37 H 6.866087 4.695513 5.916392 5.335327 7.509512 38 H 3.744332 5.583937 5.055372 5.570198 3.224895 39 H 4.676434 7.180688 3.364805 7.310548 4.233837 40 H 4.580508 8.491045 2.155722 9.946757 5.813589 41 H 5.645335 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805489 4.890335 8.200929 3.141137 43 H 7.495853 1.076215 9.760848 2.939877 8.430387 44 H 3.125130 8.496503 5.740733 8.695979 1.076922 45 H 9.011407 2.729073 11.279736 2.155586 9.531839 46 H 7.465949 4.019540 8.764766 2.137951 7.245620 47 H 10.812150 5.065276 13.112437 3.397100 10.965709 48 H 9.584034 5.880748 11.042288 3.397311 9.067845 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684654 4.935898 6.782475 6.166455 6.994942 34 H 6.905702 6.393494 8.135136 7.704002 8.492352 35 H 6.155319 4.567250 7.079538 5.745947 6.908924 36 H 7.641657 6.262142 8.679880 7.488431 8.617475 37 H 6.510027 5.477907 7.585306 6.716350 7.679746 38 H 6.878407 5.241790 7.733328 6.315606 7.492530 39 H 8.692003 6.902674 9.568022 7.970185 9.251660 40 H 11.115097 10.188888 12.341809 11.511539 12.528674 41 H 11.112966 9.373989 12.033264 10.441321 11.732308 42 H 9.172731 8.566335 10.323565 9.787266 10.608098 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810027 8.420395 10.573002 9.292853 10.339635 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310442 3.326625 0.000000 34 H 9.860062 2.569549 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677295 0.000000 36 H 9.885679 2.507715 4.711257 4.520810 1.771418 37 H 8.977979 2.481678 4.887658 4.824470 1.768631 38 H 8.661122 4.021567 2.530841 3.477141 3.441559 39 H 10.395789 4.260717 4.486806 4.652138 3.443777 40 H 13.880481 4.514213 6.118361 4.702369 6.481123 41 H 12.868366 5.748880 6.554732 6.208334 5.498373 42 H 11.904225 4.686793 3.636821 2.543241 6.701901 43 H 6.621750 5.159313 4.589507 5.146989 5.893667 44 H 11.355675 6.844798 4.764698 5.173443 7.097973 45 H 4.571688 6.838861 5.867978 6.893400 6.637289 46 H 4.588434 5.533686 4.471930 5.918537 3.687622 47 H 2.665328 8.940389 7.657954 8.959210 8.104051 48 H 2.666965 8.006614 6.670063 8.255236 5.947813 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785409 0.000000 39 H 3.030789 4.588941 2.400737 0.000000 40 H 5.012710 6.203710 5.973805 4.938234 0.000000 41 H 4.425035 6.191366 4.726534 2.496964 4.284237 42 H 6.213049 6.990955 4.555214 5.339173 4.216678 43 H 6.831244 5.669366 6.558934 8.232592 9.327581 44 H 7.099288 8.264028 3.743431 4.593958 6.582542 45 H 7.975089 6.751397 7.385566 9.197409 11.158006 46 H 5.407572 4.834044 4.361645 5.890346 9.428263 47 H 9.673626 8.510778 8.750559 10.620945 13.245279 48 H 7.710633 7.101330 6.423481 7.945974 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.390223 7.451978 0.000000 44 H 5.497808 4.153381 9.283155 0.000000 45 H 11.556143 9.167815 2.260223 10.223793 0.000000 46 H 8.356581 8.027218 4.769053 7.688070 4.279919 47 H 13.081588 11.124411 4.703252 11.485154 2.451354 48 H 10.378820 10.227778 6.322893 9.316677 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462542979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064223743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3193 511. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000003522 -0.000002076 2 9 0.000000216 -0.000003819 -0.000001393 3 9 0.000000437 -0.000000405 -0.000001562 4 8 -0.000000038 0.000001491 0.000000550 5 7 -0.000000945 -0.000001974 0.000002889 6 7 0.000000327 0.000000222 -0.000001307 7 7 -0.000000933 -0.000000310 0.000003984 8 7 -0.000001331 -0.000002581 0.000005005 9 7 -0.000000291 0.000005636 0.000001805 10 6 0.000000027 -0.000000378 -0.000000196 11 6 0.000000487 -0.000000707 -0.000002123 12 6 -0.000000354 -0.000001960 0.000001244 13 6 0.000000122 -0.000000373 -0.000000484 14 6 0.000000944 0.000001037 -0.000003455 15 6 0.000000437 -0.000001107 -0.000001786 16 6 0.000000075 -0.000002066 -0.000001186 17 6 0.000000179 0.000001291 -0.000000343 18 6 0.000000193 -0.000000632 -0.000001097 19 6 0.000000408 -0.000002138 -0.000001518 20 6 0.000000153 0.000001332 -0.000000683 21 6 -0.000000961 -0.000003244 0.000003491 22 6 0.000000248 -0.000002465 -0.000001343 23 6 0.000000285 -0.000000437 -0.000001144 24 6 0.000000178 0.000000780 -0.000000468 25 6 -0.000001412 -0.000000683 0.000005105 26 6 0.000000106 0.000000038 -0.000000374 27 6 0.000000064 0.000002764 0.000000052 28 6 0.000000010 0.000001362 0.000000216 29 6 -0.000000038 0.000003962 0.000000625 30 6 -0.000000084 0.000003289 0.000000711 31 6 -0.000000057 0.000004656 0.000001241 32 1 0.000000619 -0.000002011 -0.000002793 33 1 -0.000000500 -0.000001718 0.000001756 34 1 -0.000000289 -0.000003483 0.000000547 35 1 0.000000802 0.000002348 -0.000002788 36 1 0.000000995 0.000001361 -0.000003685 37 1 0.000001263 0.000000759 -0.000004827 38 1 -0.000000463 0.000001543 0.000001824 39 1 0.000000112 0.000002686 0.000000035 40 1 0.000000377 -0.000003501 -0.000001953 41 1 0.000000232 0.000002685 -0.000000566 42 1 -0.000000882 -0.000004668 0.000002751 43 1 0.000000217 -0.000003495 -0.000001372 44 1 -0.000001574 0.000000368 0.000006213 45 1 0.000000149 -0.000001431 -0.000000783 46 1 0.000000119 0.000003187 -0.000000002 47 1 -0.000000017 0.000000831 0.000000245 48 1 -0.000000049 0.000005480 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000027 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.23D-11 DEPred=-1.09D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.15973097D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24633 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94665 D38 -0.89618 0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00000 -0.00000 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00000 -0.00000 -1.27819 D65 -2.27089 0.00000 0.00000 -0.00000 -0.00000 -2.27089 D66 0.88052 0.00000 0.00000 -0.00000 -0.00000 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00000 -0.00000 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00000 -0.00000 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00001 0.00001 -3.03718 D90 0.10460 0.00000 0.00000 0.00001 0.00001 0.10461 D91 0.10996 0.00000 0.00000 0.00001 0.00001 0.10998 D92 -3.03143 0.00000 0.00000 0.00001 0.00001 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.737107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589714 2.604819 2 9 0 -3.553216 -0.922593 1.742780 3 9 0 -6.929465 -0.949149 -1.488827 4 8 0 -0.781924 0.296186 -1.225485 5 7 0 -2.162975 1.985911 0.796608 6 7 0 1.557652 -1.052114 0.242964 7 7 0 -1.952324 2.722405 -0.314875 8 7 0 -3.770024 3.465081 0.788678 9 7 0 8.637570 0.813671 -1.740353 10 6 0 -1.499930 -0.193385 -0.121937 11 6 0 -0.867506 -1.557385 0.270764 12 6 0 -1.362018 0.809636 1.042967 13 6 0 -2.968105 -0.399162 -0.485152 14 6 0 -0.773074 -2.484135 -0.937955 15 6 0 0.486265 -1.378403 0.890780 16 6 0 -3.928670 -0.756614 0.453161 17 6 0 -3.409640 -0.235970 -1.795242 18 6 0 2.649082 -0.943727 1.072459 19 6 0 -5.261912 -0.947342 0.151703 20 6 0 -4.738699 -0.418092 -2.151159 21 6 0 -3.256422 2.432406 1.429543 22 6 0 2.388546 -1.197879 2.391559 23 6 0 -5.642523 -0.770705 -1.166596 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940980 3.596734 -0.270610 26 6 0 5.117474 -0.564198 1.250495 27 6 0 4.009618 -0.218112 -0.859919 28 6 0 6.324770 -0.207216 0.682292 29 6 0 5.212698 0.139671 -1.438553 30 6 0 6.379305 0.147852 -0.669339 31 6 0 7.625307 0.515407 -1.260767 32 1 0 -1.527375 -1.994832 1.021250 33 1 0 -0.315938 1.101871 1.117544 34 1 0 -1.683438 0.381061 1.987346 35 1 0 -0.090131 -2.060866 -1.669901 36 1 0 -1.751060 -2.613701 -1.398585 37 1 0 -0.399885 -3.460435 -0.633893 38 1 0 -1.005501 1.237560 -1.313764 39 1 0 -2.679804 0.034333 -2.543594 40 1 0 -5.973246 -1.219442 0.915805 41 1 0 -5.075230 -0.290673 -3.169002 42 1 0 -3.627212 1.983663 2.335887 43 1 0 3.062513 -1.175372 3.230308 44 1 0 -3.059334 4.354100 -1.027017 45 1 0 5.093025 -0.845609 2.293880 46 1 0 3.100965 -0.226712 -1.443280 47 1 0 7.228196 -0.204214 1.274666 48 1 0 5.256848 0.414172 -2.482590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531194 4.239820 6.277935 0.000000 5 N 4.945539 3.359673 6.046256 2.975118 0.000000 6 N 2.557852 5.327963 8.662613 3.073739 4.835202 7 N 5.860519 4.481385 6.295269 2.843516 1.349886 8 N 7.010914 4.495442 5.886810 4.798696 2.184174 9 N 9.332349 12.796956 15.668548 9.447738 11.156258 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383655 3.809159 12 C 3.549315 2.879532 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953267 4.165806 6.368736 2.795164 4.992178 15 C 1.744968 4.153441 7.799990 2.981800 4.283217 16 C 5.204052 1.353378 3.579548 3.718636 3.279798 17 C 6.195071 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238451 9.915079 4.311581 5.640458 19 C 6.511874 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593790 21 C 5.787709 3.382635 5.782996 4.211383 1.339997 22 C 1.711771 5.983412 10.096761 5.036578 5.778990 23 C 7.455131 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608446 11.058023 5.102004 6.627974 25 C 6.977606 4.985267 6.169045 4.057946 2.083026 26 C 4.699343 8.692046 12.360454 6.455512 7.727484 27 C 4.960116 8.029121 10.981507 4.832910 6.760378 28 C 6.069808 9.960472 13.451356 7.375508 8.767251 29 C 6.275436 9.385655 12.190988 6.000449 7.924967 30 C 6.751812 10.277118 13.379027 7.184324 8.859911 31 C 8.175441 11.663983 14.630049 8.410163 10.109681 32 H 2.791836 2.402984 6.047853 3.294280 4.037421 33 H 3.250083 3.869024 7.398554 2.521122 2.072697 34 H 3.180968 2.292464 6.432265 3.337995 2.055081 35 H 4.379223 4.993497 6.931464 2.496353 5.172693 36 H 4.822956 3.996972 5.440106 3.071910 5.113215 37 H 3.908826 4.693901 7.047900 3.822060 5.900636 38 H 5.136277 4.527645 6.317096 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902911 40 H 6.928412 2.574598 2.601858 5.816535 4.980629 41 H 8.294219 5.180873 2.587425 4.749120 5.421265 42 H 5.646091 2.967083 5.842491 4.860721 2.124471 43 H 2.444568 6.785610 11.052648 6.066240 6.574369 44 H 7.932412 5.979898 6.581461 4.657537 3.120478 45 H 4.431103 8.664128 12.603963 6.942957 7.931511 46 H 4.882446 7.410354 10.056516 3.923988 6.133666 47 H 6.770411 10.815453 14.444071 8.406139 9.655013 48 H 7.094788 9.861943 12.302538 6.169360 8.263006 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585508 10.854544 12.937325 0.000000 10 C 3.196776 2.956978 4.400786 10.315152 0.000000 11 C 2.477391 4.453808 5.823917 10.000649 1.553921 12 C 3.553954 2.418860 3.593681 10.379723 1.543397 13 C 4.630225 3.287094 4.147058 11.736192 1.526371 14 C 2.979520 5.374655 6.881580 10.003979 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498294 4.074236 4.237977 12.852537 2.558660 17 C 5.430872 3.614864 4.528167 12.092975 2.539440 18 C 1.375147 6.044680 7.792499 6.845608 4.382225 19 C 6.820980 4.963679 4.701164 14.137774 3.846536 20 C 6.765933 4.582416 4.965884 13.439143 3.828558 21 C 6.060129 2.197218 1.319437 12.415136 3.519536 22 C 2.308266 6.444887 7.889259 7.756890 4.737818 23 C 7.342246 5.152166 5.027050 14.379169 4.311112 24 C 2.445947 6.802172 8.711651 5.379324 5.490867 25 C 6.489471 1.320549 1.351569 11.998684 4.057552 26 C 3.731690 7.951993 9.769135 4.820246 6.768391 27 C 2.814968 6.669968 8.763939 4.822622 5.558809 28 C 4.861303 8.836702 10.742530 3.501494 7.865933 29 C 4.196094 7.698747 9.834033 3.503585 6.848633 30 C 5.051787 8.727544 10.776767 2.586531 7.905596 31 C 6.444747 9.874035 11.947986 1.159155 9.223301 32 H 3.318409 4.921193 5.907133 10.901387 2.133739 33 H 2.985780 2.712142 4.198050 9.402975 2.148451 34 H 3.949877 3.294604 3.911755 10.982082 2.193795 35 H 2.718791 5.308817 7.079712 9.189162 2.805568 36 H 4.010089 5.448758 6.768451 10.944739 2.747876 37 H 3.225034 6.382739 7.832262 10.058222 3.485085 38 H 3.773031 2.024604 4.126100 9.661805 1.926789 39 H 5.186647 3.566812 4.905370 11.372578 2.703401 40 H 7.562748 5.763727 5.178330 14.988819 4.705344 41 H 7.497761 5.193960 5.610034 13.831179 4.698599 42 H 6.362318 3.221417 2.146823 12.977269 3.912259 43 H 3.347241 7.273897 8.612718 7.729491 5.746106 44 H 7.221950 2.096436 2.142938 12.241776 4.891884 45 H 4.092403 8.317048 9.970021 5.620680 7.051853 46 H 2.430333 5.958718 8.113043 5.641334 4.786992 47 H 5.825668 9.765945 11.604342 3.480340 8.839163 48 H 4.823141 7.873950 10.074406 3.484222 7.183026 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857113 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868136 5.811505 20 C 4.706361 4.807466 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430300 5.995368 5.368448 22 C 3.902421 4.462683 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510380 6.982252 5.285699 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626787 8.271415 6.570695 4.715975 27 C 5.182513 5.790658 6.990126 5.292929 4.101858 28 C 7.329471 7.762137 9.367886 7.628168 5.958463 29 C 6.539927 7.059297 8.253778 6.554725 5.483567 30 C 7.503860 7.956006 9.365214 7.626011 6.284214 31 C 8.875243 9.282552 10.661070 8.923804 7.692957 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714768 1.085744 2.893504 4.194699 3.000963 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747835 3.732110 39 H 3.706562 3.898856 2.123257 3.543498 4.880035 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580455 5.721827 3.413911 5.319529 6.971027 42 H 4.941632 2.860260 3.751072 6.231001 5.505681 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436924 4.441727 4.784917 7.210851 7.007910 45 H 6.334632 6.780280 8.538394 6.894973 4.845080 46 H 4.522986 5.212835 6.146654 4.512149 3.689293 47 H 8.269177 8.652938 10.348890 8.608952 6.854175 48 H 6.998265 7.509682 8.503007 6.866298 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188430 6.811810 4.132501 4.810811 22 C 6.622637 7.216200 1.368392 7.975539 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707618 1.466548 9.219153 9.076530 25 C 4.522280 4.151357 7.325873 5.119932 4.784044 26 C 9.083254 9.060681 2.503737 10.444415 10.427691 27 C 8.064154 7.478004 2.472178 9.355022 8.845357 28 C 10.270704 10.044787 3.769000 11.622414 11.422488 29 C 9.377980 8.637885 3.748474 10.650256 9.992457 30 C 10.408286 9.860955 4.259105 11.721412 11.230588 31 C 11.749467 11.073405 5.686460 13.046652 12.431125 32 H 2.760820 3.816956 4.306999 3.974936 4.781516 33 H 4.116699 4.454789 3.602478 5.440109 5.705745 34 H 2.947727 4.203389 4.621992 4.235530 5.205813 35 H 4.576336 3.790132 4.033836 5.595131 4.953735 36 H 3.408771 2.926061 5.315649 4.184044 3.783259 37 H 4.576534 4.561199 4.306002 5.529205 5.512101 38 H 3.955208 2.860594 4.879349 5.003841 4.168834 39 H 3.341528 1.079702 6.513790 3.859481 2.144235 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338361 4.694714 7.039725 4.004210 5.209358 43 H 7.534225 8.247872 2.209275 8.878393 9.507500 44 H 5.391295 4.667079 8.066027 5.860547 5.182448 45 H 9.207994 9.454518 2.733927 10.574687 10.798331 46 H 7.300209 6.520118 2.654666 8.544061 7.873884 47 H 11.200700 11.071987 4.642849 12.562487 12.449441 48 H 9.714068 8.717979 4.613319 10.928748 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763752 8.794373 0.000000 24 C 7.858231 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213026 8.084710 0.000000 26 C 8.895720 3.025001 11.030073 1.398391 9.195967 27 C 8.066116 3.762968 9.672809 1.398286 7.950544 28 C 9.966204 4.404188 12.122376 2.416914 10.061420 29 C 9.230850 4.943140 10.896722 2.417045 8.932964 30 C 10.122832 5.206367 12.067119 2.792795 9.945928 31 C 11.372101 6.610484 13.330351 4.220170 11.050856 32 H 4.770403 4.224608 4.818672 5.677302 5.910397 33 H 3.242548 3.771763 6.090677 4.619556 3.878422 34 H 2.644511 4.386057 5.191172 5.900093 4.125571 35 H 6.310423 4.835705 5.722489 4.811629 6.487973 36 H 5.977258 5.788443 4.312069 6.337261 6.423218 37 H 6.866087 4.695515 5.916391 5.335323 7.509512 38 H 3.744334 5.583935 5.055369 5.570202 3.224896 39 H 4.676437 7.180686 3.364805 7.310546 4.233836 40 H 4.580508 8.491047 2.155721 9.946759 5.813585 41 H 5.645337 9.351513 2.135856 9.737064 5.297889 42 H 1.077179 6.805487 4.890338 8.200936 3.141137 43 H 7.495849 1.076215 9.760848 2.939877 8.430382 44 H 3.125130 8.496501 5.740729 8.695988 1.076922 45 H 9.011422 2.729074 11.279739 2.155586 9.531855 46 H 7.465949 4.019539 8.764762 2.137951 7.245619 47 H 10.812167 5.065277 13.112439 3.397100 10.965730 48 H 9.584040 5.880748 11.042285 3.397311 9.067852 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111777 8.060188 7.485674 8.364495 33 H 5.684666 4.935904 6.782488 6.166463 6.994954 34 H 6.905713 6.393499 8.135148 7.704009 8.492361 35 H 6.155314 4.567249 7.079533 5.745945 6.908920 36 H 7.641652 6.262142 8.679876 7.488429 8.617472 37 H 6.510020 5.477907 7.585299 6.716348 7.679740 38 H 6.878414 5.241791 7.733336 6.315609 7.492537 39 H 8.692002 6.902670 9.568021 7.970181 9.251658 40 H 11.115100 10.188888 12.341812 11.511539 12.528676 41 H 11.112965 9.373985 12.033263 10.441317 11.732306 42 H 9.172743 8.566340 10.323579 9.787273 10.608109 43 H 2.918229 4.306195 4.251121 5.305742 5.287654 44 H 9.810042 8.420400 10.573020 9.292862 10.339651 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310456 3.326624 0.000000 34 H 9.860073 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221818 4.677295 0.000000 36 H 9.885675 2.507715 4.711259 4.520807 1.771418 37 H 8.977973 2.481678 4.887660 4.824468 1.768631 38 H 8.661129 4.021567 2.530843 3.477143 3.441562 39 H 10.395787 4.260718 4.486806 4.652137 3.443777 40 H 13.880484 4.514214 6.118361 4.702368 6.481120 41 H 12.868363 5.748882 6.554732 6.208333 5.498371 42 H 11.904238 4.686792 3.636820 2.543241 6.701903 43 H 6.621750 5.159314 4.589502 5.146988 5.893667 44 H 11.355693 6.844796 4.764699 5.173443 7.097975 45 H 4.571688 6.838859 5.867992 6.893413 6.637283 46 H 4.588434 5.533686 4.471932 5.918538 3.687624 47 H 2.665328 8.940389 7.657969 8.959223 8.104045 48 H 2.666965 8.006615 6.670070 8.255241 5.947812 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030791 4.588943 2.400734 0.000000 40 H 5.012706 6.203707 5.973804 4.938234 0.000000 41 H 4.425035 6.191366 4.726531 2.496964 4.284237 42 H 6.213050 6.990955 4.555216 5.339177 4.216681 43 H 6.831246 5.669370 6.558930 8.232589 9.327583 44 H 7.099288 8.264029 3.743431 4.593956 6.582538 45 H 7.975083 6.751387 7.385575 9.197409 11.158011 46 H 5.407574 4.834048 4.361643 5.890341 9.428261 47 H 9.673620 8.510769 8.750568 10.620945 13.245284 48 H 7.710632 7.101330 6.423483 7.945970 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.390222 7.451974 0.000000 44 H 5.497804 4.153381 9.283150 0.000000 45 H 11.556143 9.167829 2.260226 10.223810 0.000000 46 H 8.356576 8.027218 4.769052 7.688069 4.279919 47 H 13.081588 11.124427 4.703254 11.485175 2.451354 48 H 10.378815 10.227783 6.322892 9.316685 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461797318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063478062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000003427 -0.000002119 2 9 0.000000210 -0.000003782 -0.000001389 3 9 0.000000398 -0.000000407 -0.000001584 4 8 -0.000000021 0.000001398 0.000000512 5 7 -0.000000919 -0.000001925 0.000003115 6 7 0.000000340 0.000000260 -0.000001359 7 7 -0.000000974 -0.000000397 0.000003922 8 7 -0.000001361 -0.000002626 0.000005019 9 7 -0.000000258 0.000005692 0.000001777 10 6 0.000000007 -0.000000401 -0.000000135 11 6 0.000000474 -0.000000703 -0.000002186 12 6 -0.000000412 -0.000001974 0.000001264 13 6 0.000000126 -0.000000429 -0.000000449 14 6 0.000000929 0.000001058 -0.000003424 15 6 0.000000410 -0.000001132 -0.000001713 16 6 0.000000043 -0.000002141 -0.000001225 17 6 0.000000218 0.000001323 -0.000000334 18 6 0.000000178 -0.000000542 -0.000001033 19 6 0.000000424 -0.000002112 -0.000001523 20 6 0.000000101 0.000001318 -0.000000737 21 6 -0.000000891 -0.000003276 0.000003363 22 6 0.000000240 -0.000002651 -0.000001356 23 6 0.000000319 -0.000000425 -0.000001064 24 6 0.000000158 0.000000758 -0.000000512 25 6 -0.000001424 -0.000000500 0.000005124 26 6 0.000000213 0.000000097 -0.000000335 27 6 0.000000138 0.000002726 -0.000000051 28 6 0.000000052 0.000001409 0.000000020 29 6 0.000000135 0.000003972 0.000000721 30 6 -0.000000034 0.000003327 0.000000664 31 6 -0.000000361 0.000004519 0.000001417 32 1 0.000000643 -0.000002002 -0.000002795 33 1 -0.000000508 -0.000001721 0.000001709 34 1 -0.000000256 -0.000003456 0.000000567 35 1 0.000000820 0.000002366 -0.000002821 36 1 0.000000996 0.000001362 -0.000003689 37 1 0.000001266 0.000000758 -0.000004828 38 1 -0.000000450 0.000001532 0.000001887 39 1 0.000000109 0.000002662 0.000000010 40 1 0.000000386 -0.000003491 -0.000001953 41 1 0.000000240 0.000002682 -0.000000576 42 1 -0.000000853 -0.000004636 0.000002724 43 1 0.000000234 -0.000003514 -0.000001372 44 1 -0.000001588 0.000000369 0.000006200 45 1 0.000000131 -0.000001418 -0.000000760 46 1 0.000000099 0.000003191 -0.000000003 47 1 -0.000000080 0.000000841 0.000000249 48 1 -0.000000081 0.000005470 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000044 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 4.41D-11 DEPred=-1.74D-12 R=-2.54D+01 Trust test=-2.54D+01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.23087576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12827 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 -0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 -0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 -0.00000 0.00000 0.00001 0.00001 1.85360 D64 -1.27819 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 -0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03718 -0.00000 0.00000 -0.00003 -0.00003 -3.03721 D90 0.10461 -0.00000 0.00000 -0.00003 -0.00003 0.10458 D91 0.10998 -0.00000 0.00000 -0.00003 -0.00003 0.10994 D92 -3.03142 -0.00000 0.00000 -0.00003 -0.00003 -3.03145 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.837659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589754 2.604807 2 9 0 -3.553208 -0.922579 1.742785 3 9 0 -6.929477 -0.949126 -1.488801 4 8 0 -0.781926 0.296170 -1.225501 5 7 0 -2.162953 1.985908 0.796599 6 7 0 1.557647 -1.052122 0.242959 7 7 0 -1.952309 2.722397 -0.314888 8 7 0 -3.769992 3.465088 0.788682 9 7 0 8.637558 0.813719 -1.740330 10 6 0 -1.499928 -0.193394 -0.121947 11 6 0 -0.867511 -1.557397 0.270753 12 6 0 -1.362000 0.809629 1.042954 13 6 0 -2.968107 -0.399163 -0.485153 14 6 0 -0.773082 -2.484147 -0.937967 15 6 0 0.486261 -1.378422 0.890771 16 6 0 -3.928669 -0.756603 0.453168 17 6 0 -3.409649 -0.235975 -1.795241 18 6 0 2.649076 -0.943742 1.072456 19 6 0 -5.261914 -0.947323 0.151718 20 6 0 -4.738710 -0.418089 -2.151149 21 6 0 -3.256390 2.432412 1.429545 22 6 0 2.388540 -1.197913 2.391552 23 6 0 -5.642531 -0.770689 -1.166579 24 6 0 3.943389 -0.573157 0.490920 25 6 0 -2.940958 3.596733 -0.270615 26 6 0 5.117461 -0.564170 1.250507 27 6 0 4.009617 -0.218131 -0.859921 28 6 0 6.324755 -0.207175 0.682308 29 6 0 5.212695 0.139665 -1.438550 30 6 0 6.379296 0.147875 -0.669327 31 6 0 7.625297 0.515444 -1.260748 32 1 0 -1.527382 -1.994842 1.021238 33 1 0 -0.315918 1.101857 1.117521 34 1 0 -1.683415 0.381057 1.987337 35 1 0 -0.090136 -2.060882 -1.669912 36 1 0 -1.751068 -2.613706 -1.398599 37 1 0 -0.399899 -3.460450 -0.633905 38 1 0 -1.005499 1.237544 -1.313782 39 1 0 -2.679814 0.034319 -2.543599 40 1 0 -5.973246 -1.219413 0.915826 41 1 0 -5.075246 -0.290674 -3.168991 42 1 0 -3.627173 1.983675 2.335894 43 1 0 3.062507 -1.175417 3.230301 44 1 0 -3.059316 4.354097 -1.027023 45 1 0 5.093008 -0.845565 2.293896 46 1 0 3.100968 -0.226753 -1.443289 47 1 0 7.228176 -0.204150 1.274691 48 1 0 5.256849 0.414153 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425477 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531206 4.239819 6.277935 0.000000 5 N 4.945549 3.359668 6.046258 2.975120 0.000000 6 N 2.557852 5.327954 8.662614 3.073738 4.835184 7 N 5.860534 4.481377 6.295264 2.843517 1.349886 8 N 7.010921 4.495434 5.886813 4.798700 2.184174 9 N 9.332349 12.796937 15.668551 9.447729 11.156212 10 C 3.792629 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341408 2.383655 3.809159 12 C 3.549324 2.879530 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824840 14 C 3.953262 4.165816 6.368744 2.795159 4.992179 15 C 1.744967 4.153436 7.799989 2.981805 4.283213 16 C 5.204047 1.353377 3.579547 3.718635 3.279796 17 C 6.195071 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238438 9.915077 4.311585 5.640440 19 C 6.511867 2.334905 2.339246 4.849051 4.315469 20 C 7.345987 4.101542 2.349503 4.125910 4.593794 21 C 5.787713 3.382629 5.783002 4.211386 1.339997 22 C 1.711771 5.983400 10.096756 5.036587 5.778986 23 C 7.455126 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608431 11.058023 5.102003 6.627946 25 C 6.977618 4.985259 6.169043 4.057948 2.083026 26 C 4.699343 8.692025 12.360450 6.455507 7.727442 27 C 4.960117 8.029112 10.981513 4.832912 6.760360 28 C 6.069808 9.960450 13.451352 7.375501 8.767204 29 C 6.275437 9.385644 12.190994 6.000447 7.924941 30 C 6.751812 10.277100 13.379028 7.184318 8.859871 31 C 8.175441 11.663965 14.630052 8.410156 10.109637 32 H 2.791834 2.402987 6.047847 3.294279 4.037423 33 H 3.250101 3.869023 7.398555 2.521120 2.072697 34 H 3.180969 2.292465 6.432269 3.337995 2.055081 35 H 4.379218 4.993505 6.931478 2.496350 5.172692 36 H 4.822951 3.996988 5.440118 3.071901 5.113217 37 H 3.908817 4.693911 7.047906 3.822057 5.900636 38 H 5.136293 4.527642 6.317093 0.971578 2.520606 39 H 6.388345 4.477896 4.487694 2.325495 3.902918 40 H 6.928403 2.574599 2.601858 5.816534 4.980625 41 H 8.294217 5.180873 2.587425 4.749119 5.421271 42 H 5.646089 2.967079 5.842502 4.860724 2.124471 43 H 2.444568 6.785596 11.052642 6.066251 6.574368 44 H 7.932427 5.979889 6.581456 4.657539 3.120479 45 H 4.431103 8.664104 12.603955 6.942951 7.931463 46 H 4.882447 7.410351 10.056527 3.923997 6.133664 47 H 6.770410 10.815428 14.444065 8.406129 9.654958 48 H 7.094788 9.861934 12.302548 6.169360 8.262987 6 7 8 9 10 6 N 0.000000 7 N 5.184398 0.000000 8 N 7.006194 2.252428 0.000000 9 N 7.585508 10.854502 12.937270 0.000000 10 C 3.196770 2.956977 4.400788 10.315138 0.000000 11 C 2.477391 4.453807 5.823917 10.000650 1.553920 12 C 3.553935 2.418860 3.593681 10.379685 1.543397 13 C 4.630222 3.287091 4.147061 11.736184 1.526371 14 C 2.979527 5.374654 6.881584 10.003992 2.538059 15 C 1.293832 4.921072 6.448698 8.841483 2.524844 16 C 5.498289 4.074230 4.237974 12.852525 2.558660 17 C 5.430873 3.614865 4.528176 12.092976 2.539440 18 C 1.375147 6.044671 7.792481 6.845608 4.382221 19 C 6.820977 4.963673 4.701162 14.137767 3.846535 20 C 6.765934 4.582416 4.965892 13.439147 3.828558 21 C 6.060109 2.197217 1.319437 12.415082 3.519537 22 C 2.308266 6.444891 7.889252 7.756890 4.737819 23 C 7.342246 5.152162 5.027053 14.379169 4.311112 24 C 2.445947 6.802151 8.711621 5.379324 5.490859 25 C 6.489458 1.320550 1.351569 11.998636 4.057553 26 C 3.731692 7.951958 9.769086 4.820245 6.768379 27 C 2.814967 6.669957 8.763921 4.822621 5.558805 28 C 4.861305 8.836662 10.742475 3.501494 7.865920 29 C 4.196094 7.698728 9.834006 3.503585 6.848627 30 C 5.051788 8.727510 10.776723 2.586531 7.905585 31 C 6.444747 9.873997 11.947936 1.159155 9.223289 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985755 2.712143 4.198051 9.402929 2.148450 34 H 3.949853 3.294604 3.911755 10.982039 2.193796 35 H 2.718797 5.308816 7.079716 9.189175 2.805569 36 H 4.010094 5.448754 6.768456 10.944751 2.747876 37 H 3.225046 6.382738 7.832264 10.058247 3.485085 38 H 3.773027 2.024605 4.126104 9.661787 1.926789 39 H 5.186650 3.566816 4.905381 11.372582 2.703402 40 H 7.562744 5.763719 5.178324 14.988809 4.705343 41 H 7.497765 5.193961 5.610046 13.831188 4.698599 42 H 6.362295 3.221417 2.146823 12.977212 3.912261 43 H 3.347241 7.273906 8.612714 7.729491 5.746108 44 H 7.221939 2.096436 2.142938 12.241730 4.891884 45 H 4.092406 8.317007 9.969964 5.620680 7.051839 46 H 2.430330 5.958723 8.113044 5.641333 4.786994 47 H 5.825669 9.765897 11.604276 3.480340 8.839147 48 H 4.823140 7.873937 10.074388 3.484221 7.183021 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532273 3.652602 1.392092 3.569409 4.868055 18 C 3.658645 4.377661 5.854525 4.257442 2.213533 19 C 4.438146 4.369268 2.442874 4.868147 5.811502 20 C 4.706359 4.807469 2.431242 4.633208 6.121751 21 C 4.792506 2.524201 3.430304 5.995372 5.368442 22 C 3.902421 4.462678 6.132463 4.768223 2.429731 23 C 5.048331 5.069752 2.784765 5.167179 6.493390 24 C 4.915482 5.510354 6.982247 5.285708 3.572124 25 C 5.581874 3.462156 4.001743 6.490158 6.151977 26 C 6.145430 6.626751 8.271406 6.570710 4.715976 27 C 5.182513 5.790639 6.990126 5.292932 4.101858 28 C 7.329473 7.762098 9.367877 7.628184 5.958464 29 C 6.539927 7.059273 8.253777 6.554732 5.483567 30 C 7.503861 7.955972 9.365208 7.626023 6.284215 31 C 8.875244 9.282515 10.661063 8.923817 7.692957 32 H 1.090878 2.809427 2.625090 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194699 3.000953 35 H 2.150346 4.149350 3.528127 1.086882 2.712025 36 H 2.164070 4.222769 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747831 3.732114 39 H 3.706559 3.898859 2.123257 3.543494 4.880037 40 H 5.157410 5.039520 3.415613 5.663727 6.461512 41 H 5.580453 5.721830 3.413911 5.319531 6.971027 42 H 4.941632 2.860260 3.751078 6.231006 5.505671 43 H 4.934559 5.319884 7.125691 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210852 7.007911 45 H 6.334635 6.780240 8.538382 6.894991 4.845082 46 H 4.522984 5.212828 6.146660 4.512145 3.689292 47 H 8.269179 8.652894 10.348878 8.608971 6.854176 48 H 6.998264 7.509663 8.503008 6.866300 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402218 4.188439 6.811788 4.132502 4.810821 22 C 6.622629 7.216201 1.368392 7.975531 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874286 7.707619 1.466548 9.219147 9.076532 25 C 4.522275 4.151362 7.325861 5.119926 4.784048 26 C 9.083240 9.060679 2.503737 10.444404 10.427690 27 C 8.064151 7.478011 2.472178 9.355021 8.845365 28 C 10.270690 10.044785 3.769000 11.622403 11.422488 29 C 9.377976 8.637890 3.748475 10.650255 9.992465 30 C 10.408277 9.860957 4.259105 11.721406 11.230591 31 C 11.749457 11.073406 5.686460 13.046645 12.431129 32 H 2.760818 3.816949 4.306999 3.974933 4.781508 33 H 4.116699 4.454789 3.602457 5.440109 5.705746 34 H 2.947729 4.203392 4.621967 4.235533 5.205817 35 H 4.576346 3.790140 4.033840 5.595144 4.953746 36 H 3.408786 2.926059 5.315652 4.184060 3.783263 37 H 4.576541 4.561199 4.306012 5.529213 5.512102 38 H 3.955206 2.860593 4.879350 5.003838 4.168833 39 H 3.341528 1.079702 6.513795 3.859481 2.144235 40 H 2.146751 3.858635 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390154 1.079580 42 H 3.338365 4.694725 7.039698 4.004217 5.209371 43 H 7.534217 8.247874 2.209275 8.878383 9.507500 44 H 5.391289 4.667082 8.066018 5.860539 5.182449 45 H 9.207978 9.454513 2.733927 10.574672 10.798326 46 H 7.300212 6.520129 2.654666 8.544066 7.873896 47 H 11.200683 11.071983 4.642849 12.562473 12.449438 48 H 9.714067 8.717987 4.613319 10.928750 10.035621 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763758 8.794369 0.000000 24 C 7.858198 2.533827 9.730169 0.000000 25 C 2.084631 7.647178 5.213024 8.084687 0.000000 26 C 8.895670 3.025000 11.030068 1.398391 9.195926 27 C 8.066095 3.762970 9.672814 1.398286 7.950532 28 C 9.966149 4.404187 12.122371 2.416914 10.061373 29 C 9.230821 4.943141 10.896727 2.417045 8.932942 30 C 10.122787 5.206367 12.067119 2.792795 9.945890 31 C 11.372051 6.610484 13.330351 4.220170 11.050812 32 H 4.770405 4.224607 4.818666 5.677303 5.910397 33 H 3.242547 3.771762 6.090677 4.619524 3.878423 34 H 2.644511 4.386041 5.191175 5.900061 4.125571 35 H 6.310426 4.835704 5.722503 4.811636 6.487975 36 H 5.977265 5.788443 4.312080 6.337268 6.423219 37 H 6.866089 4.695514 5.916396 5.335339 7.509513 38 H 3.744337 5.583946 5.055367 5.570196 3.224899 39 H 4.676448 7.180691 3.364805 7.310551 4.233845 40 H 4.580506 8.491037 2.155721 9.946751 5.813576 41 H 5.645349 9.351515 2.135856 9.737070 5.297895 42 H 1.077179 6.805469 4.890349 8.200898 3.141136 43 H 7.495840 1.076215 9.760843 2.939877 8.430388 44 H 3.125130 8.496506 5.740724 8.695968 1.076922 45 H 9.011364 2.729072 11.279730 2.155586 9.531807 46 H 7.465945 4.019541 8.764772 2.137951 7.245625 47 H 10.812102 5.065276 13.112432 3.397100 10.965673 48 H 9.584019 5.880750 11.042293 3.397311 9.067839 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447254 2.448156 1.427376 32 H 6.800980 6.111777 8.060191 7.485674 8.364497 33 H 5.684623 4.935878 6.782442 6.166431 6.994912 34 H 6.905671 6.393475 8.135104 7.703980 8.492323 35 H 6.155327 4.567252 7.079547 5.745951 6.908931 36 H 7.641666 6.262144 8.679890 7.488434 8.617482 37 H 6.510047 5.477915 7.585327 6.716361 7.679763 38 H 6.878401 5.241791 7.733319 6.315604 7.492523 39 H 8.692004 6.902680 9.568023 7.970190 9.251663 40 H 11.115086 10.188886 12.341799 11.511536 12.528667 41 H 11.112967 9.373996 12.033267 10.441329 11.732314 42 H 9.172688 8.566315 10.323519 9.787240 10.608060 43 H 2.918226 4.306197 4.251120 5.305744 5.287654 44 H 9.810004 8.420392 10.572975 9.292845 10.339615 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310411 3.326629 0.000000 34 H 9.860032 2.569550 1.773748 0.000000 35 H 8.144493 3.051610 4.221809 4.677293 0.000000 36 H 9.885687 2.507716 4.711255 4.520812 1.771418 37 H 8.977997 2.481677 4.887657 4.824468 1.768631 38 H 8.661113 4.021567 2.530843 3.477143 3.441559 39 H 10.395792 4.260711 4.486808 4.652141 3.443781 40 H 13.880474 4.514212 6.118361 4.702370 6.481134 41 H 12.868372 5.748874 6.554733 6.208337 5.498382 42 H 11.904184 4.686794 3.636818 2.543240 6.701906 43 H 6.621751 5.159312 4.589507 5.146975 5.893665 44 H 11.355652 6.844795 4.764700 5.173443 7.097978 45 H 4.571687 6.838864 5.867946 6.893366 6.637300 46 H 4.588434 5.533684 4.471919 5.918526 3.687619 47 H 2.665327 8.940392 7.657918 8.959173 8.104062 48 H 2.666965 8.006614 6.670043 8.255217 5.947814 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785408 0.000000 39 H 3.030781 4.588938 2.400735 0.000000 40 H 5.012724 6.203717 5.973801 4.938234 0.000000 41 H 4.425034 6.191366 4.726530 2.496964 4.284237 42 H 6.213061 6.990958 4.555219 5.339188 4.216684 43 H 6.831244 5.669367 6.558944 8.232596 9.327570 44 H 7.099286 8.264029 3.743434 4.593964 6.582527 45 H 7.975100 6.751420 7.385559 9.197408 11.157994 46 H 5.407569 4.834043 4.361652 5.890355 9.428264 47 H 9.673638 8.510803 8.750547 10.620945 13.245267 48 H 7.710634 7.101337 6.423480 7.945982 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.390223 7.451956 0.000000 44 H 5.497808 4.153381 9.283160 0.000000 45 H 11.556143 9.167765 2.260219 10.223765 0.000000 46 H 8.356591 8.027210 4.769055 7.688079 4.279919 47 H 13.081590 11.124357 4.703251 11.485120 2.451354 48 H 10.378830 10.227759 6.322895 9.316675 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468460733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070141477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3285 2935. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000003495 -0.000002087 2 9 0.000000223 -0.000003846 -0.000001244 3 9 0.000000348 -0.000000429 -0.000001571 4 8 -0.000000120 0.000001609 0.000000539 5 7 -0.000000631 -0.000001987 0.000002586 6 7 0.000000309 0.000000176 -0.000001122 7 7 -0.000001127 -0.000000031 0.000003923 8 7 -0.000001293 -0.000002358 0.000004780 9 7 -0.000000218 0.000005653 0.000001781 10 6 0.000000085 -0.000000316 -0.000000267 11 6 0.000000628 -0.000000771 -0.000002074 12 6 -0.000000352 -0.000002040 0.000001253 13 6 0.000000138 -0.000000341 -0.000000823 14 6 0.000000905 0.000001068 -0.000003489 15 6 0.000000402 -0.000001004 -0.000001859 16 6 0.000000508 -0.000002029 -0.000001012 17 6 0.000000027 0.000001313 -0.000000429 18 6 0.000000375 -0.000000585 -0.000001087 19 6 0.000000069 -0.000002220 -0.000001396 20 6 0.000000442 0.000001364 -0.000000654 21 6 -0.000001193 -0.000003245 0.000003611 22 6 0.000000317 -0.000002427 -0.000001540 23 6 0.000000287 -0.000000345 -0.000001598 24 6 0.000000157 0.000000710 -0.000000380 25 6 -0.000001227 -0.000000952 0.000005170 26 6 -0.000000017 0.000000098 -0.000000448 27 6 0.000000020 0.000002676 0.000000148 28 6 -0.000000119 0.000001242 0.000000398 29 6 -0.000000176 0.000003994 0.000000574 30 6 -0.000000047 0.000003298 0.000000725 31 6 0.000000012 0.000004680 0.000001172 32 1 0.000000624 -0.000002072 -0.000002753 33 1 -0.000000494 -0.000001718 0.000001723 34 1 -0.000000331 -0.000003492 0.000000675 35 1 0.000000783 0.000002348 -0.000002780 36 1 0.000001000 0.000001359 -0.000003688 37 1 0.000001252 0.000000761 -0.000004825 38 1 -0.000000403 0.000001441 0.000001891 39 1 0.000000014 0.000002643 0.000000164 40 1 0.000000304 -0.000003546 -0.000001817 41 1 0.000000232 0.000002664 -0.000000443 42 1 -0.000000979 -0.000004759 0.000002955 43 1 0.000000224 -0.000003506 -0.000001373 44 1 -0.000001586 0.000000299 0.000006296 45 1 0.000000169 -0.000001438 -0.000000827 46 1 0.000000142 0.000003234 -0.000000003 47 1 0.000000024 0.000000806 0.000000249 48 1 -0.000000043 0.000005515 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000067 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.27D-11 DEPred=-7.84D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.86016602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12827 0.00000 0.00000 0.00001 0.00001 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00000 0.00005 0.00005 -3.03716 D90 0.10458 0.00000 0.00000 0.00005 0.00005 0.10463 D91 0.10994 0.00000 0.00000 0.00005 0.00005 0.11000 D92 -3.03145 0.00000 0.00000 0.00005 0.00005 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.773898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589706 2.604824 2 9 0 -3.553217 -0.922590 1.742781 3 9 0 -6.929463 -0.949156 -1.488831 4 8 0 -0.781922 0.296186 -1.225482 5 7 0 -2.162977 1.985912 0.796604 6 7 0 1.557652 -1.052112 0.242968 7 7 0 -1.952325 2.722405 -0.314879 8 7 0 -3.770027 3.465082 0.788670 9 7 0 8.637569 0.813670 -1.740357 10 6 0 -1.499930 -0.193384 -0.121935 11 6 0 -0.867506 -1.557383 0.270770 12 6 0 -1.362020 0.809639 1.042968 13 6 0 -2.968105 -0.399163 -0.485152 14 6 0 -0.773073 -2.484136 -0.937948 15 6 0 0.486266 -1.378399 0.890785 16 6 0 -3.928670 -0.756614 0.453161 17 6 0 -3.409638 -0.235974 -1.795243 18 6 0 2.649083 -0.943725 1.072462 19 6 0 -5.261912 -0.947344 0.151701 20 6 0 -4.738695 -0.418098 -2.151161 21 6 0 -3.256426 2.432408 1.429537 22 6 0 2.388547 -1.197874 2.391562 23 6 0 -5.642521 -0.770710 -1.166598 24 6 0 3.943397 -0.573155 0.490919 25 6 0 -2.940981 3.596733 -0.270618 26 6 0 5.117480 -0.564223 1.250488 27 6 0 4.009613 -0.218088 -0.859913 28 6 0 6.324774 -0.207241 0.682284 29 6 0 5.212692 0.139695 -1.438548 30 6 0 6.379305 0.147852 -0.669341 31 6 0 7.625306 0.515407 -1.260770 32 1 0 -1.527374 -1.994829 1.021256 33 1 0 -0.315940 1.101874 1.117546 34 1 0 -1.683442 0.381065 1.987347 35 1 0 -0.090130 -2.060869 -1.669895 36 1 0 -1.751059 -2.613703 -1.398578 37 1 0 -0.399884 -3.460435 -0.633883 38 1 0 -1.005500 1.237559 -1.313764 39 1 0 -2.679800 0.034328 -2.543594 40 1 0 -5.973247 -1.219443 0.915803 41 1 0 -5.075225 -0.290682 -3.169004 42 1 0 -3.627218 1.983667 2.335881 43 1 0 3.062515 -1.175364 3.230310 44 1 0 -3.059334 4.354098 -1.027026 45 1 0 5.093035 -0.845655 2.293868 46 1 0 3.100955 -0.226670 -1.443267 47 1 0 7.228205 -0.204259 1.274652 48 1 0 5.256838 0.414215 -2.482580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425487 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945540 3.359673 6.046257 2.975117 0.000000 6 N 2.557851 5.327964 8.662612 3.073738 4.835203 7 N 5.860519 4.481385 6.295270 2.843515 1.349886 8 N 7.010916 4.495443 5.886811 4.798695 2.184173 9 N 9.332348 12.796957 15.668544 9.447735 11.156259 10 C 3.792624 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127750 6.341408 2.383655 3.809159 12 C 3.549316 2.879532 6.363944 2.397084 1.444246 13 C 4.968421 2.362206 4.123375 2.410600 2.824838 14 C 3.953267 4.165805 6.368734 2.795165 4.992178 15 C 1.744968 4.153442 7.799990 2.981799 4.283217 16 C 5.204054 1.353378 3.579548 3.718636 3.279798 17 C 6.195071 3.606892 3.604398 2.740932 3.634366 18 C 2.534874 6.238453 9.915079 4.311580 5.640460 19 C 6.511876 2.334905 2.339247 4.849052 4.315471 20 C 7.345990 4.101543 2.349503 4.125910 4.593790 21 C 5.787711 3.382635 5.782996 4.211382 1.339997 22 C 1.711771 5.983416 10.096763 5.036577 5.778993 23 C 7.455133 3.585072 1.338617 4.976661 4.853901 24 C 3.973641 7.608448 11.058022 5.102002 6.627976 25 C 6.977606 4.985268 6.169047 4.057944 2.083026 26 C 4.699344 8.692052 12.360456 6.455516 7.727500 27 C 4.960115 8.029118 10.981501 4.832901 6.760365 28 C 6.069808 9.960477 13.451356 7.375510 8.767264 29 C 6.275436 9.385652 12.190982 6.000440 7.924955 30 C 6.751811 10.277119 13.379024 7.184321 8.859912 31 C 8.175441 11.663984 14.630046 8.410160 10.109681 32 H 2.791837 2.402984 6.047853 3.294280 4.037420 33 H 3.250082 3.869023 7.398555 2.521122 2.072697 34 H 3.180970 2.292463 6.432265 3.337995 2.055081 35 H 4.379222 4.993496 6.931461 2.496354 5.172693 36 H 4.822956 3.996970 5.440104 3.071911 5.113214 37 H 3.908826 4.693900 7.047897 3.822061 5.900635 38 H 5.136276 4.527645 6.317096 0.971578 2.520603 39 H 6.388341 4.477896 4.487694 2.325495 3.902910 40 H 6.928415 2.574599 2.601859 5.816535 4.980629 41 H 8.294219 5.180873 2.587424 4.749120 5.421266 42 H 5.646094 2.967082 5.842491 4.860721 2.124471 43 H 2.444569 6.785614 11.052651 6.066238 6.574372 44 H 7.932412 5.979898 6.581463 4.657536 3.120478 45 H 4.431104 8.664138 12.603967 6.942964 7.931537 46 H 4.882444 7.410345 10.056508 3.923971 6.133640 47 H 6.770411 10.815461 14.444073 8.406144 9.655034 48 H 7.094787 9.861936 12.302529 6.169347 8.262986 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585508 10.854542 12.937325 0.000000 10 C 3.196776 2.956977 4.400786 10.315150 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553921 12 C 3.553956 2.418860 3.593681 10.379724 1.543397 13 C 4.630224 3.287094 4.147058 11.736190 1.526371 14 C 2.979520 5.374655 6.881579 10.003977 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524843 16 C 5.498294 4.074236 4.237977 12.852536 2.558660 17 C 5.430871 3.614864 4.528167 12.092971 2.539440 18 C 1.375147 6.044681 7.792502 6.845608 4.382226 19 C 6.820980 4.963680 4.701165 14.137772 3.846536 20 C 6.765931 4.582418 4.965884 13.439139 3.828558 21 C 6.060130 2.197218 1.319437 12.415138 3.519535 22 C 2.308266 6.444888 7.889262 7.756889 4.737818 23 C 7.342245 5.152167 5.027051 14.379166 4.311112 24 C 2.445947 6.802173 8.711654 5.379324 5.490867 25 C 6.489471 1.320549 1.351569 11.998683 4.057552 26 C 3.731689 7.952008 9.769153 4.820246 6.768396 27 C 2.814969 6.669952 8.763924 4.822622 5.558803 28 C 4.861302 8.836715 10.742545 3.501494 7.865937 29 C 4.196095 7.698732 9.834019 3.503586 6.848628 30 C 5.051787 8.727543 10.776768 2.586531 7.905595 31 C 6.444747 9.874034 11.947987 1.159155 9.223300 32 H 3.318409 4.921193 5.907133 10.901387 2.133739 33 H 2.985781 2.712142 4.198050 9.402977 2.148451 34 H 3.949879 3.294604 3.911755 10.982085 2.193795 35 H 2.718790 5.308817 7.079711 9.189160 2.805568 36 H 4.010088 5.448757 6.768449 10.944737 2.747876 37 H 3.225033 6.382739 7.832261 10.058221 3.485085 38 H 3.773030 2.024602 4.126099 9.661803 1.926789 39 H 5.186645 3.566812 4.905369 11.372572 2.703401 40 H 7.562748 5.763728 5.178331 14.988818 4.705344 41 H 7.497759 5.193961 5.610035 13.831173 4.698599 42 H 6.362320 3.221418 2.146823 12.977272 3.912258 43 H 3.347241 7.273898 8.612722 7.729490 5.746106 44 H 7.221949 2.096436 2.142938 12.241773 4.891883 45 H 4.092401 8.317073 9.970052 5.620680 7.051861 46 H 2.430334 5.958686 8.113012 5.641334 4.786980 47 H 5.825666 9.765966 11.604367 3.480340 8.839169 48 H 4.823142 7.873925 10.074380 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857112 4.479932 17 C 3.532275 3.652600 1.392092 3.569407 4.868054 18 C 3.658645 4.377682 5.854528 4.257437 2.213533 19 C 4.438145 4.369268 2.442874 4.868135 5.811506 20 C 4.706360 4.807467 2.431242 4.633202 6.121751 21 C 4.792506 2.524201 3.430299 5.995367 5.368448 22 C 3.902421 4.462686 6.132466 4.768223 2.429732 23 C 5.048331 5.069751 2.784765 5.167169 6.493392 24 C 4.915481 5.510383 6.982252 5.285698 3.572124 25 C 5.581874 3.462156 4.001743 6.490156 6.151976 26 C 6.145427 6.626800 8.271419 6.570688 4.715974 27 C 5.182513 5.790649 6.990120 5.292934 4.101858 28 C 7.329470 7.762148 9.367889 7.628161 5.958462 29 C 6.539927 7.059290 8.253773 6.554729 5.483567 30 C 7.503859 7.956008 9.365213 7.626009 6.284214 31 C 8.875242 9.282553 10.661068 8.923802 7.692957 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616621 34 H 2.714768 1.085744 2.893503 4.194698 3.000965 35 H 2.150346 4.149354 3.528118 1.086882 2.712025 36 H 2.164070 4.222767 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747836 3.732109 39 H 3.706561 3.898856 2.123256 3.543497 4.880034 40 H 5.157409 5.039520 3.415613 5.663713 6.461517 41 H 5.580455 5.721828 3.413911 5.319527 6.971026 42 H 4.941632 2.860260 3.751071 6.231000 5.505682 43 H 4.934560 5.319888 7.125694 5.813691 3.485924 44 H 6.436924 4.441727 4.784917 7.210851 7.007909 45 H 6.334630 6.780301 8.538400 6.894960 4.845078 46 H 4.522986 5.212816 6.146644 4.512161 3.689293 47 H 8.269175 8.652954 10.348895 8.608942 6.854174 48 H 6.998265 7.509668 8.502998 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740381 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188429 6.811814 4.132501 4.810811 22 C 6.622639 7.216200 1.368392 7.975542 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874295 7.707616 1.466548 9.219154 9.076528 25 C 4.522280 4.151357 7.325875 5.119933 4.784045 26 C 9.083258 9.060682 2.503737 10.444419 10.427692 27 C 8.064150 7.477998 2.472177 9.355017 8.845351 28 C 10.270708 10.044787 3.768999 11.622417 11.422488 29 C 9.377976 8.637878 3.748474 10.650252 9.992450 30 C 10.408286 9.860952 4.259104 11.721411 11.230584 31 C 11.749466 11.073402 5.686460 13.046651 12.431120 32 H 2.760821 3.816957 4.306999 3.974937 4.781516 33 H 4.116699 4.454789 3.602481 5.440109 5.705745 34 H 2.947726 4.203388 4.621997 4.235529 5.205812 35 H 4.576334 3.790130 4.033834 5.595129 4.953733 36 H 3.408769 2.926059 5.315648 4.184042 3.783257 37 H 4.576532 4.561198 4.306001 5.529203 5.512099 38 H 3.955208 2.860594 4.879349 5.003841 4.168834 39 H 3.341527 1.079702 6.513789 3.859481 2.144234 40 H 2.146752 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338360 4.694713 7.039730 4.004209 5.209357 43 H 7.534227 8.247873 2.209274 8.878396 9.507501 44 H 5.391296 4.667079 8.066027 5.860549 5.182450 45 H 9.208002 9.454522 2.733926 10.574693 10.798334 46 H 7.300200 6.520108 2.654665 8.544053 7.873874 47 H 11.200705 11.071990 4.642849 12.562492 12.449443 48 H 9.714061 8.717969 4.613319 10.928740 10.035600 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763752 8.794375 0.000000 24 C 7.858235 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213028 8.084712 0.000000 26 C 8.895738 3.025002 11.030075 1.398391 9.195983 27 C 8.066104 3.762967 9.672804 1.398286 7.950528 28 C 9.966219 4.404188 12.122377 2.416914 10.061435 29 C 9.230839 4.943139 10.896717 2.417045 8.932948 30 C 10.122835 5.206366 12.067117 2.792794 9.945928 31 C 11.372103 6.610484 13.330348 4.220170 11.050855 32 H 4.770403 4.224608 4.818673 5.677301 5.910397 33 H 3.242548 3.771765 6.090677 4.619560 3.878423 34 H 2.644511 4.386061 5.191171 5.900097 4.125571 35 H 6.310423 4.835704 5.722487 4.811626 6.487972 36 H 5.977257 5.788443 4.312066 6.337260 6.423218 37 H 6.866086 4.695514 5.916388 5.335322 7.509512 38 H 3.744333 5.583935 5.055369 5.570202 3.224894 39 H 4.676436 7.180685 3.364805 7.310543 4.233836 40 H 4.580508 8.491050 2.155722 9.946760 5.813586 41 H 5.645337 9.351513 2.135856 9.737062 5.297890 42 H 1.077179 6.805493 4.890338 8.200941 3.141137 43 H 7.495853 1.076215 9.760851 2.939877 8.430384 44 H 3.125130 8.496502 5.740730 8.695988 1.076922 45 H 9.011451 2.729076 11.279743 2.155586 9.531884 46 H 7.465922 4.019537 8.764753 2.137951 7.245586 47 H 10.812191 5.065278 13.112442 3.397099 10.965753 48 H 9.584019 5.880747 11.042276 3.397311 9.067824 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800975 6.111778 8.060187 7.485674 8.364495 33 H 5.684681 4.935894 6.782501 6.166455 6.994957 34 H 6.905727 6.393493 8.135160 7.704004 8.492365 35 H 6.155306 4.567253 7.079525 5.745948 6.908917 36 H 7.641645 6.262146 8.679869 7.488432 8.617469 37 H 6.510008 5.477916 7.585289 6.716356 7.679739 38 H 6.878422 5.241779 7.733342 6.315599 7.492535 39 H 8.692002 6.902662 9.568020 7.970173 9.251654 40 H 11.115105 10.188885 12.341816 11.511535 12.528675 41 H 11.112964 9.373978 12.033261 10.441309 11.732301 42 H 9.172761 8.566330 10.323595 9.787264 10.608113 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810058 8.420382 10.573034 9.292844 10.339649 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310458 3.326623 0.000000 34 H 9.860076 2.569545 1.773748 0.000000 35 H 8.144479 3.051610 4.221819 4.677296 0.000000 36 H 9.885673 2.507716 4.711259 4.520806 1.771418 37 H 8.977972 2.481677 4.887660 4.824468 1.768631 38 H 8.661127 4.021567 2.530844 3.477142 3.441563 39 H 10.395782 4.260719 4.486807 4.652137 3.443776 40 H 13.880483 4.514214 6.118361 4.702367 6.481118 41 H 12.868358 5.748882 6.554733 6.208333 5.498369 42 H 11.904242 4.686791 3.636820 2.543241 6.701903 43 H 6.621749 5.159315 4.589504 5.146993 5.893666 44 H 11.355691 6.844796 4.764699 5.173443 7.097975 45 H 4.571688 6.838857 5.868016 6.893434 6.637270 46 H 4.588434 5.533688 4.471909 5.918523 3.687638 47 H 2.665328 8.940387 7.657988 8.959240 8.104035 48 H 2.666965 8.006616 6.670055 8.255230 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785411 0.000000 39 H 3.030790 4.588942 2.400735 0.000000 40 H 5.012703 6.203705 5.973804 4.938234 0.000000 41 H 4.425033 6.191364 4.726531 2.496964 4.284237 42 H 6.213048 6.990954 4.555215 5.339176 4.216680 43 H 6.831246 5.669370 6.558929 8.232588 9.327587 44 H 7.099287 8.264028 3.743430 4.593956 6.582539 45 H 7.975072 6.751368 7.385588 9.197411 11.158019 46 H 5.407584 4.834068 4.361619 5.890329 9.428253 47 H 9.673611 8.510754 8.750579 10.620946 13.245290 48 H 7.710639 7.101345 6.423465 7.945959 11.846208 41 42 43 44 45 41 H 0.000000 42 H 6.129694 0.000000 43 H 10.390222 7.451980 0.000000 44 H 5.497806 4.153381 9.283151 0.000000 45 H 11.556145 9.167859 2.260231 10.223839 0.000000 46 H 8.356566 8.027195 4.769049 7.688034 4.279918 47 H 13.081588 11.124452 4.703256 11.485199 2.451355 48 H 10.378804 10.227766 6.322889 9.316653 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462106083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063786807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3036 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003460 -0.000002029 2 9 0.000000161 -0.000003754 -0.000001516 3 9 0.000000393 -0.000000399 -0.000001586 4 8 -0.000000074 0.000001280 0.000000556 5 7 -0.000000951 -0.000001967 0.000003248 6 7 0.000000413 0.000000261 -0.000001358 7 7 -0.000000940 -0.000000478 0.000003883 8 7 -0.000001402 -0.000002666 0.000004932 9 7 -0.000000339 0.000005657 0.000001804 10 6 0.000000033 -0.000000459 -0.000000194 11 6 0.000000413 -0.000000650 -0.000002181 12 6 -0.000000433 -0.000002007 0.000001199 13 6 0.000000136 -0.000000445 -0.000000299 14 6 0.000000954 0.000001066 -0.000003376 15 6 0.000000474 -0.000001215 -0.000001797 16 6 -0.000000008 -0.000002176 -0.000001162 17 6 0.000000217 0.000001331 -0.000000343 18 6 0.000000149 -0.000000529 -0.000001042 19 6 0.000000473 -0.000002093 -0.000001576 20 6 0.000000031 0.000001330 -0.000000750 21 6 -0.000000858 -0.000003084 0.000003303 22 6 0.000000262 -0.000002653 -0.000001451 23 6 0.000000365 -0.000000453 -0.000000909 24 6 0.000000062 0.000000766 -0.000000496 25 6 -0.000001543 -0.000000417 0.000005302 26 6 0.000000070 0.000000051 -0.000000336 27 6 0.000000090 0.000002683 0.000000113 28 6 0.000000099 0.000001386 0.000000265 29 6 -0.000000100 0.000003941 0.000000509 30 6 -0.000000239 0.000003249 0.000000773 31 6 0.000000187 0.000004702 0.000001189 32 1 0.000000647 -0.000001979 -0.000002820 33 1 -0.000000496 -0.000001707 0.000001708 34 1 -0.000000252 -0.000003451 0.000000593 35 1 0.000000839 0.000002376 -0.000002837 36 1 0.000000974 0.000001362 -0.000003691 37 1 0.000001280 0.000000753 -0.000004828 38 1 -0.000000446 0.000001595 0.000001857 39 1 0.000000167 0.000002673 -0.000000059 40 1 0.000000418 -0.000003473 -0.000001995 41 1 0.000000247 0.000002684 -0.000000611 42 1 -0.000000786 -0.000004632 0.000002681 43 1 0.000000196 -0.000003506 -0.000001357 44 1 -0.000001577 0.000000353 0.000006200 45 1 0.000000150 -0.000001367 -0.000000768 46 1 0.000000128 0.000003172 -0.000000027 47 1 -0.000000018 0.000000879 0.000000254 48 1 -0.000000037 0.000005469 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000080 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 5.00D-11 DEPred=-1.77D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.03203734D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38094 0.61906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91645 -0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 -0.00000 0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00001 -0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96975 D34 -0.81956 0.00000 0.00001 -0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 -0.00000 0.00001 1.23091 D36 1.18633 0.00000 0.00001 -0.00000 0.00000 1.18634 D37 -2.94665 0.00000 0.00001 -0.00000 0.00000 -2.94664 D38 -0.89618 -0.00000 0.00001 -0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 -0.00000 0.00001 -0.00000 0.00000 1.85359 D64 -1.27819 0.00000 0.00001 -0.00000 0.00001 -1.27818 D65 -2.27089 -0.00000 0.00001 -0.00000 0.00000 -2.27089 D66 0.88051 0.00000 0.00001 -0.00000 0.00001 0.88052 D67 -0.17796 -0.00000 0.00001 -0.00000 0.00000 -0.17795 D68 2.97345 0.00000 0.00001 -0.00000 0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00003 -0.00000 -0.00003 -3.03719 D90 0.10463 -0.00000 -0.00003 -0.00000 -0.00003 0.10460 D91 0.11000 -0.00000 -0.00003 -0.00000 -0.00004 0.10996 D92 -3.03140 -0.00000 -0.00003 -0.00000 -0.00003 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.840652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589729 2.604814 2 9 0 -3.553212 -0.922588 1.742782 3 9 0 -6.929470 -0.949140 -1.488817 4 8 0 -0.781925 0.296180 -1.225491 5 7 0 -2.162967 1.985909 0.796604 6 7 0 1.557650 -1.052117 0.242962 7 7 0 -1.952320 2.722401 -0.314881 8 7 0 -3.770011 3.465085 0.788682 9 7 0 8.637566 0.813689 -1.740344 10 6 0 -1.499930 -0.193389 -0.121941 11 6 0 -0.867508 -1.557390 0.270760 12 6 0 -1.362011 0.809633 1.042962 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773077 -2.484140 -0.937960 15 6 0 0.486264 -1.378410 0.890776 16 6 0 -3.928670 -0.756610 0.453164 17 6 0 -3.409644 -0.235972 -1.795242 18 6 0 2.649080 -0.943732 1.072458 19 6 0 -5.261913 -0.947334 0.151709 20 6 0 -4.738703 -0.418090 -2.151155 21 6 0 -3.256408 2.432409 1.429545 22 6 0 2.388543 -1.197891 2.391556 23 6 0 -5.642526 -0.770699 -1.166589 24 6 0 3.943394 -0.573156 0.490919 25 6 0 -2.940973 3.596733 -0.270612 26 6 0 5.117469 -0.564187 1.250500 27 6 0 4.009618 -0.218120 -0.859920 28 6 0 6.324764 -0.207200 0.682298 29 6 0 5.212697 0.139668 -1.438552 30 6 0 6.379302 0.147861 -0.669334 31 6 0 7.625304 0.515422 -1.260759 32 1 0 -1.527377 -1.994837 1.021245 33 1 0 -0.315930 1.101865 1.117535 34 1 0 -1.683429 0.381059 1.987342 35 1 0 -0.090132 -2.060872 -1.669906 36 1 0 -1.751063 -2.613702 -1.398592 37 1 0 -0.399891 -3.460441 -0.633898 38 1 0 -1.005501 1.237553 -1.313771 39 1 0 -2.679808 0.034327 -2.543596 40 1 0 -5.973247 -1.219430 0.915813 41 1 0 -5.075236 -0.290674 -3.168997 42 1 0 -3.627194 1.983669 2.335893 43 1 0 3.062510 -1.175388 3.230305 44 1 0 -3.059329 4.354098 -1.027019 45 1 0 5.093018 -0.845591 2.293887 46 1 0 3.100966 -0.226729 -1.443284 47 1 0 7.228188 -0.204189 1.274676 48 1 0 5.256849 0.414164 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945542 3.359671 6.046257 2.975119 0.000000 6 N 2.557852 5.327960 8.662614 3.073739 4.835195 7 N 5.860524 4.481381 6.295265 2.843516 1.349886 8 N 7.010916 4.495440 5.886812 4.798699 2.184174 9 N 9.332349 12.796949 15.668550 9.447735 11.156241 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549318 2.879531 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953266 4.165810 6.368740 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204050 1.353377 3.579548 3.718636 3.279797 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238446 9.915078 4.311583 5.640451 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787709 3.382634 5.783000 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036581 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608440 11.058023 5.102004 6.627963 25 C 6.977610 4.985263 6.169043 4.057947 2.083026 26 C 4.699343 8.692037 12.360453 6.455510 7.727467 27 C 4.960116 8.029118 10.981509 4.832911 6.760371 28 C 6.069808 9.960463 13.451354 7.375505 8.767232 29 C 6.275437 9.385651 12.190990 6.000448 7.924957 30 C 6.751812 10.277111 13.379027 7.184322 8.859895 31 C 8.175441 11.663976 14.630051 8.410161 10.109664 32 H 2.791835 2.402986 6.047851 3.294280 4.037422 33 H 3.250089 3.869024 7.398554 2.521121 2.072697 34 H 3.180967 2.292464 6.432267 3.337995 2.055081 35 H 4.379221 4.993501 6.931470 2.496352 5.172693 36 H 4.822954 3.996979 5.440111 3.071906 5.113216 37 H 3.908823 4.693905 7.047902 3.822059 5.900636 38 H 5.136283 4.527644 6.317094 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902914 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421267 42 H 5.646088 2.967084 5.842499 4.860724 2.124471 43 H 2.444568 6.785604 11.052646 6.066244 6.574367 44 H 7.932417 5.979893 6.581457 4.657538 3.120478 45 H 4.431103 8.664118 12.603959 6.942954 7.931492 46 H 4.882446 7.410353 10.056520 3.923992 6.133666 47 H 6.770410 10.815443 14.444069 8.406135 9.654992 48 H 7.094788 9.861940 12.302542 6.169360 8.263000 6 7 8 9 10 6 N 0.000000 7 N 5.184406 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585509 10.854530 12.937304 0.000000 10 C 3.196774 2.956977 4.400788 10.315147 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553921 12 C 3.553947 2.418860 3.593681 10.379708 1.543397 13 C 4.630224 3.287091 4.147060 11.736189 1.526371 14 C 2.979523 5.374654 6.881582 10.003984 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498292 4.074232 4.237977 12.852533 2.558660 17 C 5.430873 3.614862 4.528172 12.092976 2.539440 18 C 1.375147 6.044677 7.792491 6.845608 4.382223 19 C 6.820979 4.963675 4.701165 14.137772 3.846536 20 C 6.765933 4.582414 4.965889 13.439145 3.828558 21 C 6.060121 2.197218 1.319437 12.415115 3.519537 22 C 2.308266 6.444888 7.889255 7.756890 4.737817 23 C 7.342246 5.152162 5.027052 14.379170 4.311112 24 C 2.445947 6.802165 8.711639 5.379324 5.490864 25 C 6.489467 1.320549 1.351569 11.998667 4.057553 26 C 3.731691 7.951980 9.769115 4.820246 6.768386 27 C 2.814968 6.669965 8.763932 4.822622 5.558807 28 C 4.861304 8.836687 10.742508 3.501494 7.865928 29 C 4.196094 7.698741 9.834023 3.503586 6.848631 30 C 5.051787 8.727532 10.776750 2.586532 7.905592 31 C 6.444747 9.874022 11.947967 1.159155 9.223296 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985770 2.712144 4.198050 9.402957 2.148450 34 H 3.949868 3.294604 3.911755 10.982065 2.193796 35 H 2.718793 5.308817 7.079714 9.189167 2.805569 36 H 4.010091 5.448755 6.768454 10.944744 2.747876 37 H 3.225039 6.382738 7.832263 10.058232 3.485085 38 H 3.773030 2.024604 4.126102 9.661799 1.926789 39 H 5.186648 3.566812 4.905376 11.372580 2.703402 40 H 7.562746 5.763722 5.178329 14.988816 4.705344 41 H 7.497763 5.193958 5.610041 13.831183 4.698599 42 H 6.362309 3.221417 2.146823 12.977246 3.912261 43 H 3.347241 7.273900 8.612715 7.729491 5.746106 44 H 7.221946 2.096436 2.142938 12.241760 4.891884 45 H 4.092404 8.317032 9.969998 5.620680 7.051847 46 H 2.430332 5.958721 8.113044 5.641334 4.786993 47 H 5.825668 9.765928 11.604315 3.480340 8.839157 48 H 4.823140 7.873947 10.074400 3.484222 7.183024 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377672 5.854527 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807467 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430303 5.995371 5.368446 22 C 3.902421 4.462680 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510369 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145429 6.626772 8.271411 6.570701 4.715975 27 C 5.182513 5.790650 6.990126 5.292930 4.101858 28 C 7.329472 7.762122 9.367883 7.628174 5.958463 29 C 6.539927 7.059288 8.253778 6.554727 5.483567 30 C 7.503860 7.955993 9.365212 7.626016 6.284214 31 C 8.875243 9.282538 10.661067 8.923809 7.692958 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123257 3.543496 4.880036 40 H 5.157410 5.039520 3.415613 5.663720 6.461515 41 H 5.580455 5.721828 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751077 6.231005 5.505677 43 H 4.934560 5.319884 7.125692 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334633 6.780264 8.538389 6.894980 4.845080 46 H 4.522985 5.212833 6.146657 4.512147 3.689292 47 H 8.269177 8.652921 10.348885 8.608959 6.854175 48 H 6.998265 7.509675 8.503008 6.866298 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188436 6.811801 4.132503 4.810817 22 C 6.622633 7.216200 1.368392 7.975536 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076530 25 C 4.522277 4.151358 7.325869 5.119928 4.784045 26 C 9.083248 9.060680 2.503737 10.444411 10.427691 27 C 8.064153 7.478007 2.472178 9.355022 8.845360 28 C 10.270699 10.044786 3.769000 11.622410 11.422488 29 C 9.377979 8.637887 3.748474 10.650256 9.992460 30 C 10.408283 9.860956 4.259105 11.721410 11.230589 31 C 11.749463 11.073406 5.686461 13.046650 12.431127 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602469 5.440109 5.705745 34 H 2.947727 4.203390 4.621982 4.235531 5.205814 35 H 4.576341 3.790135 4.033837 5.595137 4.953740 36 H 3.408777 2.926060 5.315650 4.184051 3.783261 37 H 4.576537 4.561199 4.306007 5.529208 5.512101 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338366 4.694722 7.039714 4.004216 5.209367 43 H 7.534221 8.247873 2.209275 8.878389 9.507500 44 H 5.391291 4.667079 8.066024 5.860542 5.182447 45 H 9.207987 9.454516 2.733927 10.574681 10.798329 46 H 7.300210 6.520123 2.654666 8.544064 7.873888 47 H 11.200693 11.071986 4.642849 12.562481 12.449440 48 H 9.714068 8.717982 4.613319 10.928749 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780120 0.000000 23 C 4.763756 8.794371 0.000000 24 C 7.858218 2.533826 9.730170 0.000000 25 C 2.084631 7.647176 5.213025 8.084702 0.000000 26 C 8.895699 3.025000 11.030071 1.398391 9.195951 27 C 8.066108 3.762969 9.672811 1.398286 7.950541 28 C 9.966182 4.404187 12.122374 2.416914 10.061402 29 C 9.230839 4.943140 10.896724 2.417045 8.932956 30 C 10.122814 5.206367 12.067119 2.792795 9.945915 31 C 11.372081 6.610485 13.330352 4.220170 11.050840 32 H 4.770405 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771762 6.090677 4.619543 3.878423 34 H 2.644511 4.386050 5.191173 5.900080 4.125571 35 H 6.310426 4.835705 5.722495 4.811631 6.487974 36 H 5.977262 5.788443 4.312073 6.337264 6.423218 37 H 6.866089 4.695516 5.916393 5.335330 7.509513 38 H 3.744336 5.583939 5.055368 5.570200 3.224897 39 H 4.676443 7.180687 3.364805 7.310548 4.233840 40 H 4.580509 8.491043 2.155722 9.946756 5.813580 41 H 5.645344 9.351513 2.135856 9.737066 5.297891 42 H 1.077179 6.805478 4.890346 8.200920 3.141137 43 H 7.495843 1.076215 9.760846 2.939877 8.430383 44 H 3.125130 8.496502 5.740725 8.695981 1.076922 45 H 9.011398 2.729073 11.279735 2.155586 9.531836 46 H 7.465948 4.019540 8.764766 2.137951 7.245623 47 H 10.812141 5.065276 13.112437 3.397100 10.965708 48 H 9.584032 5.880749 11.042288 3.397311 9.067848 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060190 7.485674 8.364496 33 H 5.684649 4.935894 6.782470 6.166451 6.994938 34 H 6.905696 6.393489 8.135130 7.703998 8.492346 35 H 6.155318 4.567249 7.079538 5.745946 6.908924 36 H 7.641657 6.262142 8.679881 7.488431 8.617475 37 H 6.510031 5.477910 7.585310 6.716353 7.679750 38 H 6.878409 5.241792 7.733330 6.315608 7.492532 39 H 8.692003 6.902674 9.568022 7.970185 9.251660 40 H 11.115095 10.188888 12.341807 11.511538 12.528672 41 H 11.112966 9.373989 12.033264 10.441322 11.732309 42 H 9.172720 8.566329 10.323554 9.787260 10.608089 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810028 8.420398 10.573003 9.292857 10.339638 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310438 3.326626 0.000000 34 H 9.860057 2.569548 1.773748 0.000000 35 H 8.144485 3.051610 4.221814 4.677294 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977983 2.481677 4.887659 4.824468 1.768631 38 H 8.661124 4.021567 2.530844 3.477143 3.441561 39 H 10.395790 4.260715 4.486807 4.652139 3.443779 40 H 13.880481 4.514213 6.118361 4.702369 6.481126 41 H 12.868367 5.748879 6.554733 6.208335 5.498376 42 H 11.904216 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589503 5.146982 5.893666 44 H 11.355679 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838861 5.867973 6.893394 6.637289 46 H 4.588434 5.533685 4.471927 5.918534 3.687621 47 H 2.665328 8.940390 7.657949 8.959203 8.104051 48 H 2.666965 8.006614 6.670060 8.255232 5.947812 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030786 4.588940 2.400734 0.000000 40 H 5.012714 6.203711 5.973802 4.938234 0.000000 41 H 4.425034 6.191366 4.726530 2.496964 4.284237 42 H 6.213056 6.990958 4.555218 5.339184 4.216685 43 H 6.831246 5.669370 6.558935 8.232591 9.327578 44 H 7.099286 8.264029 3.743432 4.593959 6.582532 45 H 7.975090 6.751401 7.385569 9.197408 11.158004 46 H 5.407571 4.834046 4.361647 5.890347 9.428262 47 H 9.673627 8.510782 8.750561 10.620945 13.245277 48 H 7.710632 7.101333 6.423483 7.945975 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390222 7.451964 0.000000 44 H 5.497804 4.153381 9.283153 0.000000 45 H 11.556143 9.167802 2.260223 10.223793 0.000000 46 H 8.356582 8.027215 4.769053 7.688074 4.279919 47 H 13.081588 11.124398 4.703252 11.485155 2.451354 48 H 10.378821 10.227774 6.322893 9.316683 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464291244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065971992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2513 965. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000003445 -0.000002104 2 9 0.000000214 -0.000003822 -0.000001291 3 9 0.000000382 -0.000000421 -0.000001562 4 8 -0.000000096 0.000001500 0.000000560 5 7 -0.000000697 -0.000001881 0.000002717 6 7 0.000000320 0.000000207 -0.000001257 7 7 -0.000001124 -0.000000233 0.000004022 8 7 -0.000001427 -0.000002423 0.000004890 9 7 -0.000000235 0.000005670 0.000001772 10 6 0.000000029 -0.000000358 -0.000000210 11 6 0.000000545 -0.000000707 -0.000002122 12 6 -0.000000376 -0.000001991 0.000001262 13 6 0.000000133 -0.000000375 -0.000000707 14 6 0.000000917 0.000001058 -0.000003453 15 6 0.000000388 -0.000001108 -0.000001790 16 6 0.000000303 -0.000002070 -0.000001163 17 6 0.000000112 0.000001304 -0.000000345 18 6 0.000000293 -0.000000544 -0.000001064 19 6 0.000000222 -0.000002176 -0.000001449 20 6 0.000000309 0.000001345 -0.000000653 21 6 -0.000001040 -0.000003326 0.000003553 22 6 0.000000293 -0.000002560 -0.000001442 23 6 0.000000310 -0.000000377 -0.000001382 24 6 0.000000173 0.000000747 -0.000000450 25 6 -0.000001196 -0.000000810 0.000005122 26 6 0.000000059 0.000000078 -0.000000431 27 6 0.000000075 0.000002704 0.000000108 28 6 -0.000000022 0.000001311 0.000000254 29 6 -0.000000068 0.000003985 0.000000607 30 6 -0.000000064 0.000003295 0.000000724 31 6 -0.000000137 0.000004615 0.000001286 32 1 0.000000636 -0.000002029 -0.000002781 33 1 -0.000000525 -0.000001727 0.000001722 34 1 -0.000000289 -0.000003469 0.000000617 35 1 0.000000801 0.000002355 -0.000002801 36 1 0.000001006 0.000001360 -0.000003682 37 1 0.000001264 0.000000761 -0.000004829 38 1 -0.000000420 0.000001479 0.000001878 39 1 0.000000049 0.000002649 0.000000105 40 1 0.000000342 -0.000003519 -0.000001884 41 1 0.000000228 0.000002671 -0.000000508 42 1 -0.000000919 -0.000004700 0.000002850 43 1 0.000000219 -0.000003506 -0.000001367 44 1 -0.000001600 0.000000360 0.000006235 45 1 0.000000162 -0.000001430 -0.000000799 46 1 0.000000132 0.000003229 -0.000000008 47 1 -0.000000018 0.000000814 0.000000232 48 1 -0.000000050 0.000005511 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -7.19D-11 DEPred=-2.84D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.67268401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96349 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24632 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00000 0.00000 1.85360 D64 -1.27818 0.00000 0.00000 0.00000 0.00000 -1.27818 D65 -2.27089 0.00000 0.00000 0.00000 0.00000 -2.27089 D66 0.88052 -0.00000 0.00000 0.00000 0.00000 0.88052 D67 -0.17795 0.00000 0.00000 0.00000 0.00000 -0.17795 D68 2.97346 -0.00000 0.00000 0.00000 0.00000 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10996 0.00000 0.00000 0.00004 0.00004 0.11001 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.827264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589722 2.604822 2 9 0 -3.553214 -0.922579 1.742784 3 9 0 -6.929467 -0.949149 -1.488820 4 8 0 -0.781922 0.296175 -1.225490 5 7 0 -2.162967 1.985912 0.796596 6 7 0 1.557650 -1.052115 0.242968 7 7 0 -1.952318 2.722399 -0.314892 8 7 0 -3.770011 3.465088 0.788664 9 7 0 8.637560 0.813696 -1.740348 10 6 0 -1.499929 -0.193389 -0.121939 11 6 0 -0.867508 -1.557388 0.270768 12 6 0 -1.362011 0.809637 1.042960 13 6 0 -2.968105 -0.399164 -0.485152 14 6 0 -0.773077 -2.484145 -0.937947 15 6 0 0.486263 -1.378406 0.890784 16 6 0 -3.928670 -0.756607 0.453165 17 6 0 -3.409641 -0.235981 -1.795243 18 6 0 2.649080 -0.943731 1.072462 19 6 0 -5.261912 -0.947334 0.151709 20 6 0 -4.738699 -0.418102 -2.151157 21 6 0 -3.256410 2.432415 1.429533 22 6 0 2.388546 -1.197888 2.391561 23 6 0 -5.642524 -0.770705 -1.166591 24 6 0 3.943393 -0.573155 0.490921 25 6 0 -2.940971 3.596732 -0.270629 26 6 0 5.117478 -0.564233 1.250488 27 6 0 4.009607 -0.218073 -0.859906 28 6 0 6.324771 -0.207244 0.682285 29 6 0 5.212684 0.139718 -1.438540 30 6 0 6.379299 0.147865 -0.669335 31 6 0 7.625299 0.515427 -1.260762 32 1 0 -1.527378 -1.994831 1.021256 33 1 0 -0.315930 1.101870 1.117533 34 1 0 -1.683432 0.381067 1.987341 35 1 0 -0.090132 -2.060881 -1.669894 36 1 0 -1.751063 -2.613709 -1.398578 37 1 0 -0.399891 -3.460444 -0.633880 38 1 0 -1.005499 1.237548 -1.313775 39 1 0 -2.679804 0.034315 -2.543597 40 1 0 -5.973247 -1.219427 0.915813 41 1 0 -5.075231 -0.290690 -3.169000 42 1 0 -3.627198 1.983679 2.335882 43 1 0 3.062514 -1.175380 3.230310 44 1 0 -3.059326 4.354093 -1.027039 45 1 0 5.093035 -0.845679 2.293864 46 1 0 3.100948 -0.226647 -1.443259 47 1 0 7.228203 -0.204270 1.274652 48 1 0 5.256828 0.414250 -2.482569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531199 4.239820 6.277936 0.000000 5 N 4.945546 3.359670 6.046258 2.975118 0.000000 6 N 2.557851 5.327960 8.662612 3.073736 4.835194 7 N 5.860528 4.481380 6.295267 2.843515 1.349886 8 N 7.010921 4.495438 5.886814 4.798698 2.184174 9 N 9.332348 12.796947 15.668543 9.447728 11.156234 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341407 2.383655 3.809158 12 C 3.549322 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362206 4.123375 2.410600 2.824839 14 C 3.953264 4.165809 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799989 2.981801 4.283215 16 C 5.204054 1.353378 3.579548 3.718636 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238448 9.915077 4.311581 5.640453 19 C 6.511875 2.334905 2.339247 4.849052 4.315470 20 C 7.345990 4.101543 2.349503 4.125910 4.593793 21 C 5.787715 3.382632 5.783001 4.211384 1.339997 22 C 1.711771 5.983412 10.096761 5.036581 5.778993 23 C 7.455131 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608441 11.058021 5.102001 6.627963 25 C 6.977614 4.985262 6.169045 4.057946 2.083026 26 C 4.699344 8.692046 12.360455 6.455516 7.727492 27 C 4.960115 8.029109 10.981500 4.832893 6.760341 28 C 6.069808 9.960470 13.451355 7.375509 8.767252 29 C 6.275435 9.385642 12.190980 6.000431 7.924928 30 C 6.751811 10.277110 13.379022 7.184316 8.859891 31 C 8.175441 11.663975 14.630044 8.410154 10.109658 32 H 2.791836 2.402985 6.047850 3.294280 4.037421 33 H 3.250092 3.869023 7.398555 2.521121 2.072697 34 H 3.180973 2.292463 6.432267 3.337995 2.055081 35 H 4.379219 4.993500 6.931467 2.496353 5.172693 36 H 4.822953 3.996977 5.440108 3.071908 5.113215 37 H 3.908820 4.693904 7.047899 3.822060 5.900635 38 H 5.136285 4.527643 6.317094 0.971578 2.520604 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928412 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749120 5.421269 42 H 5.646095 2.967082 5.842500 4.860723 2.124471 43 H 2.444569 6.785609 11.052648 6.066244 6.574373 44 H 7.932421 5.979893 6.581459 4.657537 3.120478 45 H 4.431104 8.664135 12.603966 6.942968 7.931537 46 H 4.882444 7.410335 10.056506 3.923958 6.133609 47 H 6.770411 10.815455 14.444073 8.406144 9.655025 48 H 7.094786 9.861925 12.302527 6.169335 8.262953 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854520 12.937295 0.000000 10 C 3.196772 2.956976 4.400787 10.315142 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553921 12 C 3.553946 2.418860 3.593681 10.379704 1.543397 13 C 4.630222 3.287091 4.147060 11.736184 1.526371 14 C 2.979523 5.374654 6.881582 10.003984 2.538059 15 C 1.293832 4.921071 6.448700 8.841483 2.524843 16 C 5.498291 4.074232 4.237976 12.852529 2.558660 17 C 5.430870 3.614864 4.528173 12.092969 2.539440 18 C 1.375147 6.044678 7.792494 6.845608 4.382224 19 C 6.820978 4.963676 4.701165 14.137767 3.846536 20 C 6.765931 4.582416 4.965890 13.439138 3.828558 21 C 6.060120 2.197218 1.319437 12.415109 3.519537 22 C 2.308266 6.444893 7.889261 7.756889 4.737820 23 C 7.342244 5.152163 5.027054 14.379163 4.311112 24 C 2.445947 6.802163 8.711639 5.379324 5.490863 25 C 6.489464 1.320549 1.351569 11.998656 4.057552 26 C 3.731689 7.952005 9.769143 4.820246 6.768394 27 C 2.814969 6.669930 8.763898 4.822622 5.558794 28 C 4.861302 8.836707 10.742531 3.501494 7.865933 29 C 4.196095 7.698707 9.833989 3.503586 6.848618 30 C 5.051787 8.727525 10.776744 2.586532 7.905588 31 C 6.444747 9.874014 11.947959 1.159155 9.223292 32 H 3.318410 4.921192 5.907133 10.901388 2.133739 33 H 2.985769 2.712144 4.198050 9.402953 2.148451 34 H 3.949868 3.294604 3.911755 10.982063 2.193795 35 H 2.718792 5.308817 7.079714 9.189166 2.805569 36 H 4.010090 5.448755 6.768453 10.944743 2.747876 37 H 3.225039 6.382738 7.832262 10.058235 3.485085 38 H 3.773028 2.024603 4.126101 9.661792 1.926789 39 H 5.186645 3.566813 4.905377 11.372571 2.703401 40 H 7.562746 5.763723 5.178329 14.988812 4.705344 41 H 7.497760 5.193961 5.610043 13.831174 4.698599 42 H 6.362309 3.221418 2.146823 12.977242 3.912261 43 H 3.347241 7.273904 8.612721 7.729490 5.746108 44 H 7.221944 2.096436 2.142938 12.241747 4.891883 45 H 4.092400 8.317078 9.970051 5.620681 7.051862 46 H 2.430335 5.958656 8.112981 5.641335 4.786968 47 H 5.825666 9.765962 11.604356 3.480340 8.839167 48 H 4.823142 7.873891 10.074344 3.484222 7.183005 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479931 17 C 3.532274 3.652601 1.392092 3.569407 4.868054 18 C 3.658645 4.377674 5.854527 4.257438 2.213532 19 C 4.438145 4.369268 2.442874 4.868139 5.811504 20 C 4.706359 4.807468 2.431242 4.633203 6.121750 21 C 4.792506 2.524201 3.430303 5.995370 5.368446 22 C 3.902421 4.462685 6.132466 4.768222 2.429732 23 C 5.048331 5.069752 2.784766 5.167172 6.493391 24 C 4.915481 5.510370 6.982249 5.285701 3.572123 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626792 8.271417 6.570688 4.715974 27 C 5.182513 5.790628 6.990114 5.292942 4.101858 28 C 7.329469 7.762137 9.367886 7.628164 5.958462 29 C 6.539927 7.059267 8.253766 6.554738 5.483567 30 C 7.503859 7.955990 9.365208 7.626015 6.284214 31 C 8.875242 9.282534 10.661062 8.923809 7.692957 32 H 1.090878 2.809424 2.625093 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714767 1.085744 2.893504 4.194698 3.000960 35 H 2.150346 4.149353 3.528122 1.086882 2.712024 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747834 3.732111 39 H 3.706560 3.898858 2.123256 3.543495 4.880034 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580454 5.721829 3.413911 5.319527 6.971026 42 H 4.941633 2.860260 3.751077 6.231004 5.505678 43 H 4.934560 5.319889 7.125695 5.813689 3.485923 44 H 6.436923 4.441727 4.784915 7.210851 7.007910 45 H 6.334629 6.780299 8.538400 6.894958 4.845078 46 H 4.522986 5.212790 6.146636 4.512173 3.689293 47 H 8.269175 8.652946 10.348893 8.608943 6.854174 48 H 6.998266 7.509642 8.502990 6.866317 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740381 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402218 4.188436 6.811804 4.132503 4.810818 22 C 6.622637 7.216201 1.368392 7.975539 8.487755 23 C 2.358199 2.380525 8.590343 1.383466 1.382244 24 C 7.874291 7.707616 1.466548 9.219150 9.076527 25 C 4.522276 4.151359 7.325870 5.119929 4.784046 26 C 9.083255 9.060683 2.503737 10.444416 10.427693 27 C 8.064143 7.477995 2.472177 9.355012 8.845349 28 C 10.270703 10.044787 3.768999 11.622413 11.422488 29 C 9.377969 8.637874 3.748474 10.650246 9.992448 30 C 10.408280 9.860950 4.259104 11.721407 11.230583 31 C 11.749460 11.073399 5.686460 13.046646 12.431119 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116698 4.454790 3.602472 5.440110 5.705746 34 H 2.947727 4.203390 4.621986 4.235531 5.205814 35 H 4.576339 3.790133 4.033835 5.595135 4.953738 36 H 3.408776 2.926058 5.315649 4.184048 3.783258 37 H 4.576536 4.561197 4.306005 5.529206 5.512099 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341527 1.079701 6.513790 3.859481 2.144234 40 H 2.146752 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338364 4.694722 7.039718 4.004216 5.209367 43 H 7.534225 8.247874 2.209274 8.878393 9.507501 44 H 5.391291 4.667080 8.066025 5.860543 5.182449 45 H 9.208000 9.454524 2.733926 10.574691 10.798335 46 H 7.300192 6.520103 2.654665 8.544047 7.873871 47 H 11.200702 11.071990 4.642849 12.562489 12.449443 48 H 9.714052 8.717964 4.613319 10.928734 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763757 8.794374 0.000000 24 C 7.858219 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213026 8.084701 0.000000 26 C 8.895726 3.025002 11.030074 1.398391 9.195979 27 C 8.066078 3.762967 9.672801 1.398286 7.950504 28 C 9.966204 4.404188 12.122375 2.416914 10.061425 29 C 9.230810 4.943139 10.896714 2.417045 8.932920 30 C 10.122811 5.206366 12.067114 2.792794 9.945908 31 C 11.372076 6.610484 13.330346 4.220170 11.050831 32 H 4.770403 4.224608 4.818670 5.677302 5.910396 33 H 3.242547 3.771766 6.090678 4.619544 3.878423 34 H 2.644511 4.386056 5.191173 5.900082 4.125571 35 H 6.310425 4.835702 5.722493 4.811629 6.487974 36 H 5.977261 5.788442 4.312070 6.337262 6.423217 37 H 6.866088 4.695512 5.916390 5.335329 7.509512 38 H 3.744335 5.583942 5.055367 5.570199 3.224896 39 H 4.676443 7.180687 3.364805 7.310544 4.233840 40 H 4.580508 8.491047 2.155722 9.946756 5.813581 41 H 5.645345 9.351514 2.135856 9.737063 5.297893 42 H 1.077179 6.805486 4.890346 8.200922 3.141137 43 H 7.495850 1.076215 9.760849 2.939876 8.430388 44 H 3.125130 8.496507 5.740726 8.695979 1.076922 45 H 9.011448 2.729077 11.279743 2.155586 9.531888 46 H 7.465892 4.019536 8.764750 2.137951 7.245555 47 H 10.812178 5.065279 13.112442 3.397100 10.965747 48 H 9.583984 5.880746 11.042273 3.397311 9.067788 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060187 7.485675 8.364495 33 H 5.684672 4.935867 6.782488 6.166427 6.994935 34 H 6.905716 6.393471 8.135146 7.703981 8.492346 35 H 6.155305 4.567262 7.079527 5.745957 6.908922 36 H 7.641646 6.262152 8.679871 7.488439 8.617474 37 H 6.510011 5.477932 7.585294 6.716372 7.679751 38 H 6.878423 5.241766 7.733340 6.315584 7.492526 39 H 8.692004 6.902661 9.568022 7.970171 9.251653 40 H 11.115101 10.188879 12.341811 11.511530 12.528670 41 H 11.112966 9.373978 12.033263 10.441309 11.732302 42 H 9.172747 8.566303 10.323576 9.787235 10.608087 43 H 2.918231 4.306192 4.251122 5.305739 5.287653 44 H 9.810055 8.420359 10.573026 9.292817 10.339630 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310435 3.326625 0.000000 34 H 9.860056 2.569546 1.773748 0.000000 35 H 8.144484 3.051610 4.221816 4.677294 0.000000 36 H 9.885679 2.507716 4.711257 4.520808 1.771418 37 H 8.977985 2.481677 4.887659 4.824467 1.768631 38 H 8.661117 4.021567 2.530845 3.477143 3.441562 39 H 10.395781 4.260715 4.486808 4.652139 3.443777 40 H 13.880477 4.514213 6.118361 4.702368 6.481124 41 H 12.868359 5.748878 6.554734 6.208335 5.498373 42 H 11.904213 4.686793 3.636819 2.543241 6.701905 43 H 6.621749 5.159314 4.589507 5.146989 5.893664 44 H 11.355668 6.844795 4.764700 5.173443 7.097976 45 H 4.571689 6.838856 5.868015 6.893429 6.637267 46 H 4.588435 5.533689 4.471876 5.918498 3.687651 47 H 2.665328 8.940387 7.657979 8.959229 8.104035 48 H 2.666965 8.006617 6.670022 8.255205 5.947831 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030785 4.588939 2.400734 0.000000 40 H 5.012711 6.203709 5.973802 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213055 6.990956 4.555218 5.339184 4.216685 43 H 6.831245 5.669367 6.558937 8.232592 9.327583 44 H 7.099286 8.264028 3.743431 4.593960 6.582532 45 H 7.975069 6.751365 7.385595 9.197415 11.158016 46 H 5.407593 4.834089 4.361598 5.890325 9.428247 47 H 9.673612 8.510757 8.750580 10.620948 13.245286 48 H 7.710649 7.101365 6.423445 7.945955 11.846202 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390223 7.451972 0.000000 44 H 5.497807 4.153381 9.283158 0.000000 45 H 11.556147 9.167851 2.260232 10.223845 0.000000 46 H 8.356565 8.027166 4.769048 7.688003 4.279918 47 H 13.081590 11.124435 4.703256 11.485195 2.451355 48 H 10.378804 10.227731 6.322889 9.316617 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465705872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067386594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2778 2552. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003501 -0.000002039 2 9 0.000000173 -0.000003776 -0.000001436 3 9 0.000000331 -0.000000412 -0.000001615 4 8 -0.000000129 0.000001403 0.000000554 5 7 -0.000000997 -0.000001919 0.000003053 6 7 0.000000334 0.000000217 -0.000001281 7 7 -0.000000952 -0.000000372 0.000003937 8 7 -0.000001494 -0.000002630 0.000004935 9 7 -0.000000277 0.000005656 0.000001789 10 6 0.000000048 -0.000000434 -0.000000187 11 6 0.000000468 -0.000000689 -0.000002150 12 6 -0.000000424 -0.000002030 0.000001181 13 6 0.000000125 -0.000000438 -0.000000386 14 6 0.000000944 0.000001082 -0.000003397 15 6 0.000000476 -0.000001110 -0.000001850 16 6 0.000000152 -0.000002118 -0.000001182 17 6 0.000000205 0.000001346 -0.000000338 18 6 0.000000241 -0.000000567 -0.000001058 19 6 0.000000335 -0.000002132 -0.000001560 20 6 0.000000115 0.000001346 -0.000000772 21 6 -0.000000824 -0.000003134 0.000003380 22 6 0.000000235 -0.000002559 -0.000001453 23 6 0.000000409 -0.000000442 -0.000000975 24 6 0.000000064 0.000000742 -0.000000501 25 6 -0.000001345 -0.000000559 0.000005209 26 6 0.000000103 0.000000078 -0.000000351 27 6 0.000000101 0.000002685 0.000000108 28 6 0.000000074 0.000001389 0.000000113 29 6 0.000000041 0.000003974 0.000000600 30 6 -0.000000126 0.000003275 0.000000738 31 6 -0.000000108 0.000004633 0.000001290 32 1 0.000000660 -0.000002013 -0.000002807 33 1 -0.000000498 -0.000001713 0.000001706 34 1 -0.000000267 -0.000003449 0.000000624 35 1 0.000000814 0.000002359 -0.000002814 36 1 0.000000976 0.000001355 -0.000003699 37 1 0.000001274 0.000000755 -0.000004833 38 1 -0.000000412 0.000001545 0.000001866 39 1 0.000000128 0.000002674 -0.000000019 40 1 0.000000407 -0.000003495 -0.000001951 41 1 0.000000247 0.000002683 -0.000000569 42 1 -0.000000846 -0.000004669 0.000002737 43 1 0.000000207 -0.000003501 -0.000001352 44 1 -0.000001598 0.000000349 0.000006234 45 1 0.000000148 -0.000001396 -0.000000766 46 1 0.000000114 0.000003197 -0.000000019 47 1 -0.000000046 0.000000839 0.000000252 48 1 -0.000000063 0.000005475 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000037 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.82D-12 DEPred=-8.83D-12 R= 2.06D-01 Trust test= 2.06D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.77769317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00000 -0.00000 1.85360 D64 -1.27818 -0.00000 0.00000 -0.00000 -0.00000 -1.27818 D65 -2.27089 -0.00000 0.00000 -0.00000 -0.00000 -2.27089 D66 0.88052 0.00000 0.00000 0.00000 0.00000 0.88052 D67 -0.17795 -0.00000 0.00000 -0.00000 -0.00000 -0.17795 D68 2.97346 0.00000 0.00000 -0.00000 -0.00000 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00003 -0.00003 0.10461 D91 0.11001 -0.00000 0.00000 -0.00004 -0.00004 0.10997 D92 -3.03139 -0.00000 0.00000 -0.00004 -0.00004 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.947566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589731 2.604814 2 9 0 -3.553212 -0.922585 1.742783 3 9 0 -6.929471 -0.949140 -1.488815 4 8 0 -0.781925 0.296177 -1.225492 5 7 0 -2.162965 1.985910 0.796602 6 7 0 1.557650 -1.052118 0.242962 7 7 0 -1.952317 2.722401 -0.314884 8 7 0 -3.770010 3.465085 0.788677 9 7 0 8.637565 0.813694 -1.740343 10 6 0 -1.499929 -0.193390 -0.121942 11 6 0 -0.867508 -1.557391 0.270760 12 6 0 -1.362009 0.809634 1.042960 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484142 -0.937959 15 6 0 0.486263 -1.378411 0.890777 16 6 0 -3.928669 -0.756609 0.453165 17 6 0 -3.409644 -0.235974 -1.795242 18 6 0 2.649079 -0.943734 1.072458 19 6 0 -5.261913 -0.947333 0.151711 20 6 0 -4.738704 -0.418092 -2.151154 21 6 0 -3.256407 2.432410 1.429542 22 6 0 2.388543 -1.197894 2.391556 23 6 0 -5.642527 -0.770699 -1.166587 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940970 3.596733 -0.270616 26 6 0 5.117470 -0.564193 1.250499 27 6 0 4.009616 -0.218112 -0.859917 28 6 0 6.324764 -0.207205 0.682298 29 6 0 5.212695 0.139677 -1.438549 30 6 0 6.379301 0.147864 -0.669333 31 6 0 7.625302 0.515425 -1.260758 32 1 0 -1.527378 -1.994837 1.021246 33 1 0 -0.315928 1.101865 1.117532 34 1 0 -1.683427 0.381061 1.987342 35 1 0 -0.090133 -2.060875 -1.669904 36 1 0 -1.751063 -2.613704 -1.398590 37 1 0 -0.399892 -3.460443 -0.633896 38 1 0 -1.005500 1.237551 -1.313774 39 1 0 -2.679809 0.034324 -2.543596 40 1 0 -5.973246 -1.219428 0.915815 41 1 0 -5.075237 -0.290676 -3.168996 42 1 0 -3.627193 1.983671 2.335889 43 1 0 3.062510 -1.175391 3.230306 44 1 0 -3.059327 4.354097 -1.027024 45 1 0 5.093020 -0.845604 2.293884 46 1 0 3.100963 -0.226716 -1.443280 47 1 0 7.228189 -0.204199 1.274674 48 1 0 5.256845 0.414179 -2.482586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531200 4.239820 6.277935 0.000000 5 N 4.945544 3.359671 6.046257 2.975119 0.000000 6 N 2.557852 5.327959 8.662614 3.073739 4.835194 7 N 5.860527 4.481381 6.295266 2.843517 1.349886 8 N 7.010918 4.495438 5.886811 4.798698 2.184174 9 N 9.332349 12.796947 15.668549 9.447734 11.156236 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549320 2.879532 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953265 4.165811 6.368740 2.795161 4.992179 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204050 1.353377 3.579548 3.718635 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238445 9.915078 4.311583 5.640450 19 C 6.511871 2.334905 2.339247 4.849051 4.315470 20 C 7.345988 4.101542 2.349503 4.125909 4.593792 21 C 5.787712 3.382633 5.782999 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036582 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058023 5.102003 6.627960 25 C 6.977613 4.985263 6.169044 4.057947 2.083026 26 C 4.699343 8.692037 12.360453 6.455511 7.727469 27 C 4.960116 8.029115 10.981508 4.832908 6.760364 28 C 6.069808 9.960462 13.451355 7.375506 8.767232 29 C 6.275436 9.385648 12.190990 6.000446 7.924949 30 C 6.751812 10.277109 13.379027 7.184321 8.859891 31 C 8.175441 11.663975 14.630050 8.410160 10.109660 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250092 3.869024 7.398554 2.521121 2.072697 34 H 3.180969 2.292465 6.432268 3.337995 2.055081 35 H 4.379220 4.993501 6.931471 2.496352 5.172693 36 H 4.822954 3.996980 5.440112 3.071905 5.113216 37 H 3.908822 4.693906 7.047903 3.822058 5.900636 38 H 5.136285 4.527644 6.317095 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928408 2.574598 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421268 42 H 5.646090 2.967081 5.842497 4.860723 2.124471 43 H 2.444568 6.785603 11.052645 6.066245 6.574368 44 H 7.932420 5.979893 6.581458 4.657538 3.120478 45 H 4.431103 8.664119 12.603960 6.942957 7.931496 46 H 4.882446 7.410349 10.056519 3.923987 6.133655 47 H 6.770410 10.815443 14.444069 8.406137 9.654994 48 H 7.094788 9.861936 12.302541 6.169356 8.262989 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585509 10.854524 12.937299 0.000000 10 C 3.196773 2.956978 4.400787 10.315145 0.000000 11 C 2.477391 4.453808 5.823917 10.000649 1.553920 12 C 3.553945 2.418860 3.593682 10.379705 1.543397 13 C 4.630223 3.287092 4.147059 11.736188 1.526371 14 C 2.979523 5.374655 6.881582 10.003986 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074233 4.237976 12.852531 2.558660 17 C 5.430873 3.614864 4.528171 12.092975 2.539440 18 C 1.375147 6.044676 7.792491 6.845608 4.382223 19 C 6.820978 4.963676 4.701163 14.137771 3.846536 20 C 6.765933 4.582415 4.965887 13.439145 3.828558 21 C 6.060119 2.197217 1.319437 12.415110 3.519537 22 C 2.308266 6.444889 7.889256 7.756890 4.737818 23 C 7.342246 5.152163 5.027051 14.379169 4.311112 24 C 2.445947 6.802162 8.711637 5.379324 5.490863 25 C 6.489465 1.320549 1.351569 11.998661 4.057553 26 C 3.731691 7.951982 9.769117 4.820246 6.768387 27 C 2.814968 6.669957 8.763925 4.822622 5.558805 28 C 4.861303 8.836687 10.742509 3.501495 7.865928 29 C 4.196094 7.698732 9.834015 3.503586 6.848628 30 C 5.051787 8.727528 10.776746 2.586532 7.905590 31 C 6.444747 9.874017 11.947962 1.159155 9.223295 32 H 3.318410 4.921193 5.907134 10.901389 2.133739 33 H 2.985768 2.712143 4.198051 9.402953 2.148450 34 H 3.949866 3.294604 3.911755 10.982061 2.193796 35 H 2.718794 5.308817 7.079714 9.189168 2.805569 36 H 4.010091 5.448756 6.768453 10.944745 2.747876 37 H 3.225040 6.382738 7.832263 10.058235 3.485085 38 H 3.773029 2.024605 4.126102 9.661796 1.926789 39 H 5.186648 3.566813 4.905375 11.372580 2.703402 40 H 7.562746 5.763723 5.178328 14.988814 4.705344 41 H 7.497763 5.193960 5.610039 13.831183 4.698599 42 H 6.362307 3.221417 2.146823 12.977241 3.912260 43 H 3.347241 7.273901 8.612717 7.729491 5.746107 44 H 7.221945 2.096436 2.142938 12.241754 4.891884 45 H 4.092404 8.317037 9.970004 5.620680 7.051849 46 H 2.430332 5.958709 8.113032 5.641334 4.786989 47 H 5.825668 9.765930 11.604319 3.480340 8.839158 48 H 4.823141 7.873935 10.074388 3.484222 7.183021 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569409 4.868055 18 C 3.658645 4.377671 5.854527 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706360 4.807467 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430302 5.995370 5.368445 22 C 3.902421 4.462681 6.132464 4.768223 2.429731 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510367 6.982250 5.285703 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626773 8.271412 6.570700 4.715975 27 C 5.182513 5.790644 6.990124 5.292933 4.101858 28 C 7.329471 7.762121 9.367883 7.628174 5.958463 29 C 6.539927 7.059282 8.253776 6.554730 5.483567 30 C 7.503860 7.955990 9.365211 7.626017 6.284214 31 C 8.875243 9.282534 10.661066 8.923810 7.692958 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528124 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431148 37 H 2.158397 4.687331 3.998661 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706561 3.898857 2.123257 3.543496 4.880036 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721828 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751075 6.231003 5.505676 43 H 4.934560 5.319885 7.125692 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334633 6.780267 8.538390 6.894978 4.845080 46 H 4.522985 5.212824 6.146654 4.512152 3.689292 47 H 8.269177 8.652922 10.348886 8.608958 6.854175 48 H 6.998265 7.509667 8.503005 6.866302 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740383 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188434 6.811800 4.132502 4.810816 22 C 6.622633 7.216200 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522277 4.151359 7.325868 5.119929 4.784045 26 C 9.083248 9.060681 2.503737 10.444411 10.427691 27 C 8.064151 7.478006 2.472178 9.355020 8.845359 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377977 8.637886 3.748474 10.650254 9.992459 30 C 10.408282 9.860956 4.259105 11.721409 11.230589 31 C 11.749462 11.073406 5.686461 13.046649 12.431127 32 H 2.760820 3.816953 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602468 5.440110 5.705745 34 H 2.947728 4.203391 4.621981 4.235532 5.205815 35 H 4.576341 3.790136 4.033837 5.595138 4.953741 36 H 3.408778 2.926060 5.315650 4.184052 3.783261 37 H 4.576537 4.561199 4.306007 5.529209 5.512102 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338363 4.694719 7.039712 4.004214 5.209364 43 H 7.534221 8.247873 2.209275 8.878388 9.507500 44 H 5.391292 4.667079 8.066023 5.860543 5.182448 45 H 9.207988 9.454517 2.733927 10.574682 10.798330 46 H 7.300207 6.520121 2.654666 8.544061 7.873887 47 H 11.200693 11.071987 4.642849 12.562482 12.449441 48 H 9.714065 8.717980 4.613319 10.928747 10.035613 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763755 8.794371 0.000000 24 C 7.858216 2.533826 9.730170 0.000000 25 C 2.084630 7.647177 5.213025 8.084699 0.000000 26 C 8.895701 3.025000 11.030071 1.398391 9.195953 27 C 8.066100 3.762968 9.672810 1.398285 7.950532 28 C 9.966182 4.404187 12.122374 2.416914 10.061403 29 C 9.230831 4.943140 10.896723 2.417045 8.932948 30 C 10.122810 5.206367 12.067119 2.792795 9.945910 31 C 11.372077 6.610485 13.330351 4.220170 11.050835 32 H 4.770404 4.224607 4.818670 5.677302 5.910398 33 H 3.242547 3.771763 6.090677 4.619540 3.878423 34 H 2.644511 4.386049 5.191174 5.900077 4.125571 35 H 6.310425 4.835704 5.722496 4.811632 6.487974 36 H 5.977262 5.788443 4.312074 6.337264 6.423218 37 H 6.866088 4.695515 5.916393 5.335331 7.509513 38 H 3.744336 5.583940 5.055368 5.570199 3.224898 39 H 4.676442 7.180688 3.364805 7.310548 4.233840 40 H 4.580508 8.491042 2.155721 9.946755 5.813581 41 H 5.645343 9.351514 2.135856 9.737067 5.297891 42 H 1.077179 6.805479 4.890344 8.200918 3.141137 43 H 7.495845 1.076215 9.760846 2.939877 8.430385 44 H 3.125130 8.496504 5.740726 8.695979 1.076922 45 H 9.011403 2.729074 11.279736 2.155586 9.531842 46 H 7.465936 4.019539 8.764764 2.137951 7.245610 47 H 10.812143 5.065277 13.112437 3.397100 10.965711 48 H 9.584021 5.880748 11.042287 3.397311 9.067836 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111778 8.060189 7.485674 8.364496 33 H 5.684650 4.935887 6.782469 6.166443 6.994934 34 H 6.905696 6.393483 8.135129 7.703992 8.492343 35 H 6.155317 4.567252 7.079537 5.745949 6.908925 36 H 7.641656 6.262145 8.679880 7.488433 8.617476 37 H 6.510029 5.477915 7.585310 6.716357 7.679752 38 H 6.878410 5.241786 7.733330 6.315603 7.492530 39 H 8.692004 6.902673 9.568023 7.970184 9.251660 40 H 11.115094 10.188886 12.341807 11.511536 12.528671 41 H 11.112966 9.373989 12.033265 10.441321 11.732309 42 H 9.172721 8.566322 10.323554 9.787253 10.608085 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810030 8.420390 10.573004 9.292848 10.339634 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310434 3.326627 0.000000 34 H 9.860053 2.569549 1.773748 0.000000 35 H 8.144487 3.051610 4.221814 4.677295 0.000000 36 H 9.885681 2.507716 4.711257 4.520810 1.771418 37 H 8.977985 2.481677 4.887659 4.824469 1.768631 38 H 8.661121 4.021567 2.530843 3.477143 3.441560 39 H 10.395790 4.260715 4.486807 4.652139 3.443780 40 H 13.880479 4.514213 6.118361 4.702370 6.481127 41 H 12.868367 5.748878 6.554732 6.208335 5.498377 42 H 11.904212 4.686793 3.636819 2.543240 6.701905 43 H 6.621750 5.159313 4.589505 5.146982 5.893666 44 H 11.355674 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838861 5.867978 6.893396 6.637287 46 H 4.588434 5.533686 4.471916 5.918526 3.687627 47 H 2.665328 8.940390 7.657950 8.959204 8.104050 48 H 2.666965 8.006615 6.670050 8.255224 5.947816 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030786 4.588940 2.400735 0.000000 40 H 5.012715 6.203711 5.973802 4.938234 0.000000 41 H 4.425035 6.191366 4.726530 2.496964 4.284237 42 H 6.213055 6.990956 4.555218 5.339182 4.216683 43 H 6.831245 5.669369 6.558936 8.232592 9.327577 44 H 7.099286 8.264029 3.743433 4.593959 6.582532 45 H 7.975087 6.751397 7.385572 9.197410 11.158005 46 H 5.407576 4.834054 4.361638 5.890345 9.428260 47 H 9.673626 8.510780 8.750562 10.620946 13.245277 48 H 7.710636 7.101340 6.423475 7.945973 11.846213 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.390222 7.451965 0.000000 44 H 5.497805 4.153381 9.283155 0.000000 45 H 11.556144 9.167807 2.260224 10.223799 0.000000 46 H 8.356581 8.027205 4.769052 7.688061 4.279919 47 H 13.081590 11.124400 4.703253 11.485158 2.451354 48 H 10.378820 10.227764 6.322893 9.316669 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464839250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066519997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3166 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000003444 -0.000002123 2 9 0.000000238 -0.000003834 -0.000001289 3 9 0.000000431 -0.000000416 -0.000001546 4 8 -0.000000043 0.000001537 0.000000517 5 7 -0.000000656 -0.000001978 0.000002742 6 7 0.000000343 0.000000235 -0.000001248 7 7 -0.000001070 -0.000000191 0.000003947 8 7 -0.000001204 -0.000002430 0.000004887 9 7 -0.000000220 0.000005683 0.000001776 10 6 0.000000035 -0.000000324 -0.000000207 11 6 0.000000558 -0.000000718 -0.000002092 12 6 -0.000000372 -0.000001971 0.000001288 13 6 0.000000138 -0.000000367 -0.000000726 14 6 0.000000899 0.000001034 -0.000003492 15 6 0.000000365 -0.000001082 -0.000001755 16 6 0.000000271 -0.000002069 -0.000001088 17 6 0.000000089 0.000001295 -0.000000404 18 6 0.000000271 -0.000000567 -0.000001042 19 6 0.000000254 -0.000002170 -0.000001435 20 6 0.000000322 0.000001335 -0.000000639 21 6 -0.000001170 -0.000003320 0.000003542 22 6 0.000000309 -0.000002542 -0.000001443 23 6 0.000000229 -0.000000370 -0.000001468 24 6 0.000000196 0.000000737 -0.000000432 25 6 -0.000001383 -0.000000793 0.000005129 26 6 0.000000114 0.000000098 -0.000000421 27 6 0.000000082 0.000002720 0.000000019 28 6 -0.000000064 0.000001307 0.000000253 29 6 -0.000000058 0.000003981 0.000000667 30 6 -0.000000010 0.000003323 0.000000698 31 6 -0.000000210 0.000004582 0.000001297 32 1 0.000000621 -0.000002044 -0.000002765 33 1 -0.000000503 -0.000001727 0.000001725 34 1 -0.000000302 -0.000003485 0.000000602 35 1 0.000000805 0.000002363 -0.000002801 36 1 0.000001006 0.000001363 -0.000003679 37 1 0.000001259 0.000000763 -0.000004823 38 1 -0.000000435 0.000001481 0.000001886 39 1 0.000000046 0.000002647 0.000000129 40 1 0.000000322 -0.000003522 -0.000001872 41 1 0.000000228 0.000002670 -0.000000496 42 1 -0.000000939 -0.000004705 0.000002880 43 1 0.000000229 -0.000003512 -0.000001382 44 1 -0.000001571 0.000000331 0.000006242 45 1 0.000000150 -0.000001438 -0.000000799 46 1 0.000000124 0.000003215 0.000000002 47 1 -0.000000027 0.000000817 0.000000236 48 1 -0.000000057 0.000005503 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.64D-11 DEPred=-6.95D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.42090190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01573 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24633 -0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85360 D64 -1.27818 0.00000 0.00000 0.00000 0.00000 -1.27818 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 -0.00000 0.00000 0.00000 0.00000 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17795 D68 2.97346 -0.00000 0.00000 0.00000 0.00000 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00003 0.00003 -3.03715 D90 0.10461 0.00000 0.00000 0.00003 0.00003 0.10464 D91 0.10997 0.00000 0.00000 0.00003 0.00003 0.11000 D92 -3.03142 0.00000 0.00000 0.00003 0.00003 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.848392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589732 2.604819 2 9 0 -3.553212 -0.922574 1.742786 3 9 0 -6.929470 -0.949143 -1.488813 4 8 0 -0.781923 0.296170 -1.225495 5 7 0 -2.162961 1.985912 0.796593 6 7 0 1.557648 -1.052117 0.242967 7 7 0 -1.952315 2.722396 -0.314897 8 7 0 -3.770002 3.465090 0.788665 9 7 0 8.637557 0.813709 -1.740342 10 6 0 -1.499928 -0.193392 -0.121942 11 6 0 -0.867509 -1.557392 0.270766 12 6 0 -1.362007 0.809636 1.042956 13 6 0 -2.968105 -0.399165 -0.485152 14 6 0 -0.773079 -2.484148 -0.937949 15 6 0 0.486262 -1.378411 0.890782 16 6 0 -3.928669 -0.756604 0.453167 17 6 0 -3.409643 -0.235983 -1.795243 18 6 0 2.649079 -0.943735 1.072462 19 6 0 -5.261913 -0.947329 0.151713 20 6 0 -4.738702 -0.418102 -2.151155 21 6 0 -3.256401 2.432417 1.429533 22 6 0 2.388544 -1.197896 2.391560 23 6 0 -5.642526 -0.770702 -1.166586 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940966 3.596731 -0.270632 26 6 0 5.117475 -0.564230 1.250490 27 6 0 4.009605 -0.218073 -0.859906 28 6 0 6.324768 -0.207238 0.682289 29 6 0 5.212683 0.139720 -1.438538 30 6 0 6.379296 0.147871 -0.669332 31 6 0 7.625296 0.515437 -1.260757 32 1 0 -1.527380 -1.994834 1.021253 33 1 0 -0.315925 1.101866 1.117527 34 1 0 -1.683426 0.381066 1.987339 35 1 0 -0.090133 -2.060885 -1.669896 36 1 0 -1.751065 -2.613711 -1.398581 37 1 0 -0.399895 -3.460449 -0.633882 38 1 0 -1.005499 1.237543 -1.313781 39 1 0 -2.679806 0.034310 -2.543598 40 1 0 -5.973247 -1.219418 0.915819 41 1 0 -5.075235 -0.290692 -3.168998 42 1 0 -3.627186 1.983684 2.335884 43 1 0 3.062512 -1.175391 3.230308 44 1 0 -3.059322 4.354091 -1.027043 45 1 0 5.093032 -0.845675 2.293866 46 1 0 3.100947 -0.226650 -1.443259 47 1 0 7.228199 -0.204261 1.274656 48 1 0 5.256827 0.414253 -2.482567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531203 4.239820 6.277936 0.000000 5 N 4.945549 3.359668 6.046258 2.975118 0.000000 6 N 2.557851 5.327958 8.662612 3.073736 4.835189 7 N 5.860532 4.481377 6.295264 2.843515 1.349886 8 N 7.010923 4.495436 5.886815 4.798699 2.184174 9 N 9.332348 12.796942 15.668543 9.447726 11.156222 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341407 2.383655 3.809158 12 C 3.549325 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824839 14 C 3.953263 4.165812 6.368739 2.795162 4.992178 15 C 1.744967 4.153438 7.799989 2.981802 4.283214 16 C 5.204052 1.353378 3.579548 3.718636 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238445 9.915077 4.311582 5.640448 19 C 6.511873 2.334905 2.339247 4.849052 4.315469 20 C 7.345990 4.101543 2.349503 4.125910 4.593794 21 C 5.787716 3.382631 5.783004 4.211385 1.339997 22 C 1.711771 5.983409 10.096760 5.036584 5.778992 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608437 11.058021 5.102000 6.627956 25 C 6.977618 4.985259 6.169043 4.057946 2.083026 26 C 4.699344 8.692041 12.360454 6.455516 7.727483 27 C 4.960115 8.029105 10.981501 4.832892 6.760334 28 C 6.069808 9.960465 13.451354 7.375508 8.767241 29 C 6.275435 9.385638 12.190981 6.000430 7.924919 30 C 6.751811 10.277105 13.379023 7.184314 8.859880 31 C 8.175441 11.663970 14.630045 8.410152 10.109647 32 H 2.791835 2.402987 6.047849 3.294280 4.037421 33 H 3.250097 3.869023 7.398555 2.521121 2.072698 34 H 3.180974 2.292463 6.432268 3.337995 2.055081 35 H 4.379218 4.993502 6.931471 2.496353 5.172693 36 H 4.822952 3.996982 5.440111 3.071906 5.113216 37 H 3.908818 4.693907 7.047901 3.822059 5.900635 38 H 5.136290 4.527642 6.317093 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902916 40 H 6.928410 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749120 5.421270 42 H 5.646094 2.967082 5.842504 4.860724 2.124471 43 H 2.444569 6.785606 11.052646 6.066247 6.574372 44 H 7.932425 5.979889 6.581456 4.657537 3.120478 45 H 4.431104 8.664129 12.603964 6.942968 7.931528 46 H 4.882444 7.410333 10.056507 3.923958 6.133604 47 H 6.770411 10.815450 14.444072 8.406143 9.655013 48 H 7.094787 9.861922 12.302529 6.169333 8.262944 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006198 2.252428 0.000000 9 N 7.585508 10.854509 12.937280 0.000000 10 C 3.196771 2.956976 4.400787 10.315138 0.000000 11 C 2.477391 4.453806 5.823917 10.000648 1.553920 12 C 3.553941 2.418860 3.593681 10.379694 1.543397 13 C 4.630221 3.287090 4.147061 11.736182 1.526371 14 C 2.979524 5.374653 6.881583 10.003988 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524843 16 C 5.498290 4.074229 4.237975 12.852526 2.558660 17 C 5.430870 3.614863 4.528176 12.092969 2.539440 18 C 1.375147 6.044676 7.792489 6.845608 4.382223 19 C 6.820977 4.963673 4.701164 14.137765 3.846536 20 C 6.765931 4.582415 4.965893 13.439138 3.828558 21 C 6.060115 2.197218 1.319437 12.415094 3.519537 22 C 2.308266 6.444894 7.889259 7.756889 4.737820 23 C 7.342244 5.152161 5.027055 14.379163 4.311112 24 C 2.445947 6.802159 8.711631 5.379324 5.490861 25 C 6.489461 1.320549 1.351569 11.998644 4.057552 26 C 3.731689 7.951999 9.769133 4.820246 6.768391 27 C 2.814969 6.669924 8.763890 4.822622 5.558791 28 C 4.861302 8.836699 10.742519 3.501494 7.865930 29 C 4.196095 7.698699 9.833979 3.503586 6.848615 30 C 5.051787 8.727517 10.776732 2.586532 7.905585 31 C 6.444747 9.874004 11.947946 1.159155 9.223289 32 H 3.318410 4.921191 5.907133 10.901388 2.133739 33 H 2.985763 2.712144 4.198050 9.402941 2.148450 34 H 3.949862 3.294604 3.911755 10.982052 2.193795 35 H 2.718794 5.308816 7.079715 9.189169 2.805569 36 H 4.010092 5.448753 6.768454 10.944747 2.747876 37 H 3.225042 6.382737 7.832263 10.058242 3.485085 38 H 3.773027 2.024603 4.126102 9.661787 1.926788 39 H 5.186645 3.566814 4.905380 11.372572 2.703401 40 H 7.562745 5.763719 5.178328 14.988809 4.705344 41 H 7.497760 5.193960 5.610046 13.831176 4.698599 42 H 6.362303 3.221417 2.146823 12.977226 3.912262 43 H 3.347241 7.273907 8.612720 7.729490 5.746109 44 H 7.221941 2.096436 2.142938 12.241736 4.891883 45 H 4.092401 8.317072 9.970040 5.620681 7.051860 46 H 2.430334 5.958652 8.112976 5.641334 4.786966 47 H 5.825666 9.765953 11.604342 3.480340 8.839164 48 H 4.823142 7.873884 10.074334 3.484222 7.183002 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377669 5.854526 4.257439 2.213532 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807469 2.431242 4.633204 6.121750 21 C 4.792506 2.524201 3.430304 5.995371 5.368444 22 C 3.902421 4.462684 6.132466 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915481 5.510363 6.982247 5.285703 3.572124 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145427 6.626784 8.271415 6.570691 4.715974 27 C 5.182513 5.790621 6.990113 5.292944 4.101858 28 C 7.329470 7.762128 9.367884 7.628167 5.958462 29 C 6.539927 7.059259 8.253765 6.554740 5.483567 30 C 7.503859 7.955981 9.365206 7.626018 6.284214 31 C 8.875242 9.282524 10.661060 8.923812 7.692957 32 H 1.090878 2.809425 2.625091 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714767 1.085744 2.893505 4.194698 3.000957 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215819 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580453 5.721830 3.413911 5.319527 6.971026 42 H 4.941634 2.860260 3.751079 6.231006 5.505675 43 H 4.934560 5.319888 7.125694 5.813689 3.485923 44 H 6.436923 4.441727 4.784914 7.210850 7.007910 45 H 6.334629 6.780292 8.538398 6.894961 4.845078 46 H 4.522986 5.212784 6.146636 4.512174 3.689293 47 H 8.269175 8.652937 10.348891 8.608947 6.854174 48 H 6.998266 7.509634 8.502989 6.866319 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402219 4.188439 6.811798 4.132504 4.810821 22 C 6.622635 7.216201 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383466 1.382244 24 C 7.874288 7.707616 1.466548 9.219148 9.076528 25 C 4.522274 4.151360 7.325867 5.119926 4.784047 26 C 9.083252 9.060683 2.503737 10.444413 10.427693 27 C 8.064142 7.477995 2.472177 9.355011 8.845350 28 C 10.270700 10.044787 3.768999 11.622411 11.422489 29 C 9.377967 8.637875 3.748474 10.650245 9.992450 30 C 10.408277 9.860950 4.259104 11.721405 11.230584 31 C 11.749457 11.073399 5.686460 13.046644 12.431120 32 H 2.760819 3.816951 4.306999 3.974934 4.781511 33 H 4.116698 4.454790 3.602466 5.440109 5.705746 34 H 2.947727 4.203391 4.621979 4.235531 5.205815 35 H 4.576342 3.790135 4.033836 5.595138 4.953740 36 H 3.408779 2.926057 5.315650 4.184052 3.783258 37 H 4.576538 4.561197 4.306007 5.529209 5.512099 38 H 3.955205 2.860592 4.879351 5.003838 4.168832 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146752 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338367 4.694726 7.039710 4.004219 5.209372 43 H 7.534223 8.247874 2.209274 8.878390 9.507501 44 H 5.391288 4.667080 8.066023 5.860539 5.182448 45 H 9.207996 9.454523 2.733926 10.574688 10.798334 46 H 7.300191 6.520104 2.654665 8.544047 7.873873 47 H 11.200698 11.071990 4.642849 12.562486 12.449443 48 H 9.714051 8.717965 4.613319 10.928734 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763759 8.794372 0.000000 24 C 7.858210 2.533826 9.730168 0.000000 25 C 2.084631 7.647182 5.213025 8.084695 0.000000 26 C 8.895715 3.025002 11.030073 1.398391 9.195971 27 C 8.066069 3.762967 9.672802 1.398286 7.950498 28 C 9.966191 4.404188 12.122374 2.416914 10.061415 29 C 9.230800 4.943139 10.896714 2.417045 8.932912 30 C 10.122798 5.206366 12.067114 2.792794 9.945898 31 C 11.372062 6.610484 13.330346 4.220170 11.050820 32 H 4.770404 4.224608 4.818668 5.677302 5.910396 33 H 3.242547 3.771766 6.090678 4.619536 3.878424 34 H 2.644511 4.386052 5.191174 5.900074 4.125571 35 H 6.310426 4.835702 5.722496 4.811631 6.487974 36 H 5.977263 5.788442 4.312073 6.337264 6.423217 37 H 6.866089 4.695512 5.916392 5.335333 7.509512 38 H 3.744336 5.583945 5.055366 5.570198 3.224897 39 H 4.676447 7.180689 3.364805 7.310545 4.233843 40 H 4.580508 8.491044 2.155722 9.946754 5.813577 41 H 5.645349 9.351514 2.135856 9.737064 5.297894 42 H 1.077179 6.805480 4.890351 8.200912 3.141137 43 H 7.495847 1.076215 9.760847 2.939876 8.430390 44 H 3.125130 8.496508 5.740724 8.695975 1.076922 45 H 9.011436 2.729076 11.279741 2.155586 9.531880 46 H 7.465886 4.019537 8.764751 2.137951 7.245551 47 H 10.812164 5.065278 13.112440 3.397100 10.965736 48 H 9.583974 5.880747 11.042274 3.397311 9.067780 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684663 4.935858 6.782477 6.166417 6.994924 34 H 6.905706 6.393463 8.135135 7.703972 8.492335 35 H 6.155308 4.567264 7.079530 5.745959 6.908925 36 H 7.641648 6.262154 8.679874 7.488442 8.617477 37 H 6.510016 5.477936 7.585301 6.716377 7.679757 38 H 6.878422 5.241765 7.733338 6.315581 7.492523 39 H 8.692005 6.902662 9.568022 7.970173 9.251654 40 H 11.115098 10.188878 12.341808 11.511528 12.528667 41 H 11.112967 9.373980 12.033264 10.441312 11.732304 42 H 9.172734 8.566294 10.323561 9.787223 10.608073 43 H 2.918231 4.306192 4.251122 5.305740 5.287653 44 H 9.810049 8.420354 10.573017 9.292810 10.339621 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310423 3.326626 0.000000 34 H 9.860045 2.569547 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520809 1.771418 37 H 8.977992 2.481677 4.887658 4.824467 1.768631 38 H 8.661113 4.021567 2.530845 3.477143 3.441561 39 H 10.395783 4.260713 4.486808 4.652140 3.443778 40 H 13.880475 4.514213 6.118361 4.702369 6.481128 41 H 12.868361 5.748876 6.554734 6.208336 5.498375 42 H 11.904198 4.686794 3.636818 2.543240 6.701907 43 H 6.621749 5.159314 4.589508 5.146985 5.893664 44 H 11.355657 6.844794 4.764701 5.173443 7.097976 45 H 4.571688 6.838857 5.868007 6.893419 6.637270 46 H 4.588435 5.533689 4.471868 5.918492 3.687652 47 H 2.665328 8.940388 7.657968 8.959218 8.104038 48 H 2.666965 8.006617 6.670011 8.255196 5.947834 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785410 0.000000 39 H 3.030782 4.588937 2.400734 0.000000 40 H 5.012716 6.203712 5.973800 4.938234 0.000000 41 H 4.425031 6.191363 4.726529 2.496964 4.284237 42 H 6.213059 6.990958 4.555219 5.339189 4.216687 43 H 6.831244 5.669367 6.558941 8.232593 9.327580 44 H 7.099285 8.264028 3.743431 4.593961 6.582528 45 H 7.975072 6.751370 7.385594 9.197415 11.158012 46 H 5.407594 4.834092 4.361597 5.890327 9.428247 47 H 9.673615 8.510764 8.750577 10.620949 13.245282 48 H 7.710651 7.101370 6.423441 7.945957 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.390223 7.451967 0.000000 44 H 5.497807 4.153381 9.283160 0.000000 45 H 11.556147 9.167837 2.260232 10.223839 0.000000 46 H 8.356568 8.027159 4.769048 7.688000 4.279918 47 H 13.081591 11.124419 4.703256 11.485186 2.451355 48 H 10.378807 10.227721 6.322889 9.316609 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467623400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069304120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000003482 -0.000002041 2 9 0.000000178 -0.000003785 -0.000001416 3 9 0.000000334 -0.000000413 -0.000001611 4 8 -0.000000129 0.000001413 0.000000549 5 7 -0.000000963 -0.000001940 0.000003024 6 7 0.000000295 0.000000205 -0.000001274 7 7 -0.000000969 -0.000000326 0.000003950 8 7 -0.000001481 -0.000002607 0.000004902 9 7 -0.000000221 0.000005666 0.000001763 10 6 0.000000051 -0.000000414 -0.000000184 11 6 0.000000492 -0.000000715 -0.000002133 12 6 -0.000000410 -0.000002029 0.000001189 13 6 0.000000111 -0.000000435 -0.000000432 14 6 0.000000936 0.000001076 -0.000003404 15 6 0.000000469 -0.000001106 -0.000001864 16 6 0.000000200 -0.000002111 -0.000001193 17 6 0.000000182 0.000001350 -0.000000341 18 6 0.000000254 -0.000000555 -0.000001055 19 6 0.000000303 -0.000002143 -0.000001548 20 6 0.000000156 0.000001349 -0.000000755 21 6 -0.000000856 -0.000003157 0.000003390 22 6 0.000000226 -0.000002565 -0.000001438 23 6 0.000000398 -0.000000435 -0.000001022 24 6 0.000000075 0.000000747 -0.000000505 25 6 -0.000001338 -0.000000583 0.000005223 26 6 0.000000170 0.000000107 -0.000000354 27 6 0.000000140 0.000002699 0.000000046 28 6 0.000000071 0.000001437 -0.000000035 29 6 0.000000179 0.000003964 0.000000688 30 6 -0.000000020 0.000003301 0.000000686 31 6 -0.000000427 0.000004545 0.000001436 32 1 0.000000670 -0.000002013 -0.000002812 33 1 -0.000000503 -0.000001714 0.000001711 34 1 -0.000000272 -0.000003447 0.000000621 35 1 0.000000810 0.000002357 -0.000002812 36 1 0.000000985 0.000001357 -0.000003695 37 1 0.000001269 0.000000757 -0.000004835 38 1 -0.000000406 0.000001536 0.000001875 39 1 0.000000113 0.000002675 0.000000003 40 1 0.000000401 -0.000003503 -0.000001939 41 1 0.000000241 0.000002685 -0.000000561 42 1 -0.000000858 -0.000004674 0.000002748 43 1 0.000000221 -0.000003507 -0.000001345 44 1 -0.000001596 0.000000353 0.000006235 45 1 0.000000136 -0.000001388 -0.000000751 46 1 0.000000110 0.000003179 -0.000000018 47 1 -0.000000089 0.000000847 0.000000257 48 1 -0.000000082 0.000005443 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000052 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.64D-11 DEPred=-5.85D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.20046227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12827 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00002 -0.00002 1.85358 D64 -1.27818 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00007 -0.00007 -3.03722 D90 0.10464 -0.00000 0.00000 -0.00007 -0.00007 0.10457 D91 0.11000 -0.00000 0.00000 -0.00008 -0.00008 0.10993 D92 -3.03139 -0.00000 0.00000 -0.00008 -0.00008 -3.03147 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.186924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589715 2.604812 2 9 0 -3.553215 -0.922609 1.742776 3 9 0 -6.929467 -0.949142 -1.488830 4 8 0 -0.781926 0.296195 -1.225481 5 7 0 -2.162979 1.985907 0.796620 6 7 0 1.557654 -1.052114 0.242958 7 7 0 -1.952325 2.722410 -0.314857 8 7 0 -3.770031 3.465075 0.788694 9 7 0 8.637578 0.813654 -1.740354 10 6 0 -1.499932 -0.193383 -0.121936 11 6 0 -0.867505 -1.557384 0.270756 12 6 0 -1.362020 0.809632 1.042973 13 6 0 -2.968107 -0.399159 -0.485152 14 6 0 -0.773072 -2.484127 -0.937969 15 6 0 0.486266 -1.378404 0.890773 16 6 0 -3.928670 -0.756621 0.453159 17 6 0 -3.409643 -0.235956 -1.795241 18 6 0 2.649083 -0.943726 1.072455 19 6 0 -5.261913 -0.947348 0.151699 20 6 0 -4.738701 -0.418076 -2.151158 21 6 0 -3.256429 2.432396 1.429554 22 6 0 2.388544 -1.197879 2.391554 23 6 0 -5.642524 -0.770699 -1.166597 24 6 0 3.943398 -0.573155 0.490915 25 6 0 -2.940982 3.596737 -0.270589 26 6 0 5.117466 -0.564144 1.250507 27 6 0 4.009632 -0.218169 -0.859936 28 6 0 6.324763 -0.207166 0.682304 29 6 0 5.212714 0.139609 -1.438570 30 6 0 6.379311 0.147844 -0.669341 31 6 0 7.625314 0.515394 -1.260767 32 1 0 -1.527372 -1.994838 1.021240 33 1 0 -0.315941 1.101868 1.117552 34 1 0 -1.683441 0.381052 1.987350 35 1 0 -0.090131 -2.060852 -1.669913 36 1 0 -1.751058 -2.613691 -1.398599 37 1 0 -0.399881 -3.460428 -0.633913 38 1 0 -1.005501 1.237570 -1.313753 39 1 0 -2.679807 0.034354 -2.543591 40 1 0 -5.973246 -1.219455 0.915800 41 1 0 -5.075233 -0.290649 -3.168999 42 1 0 -3.627221 1.983646 2.335894 43 1 0 3.062511 -1.175375 3.230303 44 1 0 -3.059335 4.354108 -1.026990 45 1 0 5.093008 -0.845505 2.293906 46 1 0 3.100987 -0.226809 -1.443309 47 1 0 7.228180 -0.204122 1.274692 48 1 0 5.256873 0.414066 -2.482619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531190 4.239820 6.277935 0.000000 5 N 4.945532 3.359678 6.046255 2.975117 0.000000 6 N 2.557851 5.327965 8.662616 3.073742 4.835207 7 N 5.860511 4.481391 6.295272 2.843517 1.349886 8 N 7.010909 4.495448 5.886804 4.798694 2.184174 9 N 9.332349 12.796963 15.668555 9.447747 11.156274 10 C 3.792619 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341410 2.383654 3.809160 12 C 3.549308 2.879534 6.363943 2.397084 1.444246 13 C 4.968417 2.362205 4.123375 2.410599 2.824839 14 C 3.953270 4.165804 6.368737 2.795163 4.992178 15 C 1.744968 4.153441 7.799992 2.981799 4.283218 16 C 5.204049 1.353378 3.579548 3.718635 3.279801 17 C 6.195069 3.606891 3.604398 2.740931 3.634362 18 C 2.534874 6.238451 9.915080 4.311582 5.640458 19 C 6.511872 2.334905 2.339247 4.849052 4.315472 20 C 7.345988 4.101542 2.349503 4.125909 4.593786 21 C 5.787704 3.382640 5.782990 4.211381 1.339997 22 C 1.711771 5.983410 10.096761 5.036574 5.778986 23 C 7.455129 3.585072 1.338618 4.976660 4.853899 24 C 3.973641 7.608448 11.058026 5.102007 6.627978 25 C 6.977599 4.985275 6.169047 4.057945 2.083026 26 C 4.699343 8.692039 12.360452 6.455504 7.727461 27 C 4.960118 8.029135 10.981517 4.832932 6.760419 28 C 6.069807 9.960467 13.451355 7.375503 8.767234 29 C 6.275438 9.385669 12.190999 6.000469 7.925006 30 C 6.751812 10.277123 13.379032 7.184331 8.859923 31 C 8.175442 11.663989 14.630056 8.410172 10.109695 32 H 2.791836 2.402983 6.047855 3.294279 4.037423 33 H 3.250075 3.869026 7.398553 2.521122 2.072697 34 H 3.180962 2.292467 6.432265 3.337996 2.055081 35 H 4.379225 4.993495 6.931465 2.496352 5.172692 36 H 4.822958 3.996969 5.440108 3.071909 5.113215 37 H 3.908832 4.693899 7.047902 3.822059 5.900636 38 H 5.136269 4.527647 6.317099 0.971578 2.520603 39 H 6.388340 4.477897 4.487694 2.325495 3.902906 40 H 6.928409 2.574598 2.601859 5.816535 4.980631 41 H 8.294218 5.180873 2.587424 4.749119 5.421261 42 H 5.646086 2.967084 5.842481 4.860718 2.124471 43 H 2.444567 6.785607 11.052647 6.066237 6.574364 44 H 7.932405 5.979906 6.581465 4.657537 3.120478 45 H 4.431102 8.664113 12.603957 6.942940 7.931463 46 H 4.882449 7.410377 10.056532 3.924028 6.133737 47 H 6.770409 10.815443 14.444067 8.406128 9.654980 48 H 7.094789 9.861963 12.302553 6.169391 8.263068 6 7 8 9 10 6 N 0.000000 7 N 5.184414 0.000000 8 N 7.006215 2.252428 0.000000 9 N 7.585509 10.854559 12.937345 0.000000 10 C 3.196779 2.956980 4.400785 10.315159 0.000000 11 C 2.477391 4.453809 5.823917 10.000650 1.553921 12 C 3.553959 2.418860 3.593682 10.379735 1.543397 13 C 4.630227 3.287098 4.147056 11.736199 1.526371 14 C 2.979519 5.374657 6.881579 10.003976 2.538058 15 C 1.293832 4.921072 6.448703 8.841484 2.524844 16 C 5.498296 4.074242 4.237978 12.852543 2.558660 17 C 5.430875 3.614864 4.528160 12.092983 2.539440 18 C 1.375147 6.044679 7.792500 6.845608 4.382226 19 C 6.820982 4.963685 4.701164 14.137781 3.846536 20 C 6.765935 4.582417 4.965875 13.439151 3.828558 21 C 6.060133 2.197217 1.319437 12.415154 3.519534 22 C 2.308266 6.444880 7.889255 7.756890 4.737815 23 C 7.342248 5.152169 5.027044 14.379176 4.311111 24 C 2.445947 6.802174 8.711657 5.379324 5.490870 25 C 6.489475 1.320549 1.351569 11.998701 4.057553 26 C 3.731693 7.951965 9.769108 4.820246 6.768383 27 C 2.814967 6.670012 8.763985 4.822621 5.558827 28 C 4.861305 8.836681 10.742511 3.501494 7.865929 29 C 4.196094 7.698790 9.834080 3.503585 6.848651 30 C 5.051788 8.727554 10.776782 2.586531 7.905603 31 C 6.444748 9.874049 11.948004 1.159155 9.223308 32 H 3.318409 4.921196 5.907135 10.901387 2.133739 33 H 2.985785 2.712140 4.198051 9.402989 2.148451 34 H 3.949882 3.294604 3.911756 10.982093 2.193796 35 H 2.718791 5.308818 7.079709 9.189160 2.805568 36 H 4.010088 5.448760 6.768448 10.944737 2.747876 37 H 3.225031 6.382740 7.832261 10.058214 3.485085 38 H 3.773031 2.024604 4.126099 9.661815 1.926789 39 H 5.186650 3.566810 4.905360 11.372586 2.703402 40 H 7.562749 5.763733 5.178332 14.988825 4.705343 41 H 7.497764 5.193959 5.610022 13.831186 4.698599 42 H 6.362323 3.221417 2.146823 12.977287 3.912256 43 H 3.347241 7.273890 8.612715 7.729492 5.746103 44 H 7.221953 2.096436 2.142937 12.241793 4.891886 45 H 4.092408 8.316993 9.969966 5.620680 7.051837 46 H 2.430330 5.958797 8.113121 5.641333 4.787024 47 H 5.825670 9.765906 11.604303 3.480340 8.839153 48 H 4.823139 7.874019 10.074480 3.484222 7.183051 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479931 17 C 3.532277 3.652598 1.392092 3.569410 4.868055 18 C 3.658646 4.377680 5.854529 4.257439 2.213533 19 C 4.438145 4.369269 2.442875 4.868136 5.811506 20 C 4.706362 4.807464 2.431242 4.633207 6.121753 21 C 4.792506 2.524201 3.430297 5.995367 5.368449 22 C 3.902420 4.462679 6.132463 4.768226 2.429731 23 C 5.048333 5.069750 2.784765 5.167172 6.493393 24 C 4.915482 5.510384 6.982254 5.285699 3.572124 25 C 5.581875 3.462156 4.001745 6.490157 6.151977 26 C 6.145431 6.626769 8.271410 6.570708 4.715977 27 C 5.182513 5.790690 6.990140 5.292912 4.101858 28 C 7.329473 7.762126 9.367883 7.628178 5.958464 29 C 6.539927 7.059328 8.253793 6.554710 5.483567 30 C 7.503861 7.956016 9.365220 7.626009 6.284215 31 C 8.875244 9.282563 10.661076 8.923801 7.692958 32 H 1.090878 2.809425 2.625095 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158545 2.616622 34 H 2.714771 1.085744 2.893504 4.194700 3.000966 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687332 3.998660 1.088525 2.728507 38 H 3.215817 2.421652 2.686500 3.747835 3.732107 39 H 3.706564 3.898854 2.123257 3.543502 4.880037 40 H 5.157409 5.039521 3.415613 5.663714 6.461516 41 H 5.580458 5.721825 3.413911 5.319532 6.971028 42 H 4.941631 2.860260 3.751066 6.230998 5.505682 43 H 4.934559 5.319882 7.125691 5.813693 3.485923 44 H 6.436926 4.441727 4.784921 7.210852 7.007910 45 H 6.334637 6.780243 8.538381 6.894998 4.845083 46 H 4.522984 5.212892 6.146680 4.512116 3.689292 47 H 8.269179 8.652915 10.348882 8.608968 6.854176 48 H 6.998264 7.509728 8.503028 6.866273 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740384 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402218 4.188422 6.811812 4.132499 4.810803 22 C 6.622634 7.216198 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874296 7.707621 1.466548 9.219155 9.076532 25 C 4.522285 4.151355 7.325872 5.119937 4.784042 26 C 9.083248 9.060677 2.503737 10.444411 10.427688 27 C 8.064168 7.478018 2.472178 9.355034 8.845369 28 C 10.270701 10.044785 3.769000 11.622412 11.422487 29 C 9.377994 8.637899 3.748475 10.650269 9.992469 30 C 10.408292 9.860962 4.259105 11.721418 11.230594 31 C 11.749473 11.073412 5.686461 13.046658 12.431132 32 H 2.760821 3.816958 4.306998 3.974937 4.781518 33 H 4.116699 4.454787 3.602479 5.440110 5.705743 34 H 2.947728 4.203388 4.621994 4.235531 5.205811 35 H 4.576335 3.790133 4.033837 5.595131 4.953737 36 H 3.408770 2.926064 5.315650 4.184044 3.783263 37 H 4.576533 4.561202 4.306004 5.529205 5.512104 38 H 3.955211 2.860596 4.879346 5.003844 4.168836 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338357 4.694704 7.039728 4.004204 5.209346 43 H 7.534222 8.247871 2.209275 8.878391 9.507499 44 H 5.391302 4.667078 8.066025 5.860554 5.182448 45 H 9.207982 9.454509 2.733927 10.574677 10.798323 46 H 7.300231 6.520141 2.654667 8.544081 7.873903 47 H 11.200691 11.071981 4.642849 12.562480 12.449436 48 H 9.714087 8.717999 4.613319 10.928766 10.035627 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763746 8.794372 0.000000 24 C 7.858237 2.533826 9.730173 0.000000 25 C 2.084630 7.647170 5.213028 8.084713 0.000000 26 C 8.895697 3.024999 11.030070 1.398391 9.195937 27 C 8.066158 3.762970 9.672820 1.398285 7.950590 28 C 9.966188 4.404186 12.122374 2.416915 10.061397 29 C 9.230893 4.943142 10.896734 2.417045 8.933010 30 C 10.122846 5.206367 12.067125 2.792795 9.945941 31 C 11.372117 6.610485 13.330358 4.220170 11.050871 32 H 4.770405 4.224607 4.818674 5.677301 5.910400 33 H 3.242548 3.771758 6.090676 4.619561 3.878421 34 H 2.644512 4.386054 5.191171 5.900097 4.125571 35 H 6.310422 4.835707 5.722490 4.811629 6.487972 36 H 5.977256 5.788445 4.312070 6.337261 6.423219 37 H 6.866086 4.695519 5.916392 5.335322 7.509513 38 H 3.744332 5.583928 5.055372 5.570202 3.224896 39 H 4.676428 7.180685 3.364805 7.310550 4.233831 40 H 4.580508 8.491045 2.155722 9.946761 5.813592 41 H 5.645327 9.351512 2.135856 9.737067 5.297885 42 H 1.077179 6.805486 4.890328 8.200942 3.141137 43 H 7.495846 1.076215 9.760847 2.939878 8.430376 44 H 3.125129 8.496494 5.740732 8.695990 1.076922 45 H 9.011372 2.729070 11.279730 2.155586 9.531797 46 H 7.466020 4.019543 8.764780 2.137951 7.245700 47 H 10.812133 5.065275 13.112434 3.397100 10.965687 48 H 9.584104 5.880751 11.042302 3.397311 9.067927 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800979 6.111775 8.060190 7.485672 8.364495 33 H 5.684644 4.935944 6.782474 6.166500 6.994966 34 H 6.905698 6.393527 8.135138 7.704036 8.492371 35 H 6.155327 4.567231 7.079544 5.745930 6.908919 36 H 7.641664 6.262128 8.679885 7.488416 8.617470 37 H 6.510040 5.477878 7.585314 6.716321 7.679735 38 H 6.878395 5.241821 7.733322 6.315638 7.492544 39 H 8.691999 6.902685 9.568020 7.970196 9.251665 40 H 11.115095 10.188899 12.341809 11.511551 12.528680 41 H 11.112963 9.373996 12.033262 10.441329 11.732312 42 H 9.172723 8.566379 10.323565 9.787313 10.608124 43 H 2.918225 4.306199 4.251119 5.305746 5.287655 44 H 9.810009 8.420447 10.572994 9.292911 10.339662 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310468 3.326624 0.000000 34 H 9.860083 2.569548 1.773748 0.000000 35 H 8.144479 3.051610 4.221818 4.677297 0.000000 36 H 9.885673 2.507715 4.711258 4.520809 1.771418 37 H 8.977966 2.481677 4.887660 4.824471 1.768631 38 H 8.661138 4.021567 2.530840 3.477141 3.441561 39 H 10.395795 4.260721 4.486805 4.652136 3.443780 40 H 13.880489 4.514214 6.118361 4.702368 6.481119 41 H 12.868370 5.748885 6.554730 6.208331 5.498374 42 H 11.904255 4.686792 3.636821 2.543241 6.701900 43 H 6.621752 5.159312 4.589498 5.146985 5.893669 44 H 11.355708 6.844799 4.764698 5.173443 7.097975 45 H 4.571687 6.838865 5.867946 6.893379 6.637308 46 H 4.588433 5.533682 4.472000 5.918587 3.687587 47 H 2.665328 8.940391 7.657941 8.959202 8.104062 48 H 2.666965 8.006611 6.670124 8.255281 5.947786 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785409 0.000000 39 H 3.030795 4.588947 2.400735 0.000000 40 H 5.012704 6.203706 5.973807 4.938234 0.000000 41 H 4.425039 6.191371 4.726533 2.496964 4.284237 42 H 6.213045 6.990953 4.555213 5.339167 4.216676 43 H 6.831247 5.669374 6.558923 8.232588 9.327581 44 H 7.099289 8.264030 3.743432 4.593952 6.582546 45 H 7.975106 6.751428 7.385540 9.197400 11.158001 46 H 5.407546 4.833994 4.361700 5.890366 9.428279 47 H 9.673636 8.510795 8.750544 10.620940 13.245277 48 H 7.710610 7.101287 6.423529 7.945992 11.846231 41 42 43 44 45 41 H 0.000000 42 H 6.129682 0.000000 43 H 10.390221 7.451973 0.000000 44 H 5.497801 4.153381 9.283143 0.000000 45 H 11.556137 9.167783 2.260215 10.223748 0.000000 46 H 8.356594 8.027283 4.769058 7.688153 4.279919 47 H 13.081584 11.124397 4.703249 11.485129 2.451353 48 H 10.378832 10.227843 6.322897 9.316765 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458974460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060655226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2493 2069. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3043 369. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000003437 -0.000002180 2 9 0.000000250 -0.000003834 -0.000001342 3 9 0.000000550 -0.000000410 -0.000001486 4 8 0.000000034 0.000001523 0.000000509 5 7 -0.000000524 -0.000001923 0.000002707 6 7 0.000000410 0.000000262 -0.000001330 7 7 -0.000001077 -0.000000188 0.000003986 8 7 -0.000001002 -0.000002367 0.000005039 9 7 -0.000000234 0.000005689 0.000001781 10 6 0.000000007 -0.000000321 -0.000000291 11 6 0.000000544 -0.000000707 -0.000002090 12 6 -0.000000370 -0.000001893 0.000001365 13 6 0.000000164 -0.000000336 -0.000000758 14 6 0.000000897 0.000000993 -0.000003536 15 6 0.000000360 -0.000001108 -0.000001617 16 6 0.000000124 -0.000002115 -0.000000989 17 6 0.000000094 0.000001262 -0.000000410 18 6 0.000000130 -0.000000613 -0.000001056 19 6 0.000000456 -0.000002146 -0.000001333 20 6 0.000000301 0.000001315 -0.000000588 21 6 -0.000001367 -0.000003464 0.000003586 22 6 0.000000367 -0.000002536 -0.000001374 23 6 0.000000054 -0.000000357 -0.000001662 24 6 0.000000292 0.000000752 -0.000000354 25 6 -0.000001518 -0.000000860 0.000004994 26 6 0.000000095 0.000000065 -0.000000368 27 6 0.000000038 0.000002759 -0.000000107 28 6 -0.000000093 0.000001253 0.000000425 29 6 -0.000000181 0.000003982 0.000000635 30 6 0.000000021 0.000003353 0.000000625 31 6 -0.000000084 0.000004603 0.000001252 32 1 0.000000578 -0.000002034 -0.000002757 33 1 -0.000000499 -0.000001726 0.000001738 34 1 -0.000000314 -0.000003534 0.000000583 35 1 0.000000811 0.000002375 -0.000002799 36 1 0.000001025 0.000001374 -0.000003652 37 1 0.000001256 0.000000779 -0.000004811 38 1 -0.000000477 0.000001492 0.000001863 39 1 0.000000058 0.000002645 0.000000147 40 1 0.000000289 -0.000003515 -0.000001895 41 1 0.000000219 0.000002666 -0.000000507 42 1 -0.000000925 -0.000004660 0.000002851 43 1 0.000000230 -0.000003505 -0.000001404 44 1 -0.000001547 0.000000348 0.000006205 45 1 0.000000143 -0.000001458 -0.000000840 46 1 0.000000121 0.000003221 0.000000030 47 1 0.000000015 0.000000811 0.000000236 48 1 -0.000000049 0.000005524 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000058 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.73D-11 DEPred=-3.19D-11 R= 8.56D-01 Trust test= 8.56D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.61246017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48406 0.51594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00545 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00000 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00000 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00000 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00001 -0.17690 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D21 3.12827 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23091 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94665 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10962 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21342 0.00000 0.00000 0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00001 0.00000 0.00001 1.85359 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 0.00000 0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03722 0.00000 0.00004 -0.00000 0.00003 -3.03719 D90 0.10457 0.00000 0.00004 -0.00000 0.00003 0.10460 D91 0.10993 0.00000 0.00004 -0.00000 0.00004 0.10996 D92 -3.03147 0.00000 0.00004 -0.00000 0.00004 -3.03143 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.720691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589727 2.604815 2 9 0 -3.553213 -0.922589 1.742781 3 9 0 -6.929469 -0.949141 -1.488819 4 8 0 -0.781925 0.296181 -1.225490 5 7 0 -2.162968 1.985909 0.796605 6 7 0 1.557651 -1.052117 0.242962 7 7 0 -1.952321 2.722401 -0.314880 8 7 0 -3.770012 3.465085 0.788682 9 7 0 8.637566 0.813687 -1.740345 10 6 0 -1.499930 -0.193388 -0.121941 11 6 0 -0.867508 -1.557389 0.270760 12 6 0 -1.362012 0.809633 1.042963 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773076 -2.484139 -0.937960 15 6 0 0.486264 -1.378409 0.890777 16 6 0 -3.928670 -0.756611 0.453163 17 6 0 -3.409643 -0.235971 -1.795242 18 6 0 2.649080 -0.943732 1.072458 19 6 0 -5.261913 -0.947336 0.151708 20 6 0 -4.738703 -0.418090 -2.151156 21 6 0 -3.256410 2.432409 1.429546 22 6 0 2.388544 -1.197890 2.391556 23 6 0 -5.642526 -0.770699 -1.166590 24 6 0 3.943394 -0.573156 0.490919 25 6 0 -2.940974 3.596733 -0.270611 26 6 0 5.117469 -0.564187 1.250500 27 6 0 4.009618 -0.218121 -0.859921 28 6 0 6.324764 -0.207200 0.682298 29 6 0 5.212697 0.139667 -1.438553 30 6 0 6.379302 0.147860 -0.669335 31 6 0 7.625304 0.515420 -1.260760 32 1 0 -1.527377 -1.994836 1.021245 33 1 0 -0.315931 1.101866 1.117536 34 1 0 -1.683431 0.381059 1.987343 35 1 0 -0.090132 -2.060871 -1.669905 36 1 0 -1.751062 -2.613702 -1.398591 37 1 0 -0.399890 -3.460440 -0.633898 38 1 0 -1.005501 1.237554 -1.313770 39 1 0 -2.679807 0.034329 -2.543596 40 1 0 -5.973246 -1.219433 0.915811 41 1 0 -5.075235 -0.290673 -3.168998 42 1 0 -3.627196 1.983670 2.335893 43 1 0 3.062511 -1.175386 3.230305 44 1 0 -3.059330 4.354098 -1.027018 45 1 0 5.093019 -0.845590 2.293887 46 1 0 3.100967 -0.226730 -1.443284 47 1 0 7.228188 -0.204189 1.274676 48 1 0 5.256849 0.414161 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945541 3.359672 6.046257 2.975119 0.000000 6 N 2.557851 5.327960 8.662614 3.073739 4.835196 7 N 5.860524 4.481381 6.295265 2.843516 1.349886 8 N 7.010915 4.495441 5.886813 4.798699 2.184174 9 N 9.332349 12.796950 15.668549 9.447735 11.156243 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549317 2.879532 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953266 4.165809 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283215 16 C 5.204050 1.353377 3.579548 3.718636 3.279797 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238447 9.915078 4.311582 5.640452 19 C 6.511871 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787709 3.382636 5.783001 4.211385 1.339997 22 C 1.711771 5.983408 10.096759 5.036580 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058023 5.102004 6.627964 25 C 6.977609 4.985264 6.169043 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455510 7.727469 27 C 4.960116 8.029119 10.981509 4.832911 6.760373 28 C 6.069808 9.960464 13.451354 7.375505 8.767234 29 C 6.275437 9.385651 12.190990 6.000449 7.924959 30 C 6.751812 10.277112 13.379027 7.184322 8.859898 31 C 8.175441 11.663977 14.630050 8.410161 10.109666 32 H 2.791836 2.402985 6.047851 3.294280 4.037422 33 H 3.250088 3.869024 7.398554 2.521121 2.072697 34 H 3.180967 2.292465 6.432266 3.337995 2.055081 35 H 4.379221 4.993500 6.931470 2.496352 5.172693 36 H 4.822955 3.996977 5.440111 3.071906 5.113216 37 H 3.908824 4.693904 7.047902 3.822059 5.900636 38 H 5.136282 4.527644 6.317094 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902913 40 H 6.928408 2.574599 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749119 5.421267 42 H 5.646088 2.967086 5.842500 4.860724 2.124471 43 H 2.444568 6.785605 11.052646 6.066243 6.574368 44 H 7.932416 5.979894 6.581457 4.657538 3.120478 45 H 4.431103 8.664119 12.603960 6.942954 7.931493 46 H 4.882446 7.410353 10.056520 3.923992 6.133668 47 H 6.770410 10.815444 14.444069 8.406135 9.654993 48 H 7.094788 9.861940 12.302542 6.169361 8.263002 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006205 2.252428 0.000000 9 N 7.585508 10.854532 12.937306 0.000000 10 C 3.196774 2.956977 4.400788 10.315147 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553948 2.418860 3.593681 10.379710 1.543397 13 C 4.630224 3.287091 4.147061 11.736189 1.526371 14 C 2.979522 5.374654 6.881583 10.003983 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074232 4.237978 12.852533 2.558660 17 C 5.430873 3.614862 4.528172 12.092976 2.539440 18 C 1.375147 6.044678 7.792492 6.845608 4.382224 19 C 6.820979 4.963675 4.701166 14.137772 3.846536 20 C 6.765933 4.582414 4.965889 13.439145 3.828558 21 C 6.060122 2.197218 1.319437 12.415117 3.519537 22 C 2.308266 6.444888 7.889255 7.756890 4.737817 23 C 7.342246 5.152162 5.027053 14.379169 4.311112 24 C 2.445947 6.802166 8.711641 5.379324 5.490864 25 C 6.489467 1.320549 1.351569 11.998669 4.057553 26 C 3.731691 7.951982 9.769116 4.820246 6.768386 27 C 2.814968 6.669967 8.763934 4.822621 5.558808 28 C 4.861304 8.836689 10.742509 3.501494 7.865928 29 C 4.196094 7.698743 9.834025 3.503585 6.848632 30 C 5.051787 8.727534 10.776752 2.586531 7.905592 31 C 6.444747 9.874024 11.947969 1.159155 9.223297 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985771 2.712144 4.198050 9.402960 2.148451 34 H 3.949869 3.294604 3.911755 10.982067 2.193796 35 H 2.718793 5.308816 7.079714 9.189166 2.805569 36 H 4.010090 5.448755 6.768454 10.944743 2.747876 37 H 3.225038 6.382738 7.832264 10.058230 3.485085 38 H 3.773030 2.024604 4.126102 9.661800 1.926789 39 H 5.186648 3.566811 4.905376 11.372579 2.703402 40 H 7.562746 5.763722 5.178330 14.988816 4.705344 41 H 7.497763 5.193957 5.610040 13.831182 4.698599 42 H 6.362310 3.221417 2.146823 12.977248 3.912261 43 H 3.347241 7.273900 8.612715 7.729491 5.746106 44 H 7.221947 2.096436 2.142938 12.241762 4.891884 45 H 4.092404 8.317033 9.969999 5.620680 7.051848 46 H 2.430332 5.958723 8.113046 5.641334 4.786994 47 H 5.825668 9.765929 11.604317 3.480340 8.839157 48 H 4.823140 7.873949 10.074403 3.484221 7.183025 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368446 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510371 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626774 8.271412 6.570700 4.715976 27 C 5.182513 5.790652 6.990126 5.292929 4.101858 28 C 7.329472 7.762123 9.367883 7.628173 5.958463 29 C 6.539927 7.059290 8.253778 6.554726 5.483567 30 C 7.503860 7.955995 9.365212 7.626015 6.284214 31 C 8.875243 9.282540 10.661067 8.923808 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000960 35 H 2.150346 4.149352 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732111 39 H 3.706561 3.898857 2.123257 3.543497 4.880036 40 H 5.157409 5.039520 3.415613 5.663719 6.461515 41 H 5.580455 5.721828 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751078 6.231005 5.505678 43 H 4.934560 5.319884 7.125692 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334633 6.780265 8.538389 6.894980 4.845080 46 H 4.522985 5.212835 6.146657 4.512146 3.689292 47 H 8.269177 8.652922 10.348885 8.608958 6.854175 48 H 6.998265 7.509677 8.503008 6.866297 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188436 6.811802 4.132504 4.810817 22 C 6.622634 7.216200 1.368392 7.975536 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076530 25 C 4.522278 4.151358 7.325869 5.119929 4.784045 26 C 9.083248 9.060680 2.503737 10.444411 10.427691 27 C 8.064154 7.478007 2.472178 9.355022 8.845360 28 C 10.270699 10.044786 3.769000 11.622410 11.422488 29 C 9.377979 8.637887 3.748474 10.650256 9.992460 30 C 10.408283 9.860956 4.259105 11.721410 11.230589 31 C 11.749464 11.073406 5.686460 13.046650 12.431126 32 H 2.760820 3.816954 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602470 5.440109 5.705745 34 H 2.947727 4.203390 4.621984 4.235531 5.205814 35 H 4.576340 3.790135 4.033837 5.595136 4.953740 36 H 3.408776 2.926060 5.315650 4.184050 3.783260 37 H 4.576536 4.561199 4.306006 5.529208 5.512101 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338367 4.694722 7.039715 4.004218 5.209367 43 H 7.534221 8.247873 2.209275 8.878389 9.507500 44 H 5.391292 4.667078 8.066024 5.860543 5.182447 45 H 9.207988 9.454516 2.733927 10.574681 10.798329 46 H 7.300211 6.520123 2.654666 8.544064 7.873888 47 H 11.200693 11.071986 4.642849 12.562482 12.449440 48 H 9.714068 8.717982 4.613319 10.928749 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780120 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858219 2.533826 9.730170 0.000000 25 C 2.084631 7.647176 5.213025 8.084703 0.000000 26 C 8.895701 3.025000 11.030071 1.398391 9.195952 27 C 8.066110 3.762969 9.672811 1.398286 7.950543 28 C 9.966183 4.404187 12.122374 2.416914 10.061404 29 C 9.230841 4.943140 10.896724 2.417045 8.932959 30 C 10.122816 5.206367 12.067119 2.792795 9.945917 31 C 11.372083 6.610484 13.330352 4.220170 11.050842 32 H 4.770405 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771762 6.090677 4.619545 3.878423 34 H 2.644511 4.386051 5.191173 5.900082 4.125571 35 H 6.310426 4.835705 5.722495 4.811630 6.487974 36 H 5.977262 5.788443 4.312073 6.337263 6.423218 37 H 6.866089 4.695516 5.916392 5.335329 7.509513 38 H 3.744336 5.583939 5.055368 5.570201 3.224897 39 H 4.676442 7.180687 3.364805 7.310548 4.233839 40 H 4.580510 8.491043 2.155722 9.946756 5.813581 41 H 5.645344 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805479 4.890347 8.200922 3.141137 43 H 7.495844 1.076215 9.760846 2.939877 8.430384 44 H 3.125130 8.496502 5.740725 8.695982 1.076922 45 H 9.011399 2.729073 11.279735 2.155586 9.531837 46 H 7.465950 4.019540 8.764766 2.137951 7.245625 47 H 10.812143 5.065276 13.112437 3.397100 10.965709 48 H 9.584035 5.880749 11.042288 3.397311 9.067851 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684650 4.935897 6.782472 6.166454 6.994940 34 H 6.905698 6.393491 8.135132 7.704000 8.492349 35 H 6.155318 4.567248 7.079537 5.745945 6.908923 36 H 7.641657 6.262141 8.679880 7.488430 8.617474 37 H 6.510030 5.477909 7.585309 6.716351 7.679748 38 H 6.878410 5.241793 7.733330 6.315609 7.492533 39 H 8.692002 6.902674 9.568022 7.970185 9.251660 40 H 11.115095 10.188888 12.341808 11.511539 12.528673 41 H 11.112965 9.373989 12.033264 10.441321 11.732309 42 H 9.172722 8.566331 10.323556 9.787262 10.608091 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810029 8.420400 10.573005 9.292859 10.339640 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310441 3.326626 0.000000 34 H 9.860059 2.569547 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677295 0.000000 36 H 9.885678 2.507716 4.711257 4.520809 1.771418 37 H 8.977981 2.481677 4.887659 4.824468 1.768631 38 H 8.661125 4.021567 2.530844 3.477143 3.441561 39 H 10.395789 4.260716 4.486807 4.652138 3.443779 40 H 13.880481 4.514213 6.118361 4.702369 6.481125 41 H 12.868366 5.748879 6.554732 6.208334 5.498376 42 H 11.904219 4.686795 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589503 5.146983 5.893666 44 H 11.355681 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838861 5.867974 6.893396 6.637289 46 H 4.588434 5.533685 4.471930 5.918536 3.687620 47 H 2.665328 8.940390 7.657951 8.959205 8.104051 48 H 2.666965 8.006614 6.670063 8.255234 5.947811 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030787 4.588941 2.400734 0.000000 40 H 5.012712 6.203710 5.973802 4.938234 0.000000 41 H 4.425035 6.191366 4.726530 2.496964 4.284237 42 H 6.213057 6.990958 4.555219 5.339184 4.216687 43 H 6.831246 5.669370 6.558935 8.232591 9.327579 44 H 7.099286 8.264029 3.743432 4.593958 6.582533 45 H 7.975089 6.751400 7.385569 9.197408 11.158005 46 H 5.407570 4.834045 4.361649 5.890347 9.428263 47 H 9.673626 8.510781 8.750561 10.620945 13.245278 48 H 7.710631 7.101331 6.423484 7.945975 11.846216 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390222 7.451965 0.000000 44 H 5.497803 4.153381 9.283153 0.000000 45 H 11.556143 9.167803 2.260223 10.223794 0.000000 46 H 8.356582 8.027217 4.769053 7.688076 4.279919 47 H 13.081588 11.124400 4.703252 11.485156 2.451354 48 H 10.378821 10.227776 6.322893 9.316686 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463845750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065526507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2308 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2393 755. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000003459 -0.000002033 2 9 0.000000196 -0.000003798 -0.000001434 3 9 0.000000386 -0.000000413 -0.000001590 4 8 -0.000000052 0.000001450 0.000000529 5 7 -0.000000962 -0.000001977 0.000003070 6 7 0.000000354 0.000000219 -0.000001240 7 7 -0.000000894 -0.000000324 0.000003951 8 7 -0.000001321 -0.000002645 0.000004981 9 7 -0.000000343 0.000005629 0.000001825 10 6 0.000000002 -0.000000383 -0.000000177 11 6 0.000000483 -0.000000727 -0.000002136 12 6 -0.000000406 -0.000001972 0.000001225 13 6 0.000000096 -0.000000429 -0.000000452 14 6 0.000000926 0.000001058 -0.000003448 15 6 0.000000501 -0.000001075 -0.000001837 16 6 0.000000129 -0.000002104 -0.000001167 17 6 0.000000205 0.000001330 -0.000000332 18 6 0.000000163 -0.000000564 -0.000001141 19 6 0.000000410 -0.000002137 -0.000001502 20 6 0.000000142 0.000001335 -0.000000739 21 6 -0.000000938 -0.000003252 0.000003378 22 6 0.000000286 -0.000002554 -0.000001410 23 6 0.000000307 -0.000000435 -0.000001103 24 6 0.000000141 0.000000747 -0.000000461 25 6 -0.000001474 -0.000000548 0.000005138 26 6 0.000000048 0.000000092 -0.000000352 27 6 0.000000047 0.000002676 0.000000071 28 6 -0.000000014 0.000001320 0.000000358 29 6 -0.000000161 0.000003945 0.000000560 30 6 -0.000000176 0.000003272 0.000000729 31 6 0.000000229 0.000004728 0.000001117 32 1 0.000000644 -0.000002026 -0.000002786 33 1 -0.000000487 -0.000001722 0.000001717 34 1 -0.000000273 -0.000003458 0.000000581 35 1 0.000000806 0.000002358 -0.000002802 36 1 0.000000994 0.000001359 -0.000003686 37 1 0.000001265 0.000000761 -0.000004828 38 1 -0.000000430 0.000001538 0.000001867 39 1 0.000000111 0.000002683 0.000000022 40 1 0.000000382 -0.000003506 -0.000001945 41 1 0.000000230 0.000002688 -0.000000568 42 1 -0.000000867 -0.000004655 0.000002726 43 1 0.000000225 -0.000003508 -0.000001361 44 1 -0.000001574 0.000000361 0.000006214 45 1 0.000000153 -0.000001394 -0.000000778 46 1 0.000000139 0.000003186 -0.000000003 47 1 0.000000017 0.000000856 0.000000265 48 1 -0.000000034 0.000005474 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000050 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 4.14D-11 DEPred=-2.72D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.36602151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54690 0.45310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 0.00000 -0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 0.00000 -0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 -0.00000 0.00000 0.00545 D2 -3.12733 0.00000 0.00000 -0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 -0.00000 0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 -0.00000 0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 -0.00000 0.00000 -0.00000 -2.24632 D15 -0.17690 -0.00000 -0.00000 0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 -0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 -0.00000 -0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 -0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 -0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 -0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 -0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 -0.00000 -0.00000 -2.94665 D38 -0.89618 -0.00000 -0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 -0.00000 -0.00000 -0.00000 -0.00001 1.85359 D64 -1.27818 -0.00000 -0.00000 -0.00000 -0.00001 -1.27819 D65 -2.27089 -0.00000 -0.00000 -0.00000 -0.00001 -2.27090 D66 0.88052 -0.00000 -0.00000 -0.00000 -0.00001 0.88051 D67 -0.17795 -0.00000 -0.00000 -0.00000 -0.00001 -0.17796 D68 2.97346 -0.00000 -0.00000 -0.00000 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03719 -0.00000 -0.00002 0.00000 -0.00001 -3.03720 D90 0.10460 -0.00000 -0.00002 0.00000 -0.00001 0.10459 D91 0.10996 -0.00000 -0.00002 0.00000 -0.00002 0.10995 D92 -3.03143 -0.00000 -0.00002 0.00000 -0.00002 -3.03145 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.248480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589712 2.604815 2 9 0 -3.553215 -0.922602 1.742777 3 9 0 -6.929466 -0.949147 -1.488830 4 8 0 -0.781925 0.296192 -1.225483 5 7 0 -2.162978 1.985909 0.796615 6 7 0 1.557653 -1.052114 0.242961 7 7 0 -1.952328 2.722407 -0.314866 8 7 0 -3.770027 3.465079 0.788691 9 7 0 8.637576 0.813660 -1.740353 10 6 0 -1.499931 -0.193383 -0.121937 11 6 0 -0.867506 -1.557384 0.270760 12 6 0 -1.362019 0.809634 1.042971 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773073 -2.484130 -0.937963 15 6 0 0.486266 -1.378402 0.890776 16 6 0 -3.928670 -0.756617 0.453159 17 6 0 -3.409641 -0.235963 -1.795242 18 6 0 2.649082 -0.943726 1.072457 19 6 0 -5.261912 -0.947346 0.151700 20 6 0 -4.738699 -0.418084 -2.151159 21 6 0 -3.256424 2.432402 1.429553 22 6 0 2.388545 -1.197878 2.391556 23 6 0 -5.642523 -0.770703 -1.166598 24 6 0 3.943397 -0.573155 0.490916 25 6 0 -2.940984 3.596735 -0.270597 26 6 0 5.117470 -0.564168 1.250502 27 6 0 4.009626 -0.218144 -0.859929 28 6 0 6.324766 -0.207189 0.682299 29 6 0 5.212707 0.139636 -1.438563 30 6 0 6.379309 0.147846 -0.669340 31 6 0 7.625312 0.515399 -1.260767 32 1 0 -1.527373 -1.994835 1.021244 33 1 0 -0.315940 1.101870 1.117549 34 1 0 -1.683440 0.381055 1.987348 35 1 0 -0.090130 -2.060858 -1.669908 36 1 0 -1.751058 -2.613694 -1.398594 37 1 0 -0.399883 -3.460431 -0.633904 38 1 0 -1.005502 1.237566 -1.313759 39 1 0 -2.679805 0.034344 -2.543593 40 1 0 -5.973246 -1.219449 0.915801 41 1 0 -5.075231 -0.290662 -3.169001 42 1 0 -3.627214 1.983657 2.335896 43 1 0 3.062512 -1.175372 3.230305 44 1 0 -3.059339 4.354103 -1.027001 45 1 0 5.093015 -0.845551 2.293895 46 1 0 3.100977 -0.226767 -1.443296 47 1 0 7.228187 -0.204163 1.274681 48 1 0 5.256862 0.414111 -2.482607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531191 4.239820 6.277936 0.000000 5 N 4.945534 3.359675 6.046256 2.975118 0.000000 6 N 2.557852 5.327964 8.662614 3.073741 4.835205 7 N 5.860514 4.481386 6.295268 2.843516 1.349886 8 N 7.010909 4.495445 5.886811 4.798697 2.184174 9 N 9.332349 12.796960 15.668552 9.447744 11.156269 10 C 3.792621 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549310 2.879533 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824839 14 C 3.953269 4.165805 6.368736 2.795163 4.992178 15 C 1.744968 4.153440 7.799991 2.981799 4.283217 16 C 5.204050 1.353378 3.579548 3.718636 3.279799 17 C 6.195069 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238451 9.915079 4.311581 5.640458 19 C 6.511872 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787704 3.382639 5.782997 4.211383 1.339997 22 C 1.711771 5.983411 10.096761 5.036576 5.778987 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608447 11.058025 5.102006 6.627977 25 C 6.977601 4.985269 6.169045 4.057946 2.083026 26 C 4.699343 8.692042 12.360453 6.455508 7.727472 27 C 4.960117 8.029129 10.981512 4.832922 6.760402 28 C 6.069808 9.960469 13.451355 7.375505 8.767243 29 C 6.275437 9.385663 12.190994 6.000460 7.924990 30 C 6.751812 10.277121 13.379030 7.184328 8.859919 31 C 8.175442 11.663987 14.630053 8.410168 10.109690 32 H 2.791836 2.402983 6.047854 3.294280 4.037421 33 H 3.250077 3.869024 7.398554 2.521122 2.072697 34 H 3.180963 2.292465 6.432265 3.337995 2.055081 35 H 4.379224 4.993496 6.931464 2.496353 5.172693 36 H 4.822957 3.996970 5.440107 3.071909 5.113215 37 H 3.908830 4.693900 7.047900 3.822059 5.900636 38 H 5.136273 4.527646 6.317096 0.971578 2.520604 39 H 6.388340 4.477896 4.487694 2.325495 3.902910 40 H 6.928410 2.574598 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421264 42 H 5.646085 2.967087 5.842493 4.860722 2.124471 43 H 2.444568 6.785608 11.052648 6.066238 6.574366 44 H 7.932407 5.979900 6.581461 4.657537 3.120478 45 H 4.431102 8.664120 12.603959 6.942947 7.931485 46 H 4.882447 7.410366 10.056525 3.924011 6.133707 47 H 6.770410 10.815448 14.444069 8.406133 9.654996 48 H 7.094789 9.861954 12.302547 6.169377 8.263042 6 7 8 9 10 6 N 0.000000 7 N 5.184414 0.000000 8 N 7.006214 2.252428 0.000000 9 N 7.585509 10.854556 12.937338 0.000000 10 C 3.196778 2.956978 4.400787 10.315157 0.000000 11 C 2.477391 4.453808 5.823917 10.000650 1.553921 12 C 3.553957 2.418860 3.593681 10.379731 1.543397 13 C 4.630226 3.287093 4.147059 11.736197 1.526371 14 C 2.979519 5.374655 6.881581 10.003977 2.538059 15 C 1.293832 4.921072 6.448702 8.841484 2.524844 16 C 5.498295 4.074236 4.237979 12.852541 2.558660 17 C 5.430874 3.614862 4.528168 12.092980 2.539440 18 C 1.375147 6.044681 7.792500 6.845609 4.382226 19 C 6.820981 4.963679 4.701167 14.137778 3.846536 20 C 6.765934 4.582415 4.965884 13.439148 3.828558 21 C 6.060131 2.197218 1.319437 12.415147 3.519536 22 C 2.308266 6.444884 7.889255 7.756890 4.737816 23 C 7.342247 5.152165 5.027051 14.379173 4.311112 24 C 2.445947 6.802176 8.711654 5.379324 5.490869 25 C 6.489474 1.320549 1.351569 11.998697 4.057553 26 C 3.731692 7.951980 9.769120 4.820246 6.768387 27 C 2.814967 6.669995 8.763966 4.822622 5.558819 28 C 4.861304 8.836694 10.742519 3.501495 7.865931 29 C 4.196094 7.698774 9.834061 3.503586 6.848643 30 C 5.051788 8.727553 10.776776 2.586532 7.905600 31 C 6.444748 9.874047 11.947998 1.159155 9.223306 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985783 2.712143 4.198050 9.402984 2.148451 34 H 3.949879 3.294604 3.911755 10.982089 2.193795 35 H 2.718790 5.308817 7.079712 9.189160 2.805568 36 H 4.010088 5.448757 6.768451 10.944737 2.747876 37 H 3.225032 6.382739 7.832263 10.058217 3.485085 38 H 3.773033 2.024604 4.126101 9.661813 1.926789 39 H 5.186649 3.566809 4.905369 11.372583 2.703402 40 H 7.562748 5.763727 5.178333 14.988823 4.705344 41 H 7.497763 5.193958 5.610034 13.831183 4.698599 42 H 6.362321 3.221417 2.146823 12.977279 3.912260 43 H 3.347241 7.273894 8.612715 7.729491 5.746104 44 H 7.221953 2.096436 2.142938 12.241790 4.891884 45 H 4.092405 8.317020 9.969990 5.620680 7.051844 46 H 2.430331 5.958765 8.113088 5.641334 4.787010 47 H 5.825669 9.765927 11.604320 3.480340 8.839158 48 H 4.823140 7.873992 10.074449 3.484222 7.183040 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857112 4.479931 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658645 4.377680 5.854529 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868136 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430301 5.995369 5.368448 22 C 3.902421 4.462681 6.132464 4.768225 2.429731 23 C 5.048332 5.069750 2.784765 5.167171 6.493392 24 C 4.915482 5.510383 6.982253 5.285699 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626778 8.271412 6.570702 4.715976 27 C 5.182513 5.790677 6.990134 5.292919 4.101858 28 C 7.329472 7.762131 9.367885 7.628173 5.958464 29 C 6.539927 7.059315 8.253787 6.554716 5.483567 30 C 7.503860 7.956013 9.365218 7.626009 6.284215 31 C 8.875244 9.282559 10.661074 8.923802 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747835 3.732109 39 H 3.706562 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751074 6.231002 5.505681 43 H 4.934560 5.319883 7.125692 5.813692 3.485923 44 H 6.436925 4.441727 4.784918 7.210851 7.007910 45 H 6.334634 6.780260 8.538387 6.894986 4.845081 46 H 4.522984 5.212868 6.146668 4.512130 3.689292 47 H 8.269178 8.652926 10.348886 8.608960 6.854176 48 H 6.998264 7.509709 8.503019 6.866283 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188430 6.811811 4.132503 4.810812 22 C 6.622635 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874296 7.707620 1.466548 9.219154 9.076531 25 C 4.522281 4.151356 7.325874 5.119933 4.784044 26 C 9.083250 9.060679 2.503737 10.444413 10.427690 27 C 8.064162 7.478012 2.472178 9.355028 8.845364 28 C 10.270702 10.044786 3.769000 11.622413 11.422488 29 C 9.377988 8.637892 3.748475 10.650263 9.992464 30 C 10.408290 9.860959 4.259105 11.721415 11.230591 31 C 11.749471 11.073410 5.686461 13.046656 12.431129 32 H 2.760820 3.816957 4.306999 3.974936 4.781517 33 H 4.116699 4.454788 3.602478 5.440109 5.705744 34 H 2.947727 4.203388 4.621993 4.235530 5.205812 35 H 4.576335 3.790132 4.033836 5.595131 4.953736 36 H 3.408771 2.926061 5.315649 4.184044 3.783260 37 H 4.576533 4.561200 4.306003 5.529205 5.512102 38 H 3.955209 2.860594 4.879349 5.003842 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338364 4.694715 7.039726 4.004213 5.209359 43 H 7.534223 8.247871 2.209275 8.878392 9.507499 44 H 5.391297 4.667078 8.066027 5.860548 5.182447 45 H 9.207987 9.454513 2.733927 10.574681 10.798326 46 H 7.300221 6.520131 2.654666 8.544072 7.873894 47 H 11.200695 11.071984 4.642849 12.562483 12.449439 48 H 9.714079 8.717990 4.613319 10.928758 10.035620 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763753 8.794373 0.000000 24 C 7.858234 2.533826 9.730172 0.000000 25 C 2.084631 7.647173 5.213027 8.084714 0.000000 26 C 8.895706 3.025000 11.030071 1.398391 9.195952 27 C 8.066140 3.762969 9.672815 1.398285 7.950573 28 C 9.966195 4.404187 12.122375 2.416914 10.061410 29 C 9.230875 4.943141 10.896729 2.417045 8.932993 30 C 10.122841 5.206367 12.067122 2.792795 9.945938 31 C 11.372111 6.610485 13.330355 4.220171 11.050868 32 H 4.770404 4.224608 4.818673 5.677302 5.910398 33 H 3.242547 3.771760 6.090677 4.619559 3.878422 34 H 2.644511 4.386055 5.191171 5.900095 4.125571 35 H 6.310424 4.835706 5.722490 4.811628 6.487973 36 H 5.977259 5.788444 4.312069 6.337261 6.423219 37 H 6.866088 4.695517 5.916391 5.335322 7.509513 38 H 3.744335 5.583932 5.055369 5.570204 3.224896 39 H 4.676436 7.180685 3.364805 7.310548 4.233835 40 H 4.580511 8.491046 2.155722 9.946760 5.813587 41 H 5.645337 9.351513 2.135856 9.737066 5.297888 42 H 1.077179 6.805484 4.890340 8.200938 3.141137 43 H 7.495845 1.076215 9.760848 2.939877 8.430379 44 H 3.125130 8.496497 5.740729 8.695992 1.076922 45 H 9.011393 2.729072 11.279734 2.155586 9.531824 46 H 7.465989 4.019541 8.764772 2.137951 7.245667 47 H 10.812148 5.065276 13.112437 3.397100 10.965708 48 H 9.584077 5.880750 11.042295 3.397311 9.067898 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060190 7.485673 8.364495 33 H 5.684654 4.935927 6.782481 6.166485 6.994962 34 H 6.905705 6.393515 8.135143 7.704025 8.492367 35 H 6.155320 4.567238 7.079538 5.745935 6.908918 36 H 7.641658 6.262133 8.679880 7.488421 8.617470 37 H 6.510031 5.477890 7.585306 6.716332 7.679737 38 H 6.878406 5.241810 7.733330 6.315628 7.492543 39 H 8.692000 6.902678 9.568020 7.970190 9.251662 40 H 11.115098 10.188895 12.341811 11.511546 12.528679 41 H 11.112964 9.373991 12.033263 10.441324 11.732309 42 H 9.172730 8.566362 10.323569 9.787295 10.608117 43 H 2.918226 4.306197 4.251120 5.305744 5.287654 44 H 9.810026 8.420430 10.573009 9.292893 10.339661 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310464 3.326624 0.000000 34 H 9.860079 2.569546 1.773748 0.000000 35 H 8.144479 3.051610 4.221818 4.677296 0.000000 36 H 9.885673 2.507715 4.711258 4.520807 1.771418 37 H 8.977969 2.481678 4.887660 4.824469 1.768631 38 H 8.661137 4.021567 2.530843 3.477142 3.441561 39 H 10.395792 4.260719 4.486806 4.652137 3.443778 40 H 13.880487 4.514214 6.118361 4.702368 6.481120 41 H 12.868367 5.748883 6.554732 6.208332 5.498373 42 H 11.904247 4.686793 3.636819 2.543240 6.701904 43 H 6.621751 5.159313 4.589499 5.146986 5.893668 44 H 11.355706 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838862 5.867967 6.893394 6.637296 46 H 4.588434 5.533684 4.471971 5.918566 3.687602 47 H 2.665328 8.940390 7.657954 8.959212 8.104054 48 H 2.666965 8.006613 6.670101 8.255264 5.947796 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030792 4.588944 2.400734 0.000000 40 H 5.012705 6.203706 5.973804 4.938234 0.000000 41 H 4.425036 6.191368 4.726531 2.496964 4.284237 42 H 6.213051 6.990956 4.555217 5.339177 4.216684 43 H 6.831247 5.669372 6.558927 8.232589 9.327582 44 H 7.099288 8.264029 3.743432 4.593955 6.582539 45 H 7.975095 6.751409 7.385557 9.197404 11.158005 46 H 5.407557 4.834017 4.361677 5.890355 9.428271 47 H 9.673628 8.510783 8.750557 10.620942 13.245280 48 H 7.710619 7.101305 6.423511 7.945982 11.846224 41 42 43 44 45 41 H 0.000000 42 H 6.129696 0.000000 43 H 10.390221 7.451970 0.000000 44 H 5.497802 4.153381 9.283147 0.000000 45 H 11.556140 9.167801 2.260220 10.223778 0.000000 46 H 8.356586 8.027255 4.769055 7.688119 4.279919 47 H 13.081586 11.124408 4.703251 11.485153 2.451354 48 H 10.378824 10.227817 6.322895 9.316734 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459752702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061433472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1643 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000003452 -0.000002132 2 9 0.000000217 -0.000003809 -0.000001304 3 9 0.000000415 -0.000000411 -0.000001549 4 8 -0.000000080 0.000001461 0.000000547 5 7 -0.000000686 -0.000001899 0.000002802 6 7 0.000000346 0.000000231 -0.000001313 7 7 -0.000001105 -0.000000239 0.000003950 8 7 -0.000001384 -0.000002441 0.000004914 9 7 -0.000000223 0.000005679 0.000001764 10 6 0.000000047 -0.000000387 -0.000000217 11 6 0.000000533 -0.000000692 -0.000002146 12 6 -0.000000385 -0.000002014 0.000001267 13 6 0.000000178 -0.000000358 -0.000000667 14 6 0.000000934 0.000001064 -0.000003453 15 6 0.000000357 -0.000001143 -0.000001736 16 6 0.000000211 -0.000002105 -0.000001113 17 6 0.000000107 0.000001305 -0.000000378 18 6 0.000000265 -0.000000564 -0.000001032 19 6 0.000000275 -0.000002158 -0.000001456 20 6 0.000000261 0.000001335 -0.000000657 21 6 -0.000001081 -0.000003250 0.000003512 22 6 0.000000288 -0.000002564 -0.000001420 23 6 0.000000281 -0.000000385 -0.000001374 24 6 0.000000191 0.000000753 -0.000000442 25 6 -0.000001278 -0.000000783 0.000005153 26 6 0.000000080 0.000000074 -0.000000404 27 6 0.000000088 0.000002711 0.000000070 28 6 0.000000003 0.000001340 0.000000180 29 6 0.000000004 0.000003991 0.000000635 30 6 -0.000000055 0.000003308 0.000000704 31 6 -0.000000230 0.000004582 0.000001344 32 1 0.000000622 -0.000002027 -0.000002776 33 1 -0.000000514 -0.000001719 0.000001717 34 1 -0.000000285 -0.000003479 0.000000618 35 1 0.000000802 0.000002355 -0.000002799 36 1 0.000000999 0.000001361 -0.000003679 37 1 0.000001268 0.000000757 -0.000004825 38 1 -0.000000439 0.000001506 0.000001873 39 1 0.000000069 0.000002647 0.000000084 40 1 0.000000339 -0.000003510 -0.000001899 41 1 0.000000242 0.000002668 -0.000000513 42 1 -0.000000898 -0.000004692 0.000002836 43 1 0.000000215 -0.000003504 -0.000001379 44 1 -0.000001590 0.000000340 0.000006239 45 1 0.000000153 -0.000001433 -0.000000805 46 1 0.000000114 0.000003223 -0.000000006 47 1 -0.000000031 0.000000816 0.000000232 48 1 -0.000000059 0.000005507 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000027 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.05D-11 DEPred=-1.25D-11 R= 8.38D-01 Trust test= 8.38D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.75657330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24632 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90842 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85360 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17795 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00004 0.00004 -3.03717 D90 0.10459 0.00000 0.00000 0.00004 0.00004 0.10462 D91 0.10995 0.00000 0.00000 0.00004 0.00004 0.10999 D92 -3.03145 0.00000 0.00000 0.00004 0.00004 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.193373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589738 2.604816 2 9 0 -3.553210 -0.922573 1.742785 3 9 0 -6.929472 -0.949138 -1.488809 4 8 0 -0.781924 0.296169 -1.225498 5 7 0 -2.162958 1.985910 0.796594 6 7 0 1.557648 -1.052119 0.242964 7 7 0 -1.952317 2.722394 -0.314898 8 7 0 -3.769997 3.465092 0.788673 9 7 0 8.637557 0.813713 -1.740337 10 6 0 -1.499928 -0.193393 -0.121945 11 6 0 -0.867510 -1.557393 0.270762 12 6 0 -1.362004 0.809634 1.042954 13 6 0 -2.968106 -0.399164 -0.485153 14 6 0 -0.773080 -2.484149 -0.937954 15 6 0 0.486262 -1.378415 0.890779 16 6 0 -3.928669 -0.756603 0.453167 17 6 0 -3.409644 -0.235982 -1.795243 18 6 0 2.649078 -0.943737 1.072460 19 6 0 -5.261913 -0.947326 0.151715 20 6 0 -4.738704 -0.418100 -2.151154 21 6 0 -3.256394 2.432418 1.429540 22 6 0 2.388543 -1.197900 2.391558 23 6 0 -5.642527 -0.770698 -1.166584 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940967 3.596730 -0.270628 26 6 0 5.117471 -0.564216 1.250495 27 6 0 4.009608 -0.218086 -0.859909 28 6 0 6.324765 -0.207223 0.682294 29 6 0 5.212685 0.139708 -1.438540 30 6 0 6.379296 0.147873 -0.669329 31 6 0 7.625296 0.515440 -1.260753 32 1 0 -1.527381 -1.994836 1.021249 33 1 0 -0.315922 1.101864 1.117523 34 1 0 -1.683421 0.381064 1.987337 35 1 0 -0.090133 -2.060886 -1.669900 36 1 0 -1.751065 -2.613710 -1.398586 37 1 0 -0.399897 -3.460450 -0.633887 38 1 0 -1.005501 1.237542 -1.313784 39 1 0 -2.679808 0.034309 -2.543600 40 1 0 -5.973247 -1.219414 0.915821 41 1 0 -5.075238 -0.290690 -3.168996 42 1 0 -3.627175 1.983686 2.335893 43 1 0 3.062510 -1.175397 3.230307 44 1 0 -3.059325 4.354090 -1.027039 45 1 0 5.093026 -0.845650 2.293874 46 1 0 3.100952 -0.226674 -1.443266 47 1 0 7.228193 -0.204235 1.274665 48 1 0 5.256832 0.414231 -2.482572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531204 4.239820 6.277936 0.000000 5 N 4.945548 3.359666 6.046258 2.975120 0.000000 6 N 2.557851 5.327956 8.662612 3.073737 4.835188 7 N 5.860533 4.481373 6.295259 2.843516 1.349886 8 N 7.010921 4.495435 5.886819 4.798702 2.184174 9 N 9.332348 12.796939 15.668545 9.447726 11.156218 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549324 2.879530 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410600 2.824839 14 C 3.953262 4.165814 6.368741 2.795161 4.992179 15 C 1.744967 4.153437 7.799989 2.981803 4.283214 16 C 5.204051 1.353377 3.579548 3.718636 3.279795 17 C 6.195072 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238442 9.915077 4.311583 5.640446 19 C 6.511871 2.334905 2.339247 4.849051 4.315468 20 C 7.345988 4.101543 2.349503 4.125910 4.593795 21 C 5.787713 3.382631 5.783008 4.211388 1.339997 22 C 1.711771 5.983405 10.096758 5.036585 5.778989 23 C 7.455128 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608435 11.058021 5.102001 6.627952 25 C 6.977618 4.985256 6.169040 4.057948 2.083026 26 C 4.699343 8.692036 12.360453 6.455514 7.727472 27 C 4.960115 8.029106 10.981504 4.832896 6.760338 28 C 6.069808 9.960460 13.451354 7.375506 8.767231 29 C 6.275436 9.385638 12.190984 6.000434 7.924923 30 C 6.751811 10.277103 13.379024 7.184315 8.859877 31 C 8.175441 11.663967 14.630047 8.410152 10.109643 32 H 2.791835 2.402987 6.047847 3.294280 4.037421 33 H 3.250098 3.869022 7.398555 2.521120 2.072698 34 H 3.180971 2.292463 6.432268 3.337995 2.055081 35 H 4.379218 4.993504 6.931474 2.496352 5.172693 36 H 4.822952 3.996985 5.440114 3.071904 5.113216 37 H 3.908817 4.693909 7.047902 3.822059 5.900636 38 H 5.136292 4.527642 6.317091 0.971578 2.520607 39 H 6.388344 4.477896 4.487694 2.325495 3.902919 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294218 5.180873 2.587425 4.749120 5.421272 42 H 5.646089 2.967085 5.842514 4.860728 2.124471 43 H 2.444569 6.785602 11.052645 6.066248 6.574370 44 H 7.932426 5.979885 6.581451 4.657539 3.120478 45 H 4.431103 8.664122 12.603962 6.942964 7.931512 46 H 4.882444 7.410336 10.056512 3.923966 6.133617 47 H 6.770411 10.815443 14.444070 8.406140 9.654999 48 H 7.094787 9.861924 12.302534 6.169339 8.262953 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006197 2.252428 0.000000 9 N 7.585508 10.854510 12.937276 0.000000 10 C 3.196770 2.956975 4.400789 10.315138 0.000000 11 C 2.477391 4.453806 5.823918 10.000649 1.553920 12 C 3.553938 2.418860 3.593681 10.379690 1.543397 13 C 4.630221 3.287087 4.147064 11.736182 1.526371 14 C 2.979525 5.374652 6.881585 10.003990 2.538059 15 C 1.293832 4.921073 6.448699 8.841483 2.524844 16 C 5.498290 4.074225 4.237976 12.852525 2.558660 17 C 5.430871 3.614860 4.528182 12.092971 2.539440 18 C 1.375147 6.044676 7.792485 6.845608 4.382222 19 C 6.820977 4.963668 4.701165 14.137765 3.846536 20 C 6.765932 4.582411 4.965899 13.439141 3.828558 21 C 6.060113 2.197218 1.319437 12.415088 3.519540 22 C 2.308266 6.444895 7.889255 7.756889 4.737819 23 C 7.342244 5.152156 5.027059 14.379165 4.311112 24 C 2.445947 6.802159 8.711627 5.379324 5.490860 25 C 6.489461 1.320549 1.351569 11.998643 4.057552 26 C 3.731690 7.951991 9.769120 4.820246 6.768388 27 C 2.814969 6.669933 8.763896 4.822622 5.558794 28 C 4.861303 8.836692 10.742506 3.501494 7.865927 29 C 4.196094 7.698708 9.833984 3.503586 6.848617 30 C 5.051787 8.727517 10.776728 2.586532 7.905584 31 C 6.444747 9.874004 11.947941 1.159155 9.223288 32 H 3.318410 4.921190 5.907133 10.901389 2.133739 33 H 2.985760 2.712146 4.198050 9.402935 2.148450 34 H 3.949858 3.294604 3.911754 10.982046 2.193795 35 H 2.718794 5.308816 7.079718 9.189171 2.805569 36 H 4.010092 5.448751 6.768458 10.944748 2.747876 37 H 3.225044 6.382736 7.832265 10.058244 3.485085 38 H 3.773029 2.024604 4.126105 9.661788 1.926788 39 H 5.186646 3.566813 4.905387 11.372575 2.703401 40 H 7.562744 5.763714 5.178327 14.988809 4.705344 41 H 7.497762 5.193957 5.610053 13.831180 4.698599 42 H 6.362300 3.221417 2.146823 12.977217 3.912265 43 H 3.347241 7.273908 8.612715 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241737 4.891882 45 H 4.092402 8.317060 9.970020 5.620681 7.051855 46 H 2.430333 5.958670 8.112991 5.641334 4.786971 47 H 5.825667 9.765943 11.604324 3.480340 8.839159 48 H 4.823141 7.873897 10.074346 3.484222 7.183006 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377666 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807469 2.431242 4.633205 6.121750 21 C 4.792508 2.524201 3.430308 5.995374 5.368443 22 C 3.902421 4.462681 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784766 5.167176 6.493390 24 C 4.915481 5.510359 6.982247 5.285705 3.572124 25 C 5.581873 3.462156 4.001740 6.490157 6.151977 26 C 6.145427 6.626774 8.271413 6.570696 4.715975 27 C 5.182513 5.790623 6.990116 5.292942 4.101858 28 C 7.329470 7.762119 9.367882 7.628171 5.958462 29 C 6.539927 7.059260 8.253767 6.554739 5.483567 30 C 7.503859 7.955977 9.365206 7.626020 6.284214 31 C 8.875243 9.282520 10.661061 8.923814 7.692957 32 H 1.090878 2.809425 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714766 1.085744 2.893505 4.194698 3.000954 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421655 2.686494 3.747832 3.732115 39 H 3.706558 3.898859 2.123256 3.543493 4.880035 40 H 5.157410 5.039520 3.415613 5.663724 6.461514 41 H 5.580453 5.721831 3.413911 5.319528 6.971026 42 H 4.941636 2.860260 3.751086 6.231010 5.505673 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007911 45 H 6.334631 6.780278 8.538394 6.894968 4.845079 46 H 4.522986 5.212792 6.146641 4.512168 3.689293 47 H 8.269176 8.652925 10.348887 8.608953 6.854175 48 H 6.998265 7.509639 8.502993 6.866316 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402221 4.188445 6.811793 4.132507 4.810828 22 C 6.622633 7.216201 1.368392 7.975535 8.487754 23 C 2.358199 2.380525 8.590342 1.383466 1.382244 24 C 7.874287 7.707617 1.466548 9.219147 9.076529 25 C 4.522271 4.151361 7.325867 5.119922 4.784046 26 C 9.083248 9.060682 2.503737 10.444411 10.427692 27 C 8.064143 7.477999 2.472178 9.355013 8.845354 28 C 10.270697 10.044786 3.769000 11.622408 11.422489 29 C 9.377968 8.637879 3.748474 10.650247 9.992454 30 C 10.408276 9.860952 4.259105 11.721404 11.230586 31 C 11.749456 11.073401 5.686460 13.046643 12.431123 32 H 2.760819 3.816950 4.306999 3.974933 4.781509 33 H 4.116698 4.454790 3.602463 5.440109 5.705746 34 H 2.947727 4.203392 4.621974 4.235532 5.205816 35 H 4.576344 3.790137 4.033836 5.595141 4.953743 36 H 3.408782 2.926057 5.315650 4.184056 3.783259 37 H 4.576539 4.561197 4.306009 5.529210 5.512100 38 H 3.955204 2.860591 4.879353 5.003836 4.168830 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338373 4.694735 7.039703 4.004227 5.209382 43 H 7.534220 8.247874 2.209275 8.878388 9.507500 44 H 5.391284 4.667079 8.066023 5.860534 5.182446 45 H 9.207991 9.454521 2.733926 10.574684 10.798332 46 H 7.300196 6.520110 2.654665 8.544052 7.873878 47 H 11.200694 11.071988 4.642849 12.562482 12.449442 48 H 9.714054 8.717971 4.613319 10.928738 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763764 8.794371 0.000000 24 C 7.858205 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213022 8.084694 0.000000 26 C 8.895701 3.025001 11.030072 1.398391 9.195961 27 C 8.066073 3.762967 9.672804 1.398286 7.950507 28 C 9.966177 4.404188 12.122374 2.416914 10.061406 29 C 9.230802 4.943139 10.896717 2.417045 8.932920 30 C 10.122792 5.206366 12.067115 2.792794 9.945897 31 C 11.372056 6.610484 13.330347 4.220170 11.050819 32 H 4.770405 4.224608 4.818667 5.677302 5.910395 33 H 3.242546 3.771765 6.090678 4.619531 3.878425 34 H 2.644511 4.386047 5.191175 5.900068 4.125571 35 H 6.310429 4.835702 5.722499 4.811632 6.487976 36 H 5.977267 5.788442 4.312076 6.337265 6.423217 37 H 6.866091 4.695513 5.916393 5.335336 7.509513 38 H 3.744339 5.583947 5.055364 5.570199 3.224899 39 H 4.676453 7.180689 3.364805 7.310547 4.233845 40 H 4.580510 8.491042 2.155721 9.946753 5.813573 41 H 5.645356 9.351514 2.135856 9.737066 5.297895 42 H 1.077179 6.805472 4.890360 8.200904 3.141137 43 H 7.495841 1.076215 9.760846 2.939877 8.430389 44 H 3.125130 8.496509 5.740719 8.695975 1.076922 45 H 9.011416 2.729075 11.279738 2.155586 9.531864 46 H 7.465898 4.019537 8.764756 2.137951 7.245570 47 H 10.812146 5.065278 13.112438 3.397100 10.965722 48 H 9.583982 5.880747 11.042279 3.397311 9.067795 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485675 8.364496 33 H 5.684652 4.935860 6.782467 6.166417 6.994919 34 H 6.905696 6.393463 8.135125 7.703971 8.492330 35 H 6.155312 4.567261 7.079534 5.745957 6.908927 36 H 7.641652 6.262152 8.679878 7.488440 8.617478 37 H 6.510024 5.477932 7.585308 6.716374 7.679759 38 H 6.878419 5.241772 7.733335 6.315588 7.492525 39 H 8.692005 6.902666 9.568023 7.970177 9.251657 40 H 11.115094 10.188880 12.341805 11.511530 12.528667 41 H 11.112967 9.373984 12.033265 10.441317 11.732307 42 H 9.172717 8.566295 10.323545 9.787223 10.608065 43 H 2.918229 4.306193 4.251121 5.305741 5.287653 44 H 9.810041 8.420365 10.573010 9.292820 10.339622 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310417 3.326627 0.000000 34 H 9.860039 2.569547 1.773748 0.000000 35 H 8.144489 3.051610 4.221812 4.677293 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977994 2.481677 4.887658 4.824467 1.768631 38 H 8.661114 4.021567 2.530846 3.477144 3.441561 39 H 10.395785 4.260711 4.486808 4.652140 3.443778 40 H 13.880474 4.514213 6.118361 4.702369 6.481131 41 H 12.868364 5.748874 6.554734 6.208337 5.498378 42 H 11.904189 4.686796 3.636816 2.543240 6.701911 43 H 6.621749 5.159314 4.589507 5.146980 5.893664 44 H 11.355659 6.844793 4.764702 5.173443 7.097978 45 H 4.571688 6.838859 5.867992 6.893404 6.637276 46 H 4.588434 5.533688 4.471877 5.918497 3.687644 47 H 2.665327 8.940389 7.657954 8.959205 8.104043 48 H 2.666965 8.006617 6.670016 8.255199 5.947829 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030780 4.588936 2.400733 0.000000 40 H 5.012720 6.203714 5.973799 4.938234 0.000000 41 H 4.425031 6.191363 4.726527 2.496964 4.284237 42 H 6.213065 6.990961 4.555222 5.339197 4.216694 43 H 6.831244 5.669367 6.558944 8.232594 9.327577 44 H 7.099284 8.264028 3.743433 4.593963 6.582522 45 H 7.975078 6.751382 7.385588 9.197414 11.158007 46 H 5.407588 4.834082 4.361611 5.890334 9.428251 47 H 9.673620 8.510774 8.750572 10.620948 13.245278 48 H 7.710647 7.101364 6.423451 7.945963 11.846204 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.390223 7.451958 0.000000 44 H 5.497805 4.153381 9.283161 0.000000 45 H 11.556146 9.167814 2.260228 10.223824 0.000000 46 H 8.356574 8.027168 4.769050 7.688021 4.279918 47 H 13.081591 11.124398 4.703255 11.485173 2.451355 48 H 10.378813 10.227726 6.322890 9.316627 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467923715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069604457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3042 369. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003489 -0.000001993 2 9 0.000000159 -0.000003778 -0.000001481 3 9 0.000000244 -0.000000424 -0.000001665 4 8 -0.000000131 0.000001456 0.000000543 5 7 -0.000001223 -0.000001991 0.000003193 6 7 0.000000246 0.000000178 -0.000001198 7 7 -0.000000826 -0.000000424 0.000003972 8 7 -0.000001531 -0.000002759 0.000004924 9 7 -0.000000256 0.000005646 0.000001785 10 6 -0.000000007 -0.000000407 -0.000000093 11 6 0.000000479 -0.000000742 -0.000002126 12 6 -0.000000428 -0.000002011 0.000001142 13 6 0.000000017 -0.000000494 -0.000000328 14 6 0.000000928 0.000001096 -0.000003392 15 6 0.000000549 -0.000001029 -0.000001950 16 6 0.000000245 -0.000002067 -0.000001288 17 6 0.000000281 0.000001365 -0.000000253 18 6 0.000000250 -0.000000549 -0.000001140 19 6 0.000000320 -0.000002144 -0.000001580 20 6 0.000000108 0.000001358 -0.000000841 21 6 -0.000000629 -0.000003157 0.000003284 22 6 0.000000190 -0.000002551 -0.000001415 23 6 0.000000478 -0.000000468 -0.000000798 24 6 0.000000037 0.000000738 -0.000000561 25 6 -0.000001388 -0.000000406 0.000005204 26 6 0.000000204 0.000000128 -0.000000349 27 6 0.000000146 0.000002688 0.000000066 28 6 0.000000079 0.000001445 -0.000000087 29 6 0.000000204 0.000003962 0.000000717 30 6 -0.000000051 0.000003288 0.000000709 31 6 -0.000000382 0.000004563 0.000001398 32 1 0.000000702 -0.000002022 -0.000002818 33 1 -0.000000497 -0.000001723 0.000001704 34 1 -0.000000252 -0.000003400 0.000000583 35 1 0.000000803 0.000002347 -0.000002808 36 1 0.000000979 0.000001347 -0.000003711 37 1 0.000001268 0.000000754 -0.000004842 38 1 -0.000000384 0.000001532 0.000001869 39 1 0.000000120 0.000002692 -0.000000034 40 1 0.000000431 -0.000003504 -0.000001954 41 1 0.000000231 0.000002694 -0.000000592 42 1 -0.000000854 -0.000004664 0.000002691 43 1 0.000000238 -0.000003509 -0.000001323 44 1 -0.000001602 0.000000369 0.000006226 45 1 0.000000138 -0.000001391 -0.000000720 46 1 0.000000115 0.000003182 -0.000000015 47 1 -0.000000097 0.000000840 0.000000262 48 1 -0.000000087 0.000005437 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000071 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -4.41D-11 DEPred=-1.19D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.67695571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12704 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99095 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23090 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85143 0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93017 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00003 -0.00003 1.85357 D64 -1.27817 -0.00000 0.00000 -0.00003 -0.00003 -1.27821 D65 -2.27088 -0.00000 0.00000 -0.00003 -0.00003 -2.27092 D66 0.88053 -0.00000 0.00000 -0.00003 -0.00003 0.88049 D67 -0.17795 -0.00000 0.00000 -0.00004 -0.00004 -0.17798 D68 2.97346 -0.00000 0.00000 -0.00004 -0.00004 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00007 -0.00007 -3.03724 D90 0.10462 -0.00000 0.00000 -0.00007 -0.00007 0.10455 D91 0.10999 -0.00000 0.00000 -0.00008 -0.00008 0.10991 D92 -3.03140 -0.00000 0.00000 -0.00008 -0.00008 -3.03149 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.187311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589682 2.604816 2 9 0 -3.553222 -0.922633 1.742768 3 9 0 -6.929458 -0.949159 -1.488853 4 8 0 -0.781927 0.296219 -1.225465 5 7 0 -2.163001 1.985908 0.796638 6 7 0 1.557660 -1.052106 0.242957 7 7 0 -1.952339 2.722424 -0.314829 8 7 0 -3.770066 3.465062 0.788706 9 7 0 8.637596 0.813597 -1.740372 10 6 0 -1.499935 -0.193372 -0.121927 11 6 0 -0.867501 -1.557372 0.270759 12 6 0 -1.362037 0.809636 1.042990 13 6 0 -2.968107 -0.399156 -0.485152 14 6 0 -0.773064 -2.484108 -0.937971 15 6 0 0.486271 -1.378387 0.890774 16 6 0 -3.928672 -0.756634 0.453151 17 6 0 -3.409638 -0.235942 -1.795241 18 6 0 2.649088 -0.943712 1.072453 19 6 0 -5.261911 -0.947369 0.151683 20 6 0 -4.738693 -0.418068 -2.151166 21 6 0 -3.256463 2.432382 1.429563 22 6 0 2.388548 -1.197851 2.391555 23 6 0 -5.642518 -0.770709 -1.166613 24 6 0 3.943405 -0.573154 0.490910 25 6 0 -2.941004 3.596742 -0.270565 26 6 0 5.117470 -0.564120 1.250508 27 6 0 4.009647 -0.218203 -0.859950 28 6 0 6.324769 -0.207157 0.682302 29 6 0 5.212730 0.139560 -1.438587 30 6 0 6.379324 0.147816 -0.669353 31 6 0 7.625330 0.515351 -1.260783 32 1 0 -1.527364 -1.994833 1.021241 33 1 0 -0.315960 1.101879 1.117577 34 1 0 -1.683461 0.381048 1.987362 35 1 0 -0.090127 -2.060826 -1.669915 36 1 0 -1.751050 -2.613677 -1.398600 37 1 0 -0.399866 -3.460409 -0.633921 38 1 0 -1.005503 1.237593 -1.313729 39 1 0 -2.679801 0.034382 -2.543585 40 1 0 -5.973245 -1.219490 0.915778 41 1 0 -5.075222 -0.290632 -3.169007 42 1 0 -3.627264 1.983619 2.335892 43 1 0 3.062514 -1.175343 3.230305 44 1 0 -3.059353 4.354120 -1.026960 45 1 0 5.093007 -0.845452 2.293915 46 1 0 3.101004 -0.226859 -1.443327 47 1 0 7.228183 -0.204096 1.274694 48 1 0 5.256894 0.413988 -2.482643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713585 4.673655 0.000000 4 O 4.531176 4.239820 6.277936 0.000000 5 N 4.945518 3.359685 6.046255 2.975116 0.000000 6 N 2.557852 5.327973 8.662617 3.073745 4.835226 7 N 5.860492 4.481402 6.295281 2.843518 1.349886 8 N 7.010897 4.495455 5.886797 4.798690 2.184174 9 N 9.332350 12.796984 15.668559 9.447763 11.156328 10 C 3.792611 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549295 2.879537 6.363942 2.397084 1.444246 13 C 4.968414 2.362205 4.123375 2.410600 2.824838 14 C 3.953277 4.165794 6.368730 2.795165 4.992178 15 C 1.744968 4.153445 7.799993 2.981794 4.283221 16 C 5.204050 1.353378 3.579548 3.718636 3.279803 17 C 6.195066 3.606891 3.604398 2.740932 3.634357 18 C 2.534874 6.238462 9.915083 4.311580 5.640474 19 C 6.511875 2.334905 2.339247 4.849052 4.315474 20 C 7.345988 4.101542 2.349503 4.125910 4.593782 21 C 5.787695 3.382644 5.782980 4.211376 1.339996 22 C 1.711771 5.983418 10.096764 5.036565 5.778986 23 C 7.455132 3.585071 1.338618 4.976660 4.853898 24 C 3.973641 7.608462 11.058029 5.102011 6.628006 25 C 6.977582 4.985285 6.169053 4.057943 2.083026 26 C 4.699342 8.692050 12.360454 6.455502 7.727477 27 C 4.960119 8.029155 10.981522 4.832950 6.760471 28 C 6.069807 9.960481 13.451357 7.375506 8.767260 29 C 6.275439 9.385690 12.191004 6.000490 7.925064 30 C 6.751813 10.277142 13.379036 7.184344 8.859968 31 C 8.175442 11.664010 14.630060 8.410186 10.109745 32 H 2.791837 2.402980 6.047861 3.294280 4.037422 33 H 3.250054 3.869027 7.398553 2.521122 2.072697 34 H 3.180956 2.292468 6.432262 3.337996 2.055081 35 H 4.379232 4.993487 6.931452 2.496354 5.172692 36 H 4.822963 3.996954 5.440098 3.071916 5.113213 37 H 3.908845 4.693891 7.047897 3.822060 5.900636 38 H 5.136251 4.527651 6.317104 0.971578 2.520601 39 H 6.388336 4.477897 4.487694 2.325495 3.902899 40 H 6.928414 2.574597 2.601860 5.816535 4.980635 41 H 8.294218 5.180873 2.587424 4.749119 5.421255 42 H 5.646083 2.967083 5.842461 4.860713 2.124470 43 H 2.444567 6.785616 11.052652 6.066226 6.574363 44 H 7.932386 5.979918 6.581476 4.657536 3.120478 45 H 4.431101 8.664120 12.603958 6.942931 7.931462 46 H 4.882451 7.410400 10.056538 3.924058 6.133803 47 H 6.770408 10.815456 14.444069 8.406127 9.654999 48 H 7.094790 9.861987 12.302559 6.169419 8.263139 6 7 8 9 10 6 N 0.000000 7 N 5.184427 0.000000 8 N 7.006233 2.252428 0.000000 9 N 7.585509 10.854608 12.937410 0.000000 10 C 3.196787 2.956983 4.400783 10.315178 0.000000 11 C 2.477391 4.453811 5.823916 10.000651 1.553921 12 C 3.553979 2.418860 3.593681 10.379778 1.543397 13 C 4.630232 3.287104 4.147051 11.736213 1.526371 14 C 2.979513 5.374660 6.881574 10.003962 2.538058 15 C 1.293832 4.921071 6.448706 8.841484 2.524844 16 C 5.498301 4.074252 4.237979 12.852559 2.558660 17 C 5.430877 3.614867 4.528147 12.092990 2.539440 18 C 1.375147 6.044686 7.792518 6.845609 4.382231 19 C 6.820985 4.963696 4.701164 14.137793 3.846536 20 C 6.765936 4.582422 4.965862 13.439155 3.828558 21 C 6.060154 2.197217 1.319437 12.415216 3.519530 22 C 2.308265 6.444871 7.889259 7.756891 4.737813 23 C 7.342250 5.152178 5.027038 14.379183 4.311111 24 C 2.445948 6.802194 8.711688 5.379325 5.490879 25 C 6.489489 1.320550 1.351569 11.998759 4.057554 26 C 3.731694 7.951971 9.769128 4.820246 6.768388 27 C 2.814967 6.670061 8.764042 4.822621 5.558847 28 C 4.861306 8.836698 10.742542 3.501494 7.865937 29 C 4.196094 7.698846 9.834146 3.503585 6.848672 30 C 5.051789 8.727594 10.776835 2.586531 7.905618 31 C 6.444748 9.874094 11.948064 1.159155 9.223326 32 H 3.318408 4.921198 5.907134 10.901386 2.133740 33 H 2.985810 2.712137 4.198051 9.403040 2.148451 34 H 3.949904 3.294604 3.911756 10.982137 2.193796 35 H 2.718786 5.308820 7.079703 9.189148 2.805567 36 H 4.010084 5.448766 6.768441 10.944725 2.747877 37 H 3.225018 6.382743 7.832257 10.058185 3.485085 38 H 3.773036 2.024604 4.126095 9.661840 1.926790 39 H 5.186651 3.566808 4.905344 11.372591 2.703402 40 H 7.562753 5.763745 5.178337 14.988838 4.705343 41 H 7.497764 5.193962 5.610006 13.831186 4.698599 42 H 6.362345 3.221417 2.146823 12.977353 3.912250 43 H 3.347241 7.273878 8.612718 7.729493 5.746100 44 H 7.221965 2.096437 2.142937 12.241850 4.891887 45 H 4.092409 8.316981 9.969967 5.620679 7.051835 46 H 2.430329 5.958863 8.113190 5.641333 4.787051 47 H 5.825671 9.765914 11.604326 3.480340 8.839158 48 H 4.823139 7.874092 10.074561 3.484222 7.183078 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061092 0.000000 15 C 1.499717 2.868250 3.845099 2.480495 0.000000 16 C 3.169419 3.064103 1.389564 3.857103 4.479934 17 C 3.532279 3.652596 1.392093 3.569410 4.868056 18 C 3.658646 4.377696 5.854533 4.257435 2.213533 19 C 4.438144 4.369269 2.442874 4.868127 5.811508 20 C 4.706364 4.807462 2.431242 4.633204 6.121753 21 C 4.792505 2.524201 3.430290 5.995361 5.368454 22 C 3.902420 4.462681 6.132463 4.768227 2.429731 23 C 5.048333 5.069748 2.784765 5.167165 6.493394 24 C 4.915483 5.510410 6.982261 5.285692 3.572124 25 C 5.581876 3.462156 4.001748 6.490157 6.151978 26 C 6.145431 6.626785 8.271413 6.570707 4.715977 27 C 5.182513 5.790736 6.990154 5.292895 4.101858 28 C 7.329474 7.762149 9.367889 7.628173 5.958465 29 C 6.539927 7.059376 8.253808 6.554692 5.483567 30 C 7.503862 7.956054 9.365231 7.625997 6.284215 31 C 8.875245 9.282604 10.661089 8.923788 7.692958 32 H 1.090878 2.809422 2.625099 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158548 2.616626 34 H 2.714772 1.085744 2.893502 4.194701 3.000975 35 H 2.150346 4.149356 3.528112 1.086882 2.712026 36 H 2.164070 4.222767 2.686953 1.088772 3.431149 37 H 2.158397 4.687332 3.998657 1.088525 2.728507 38 H 3.215817 2.421650 2.686504 3.747838 3.732101 39 H 3.706568 3.898851 2.123257 3.543506 4.880036 40 H 5.157406 5.039521 3.415613 5.663702 6.461518 41 H 5.580460 5.721822 3.413911 5.319532 6.971028 42 H 4.941628 2.860260 3.751053 6.230989 5.505690 43 H 4.934559 5.319882 7.125691 5.813695 3.485923 44 H 6.436927 4.441727 4.784926 7.210854 7.007909 45 H 6.334638 6.780245 8.538380 6.895003 4.845084 46 H 4.522984 5.212949 6.146698 4.512091 3.689292 47 H 8.269180 8.652932 10.348886 8.608967 6.854177 48 H 6.998264 7.509785 8.503047 6.866249 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609498 6.740384 0.000000 19 C 1.380141 2.779848 7.964404 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402215 4.188409 6.811833 4.132495 4.810788 22 C 6.622639 7.216197 1.368392 7.975543 8.487753 23 C 2.358199 2.380526 8.590348 1.383465 1.382244 24 C 7.874305 7.707623 1.466548 9.219163 9.076533 25 C 4.522294 4.151352 7.325882 5.119947 4.784041 26 C 9.083255 9.060676 2.503737 10.444417 10.427688 27 C 8.064182 7.478026 2.472178 9.355045 8.845374 28 C 10.270710 10.044786 3.769000 11.622419 11.422488 29 C 9.378010 8.637907 3.748475 10.650281 9.992475 30 C 10.408305 9.860967 4.259105 11.721428 11.230597 31 C 11.749488 11.073419 5.686461 13.046670 12.431135 32 H 2.760822 3.816965 4.306998 3.974940 4.781526 33 H 4.116700 4.454786 3.602497 5.440110 5.705742 34 H 2.947727 4.203385 4.622016 4.235529 5.205808 35 H 4.576324 3.790127 4.033836 5.595119 4.953728 36 H 3.408757 2.926066 5.315647 4.184029 3.783261 37 H 4.576526 4.561204 4.305995 5.529198 5.512104 38 H 3.955215 2.860599 4.879344 5.003849 4.168840 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628165 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338346 4.694686 7.039754 4.004189 5.209325 43 H 7.534227 8.247869 2.209275 8.878397 9.507499 44 H 5.391313 4.667079 8.066031 5.860567 5.182451 45 H 9.207985 9.454505 2.733928 10.574680 10.798321 46 H 7.300249 6.520153 2.654667 8.544094 7.873910 47 H 11.200698 11.071981 4.642849 12.562486 12.449435 48 H 9.714106 8.718011 4.613319 10.928780 10.035635 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763736 8.794375 0.000000 24 C 7.858270 2.533826 9.730177 0.000000 25 C 2.084630 7.647165 5.213033 8.084737 0.000000 26 C 8.895720 3.024998 11.030072 1.398391 9.195947 27 C 8.066214 3.762971 9.672827 1.398285 7.950643 28 C 9.966221 4.404186 12.122377 2.416915 10.061419 29 C 9.230956 4.943143 10.896742 2.417045 8.933071 30 C 10.122898 5.206368 12.067130 2.792795 9.945986 31 C 11.372176 6.610485 13.330364 4.220171 11.050923 32 H 4.770402 4.224608 4.818680 5.677300 5.910402 33 H 3.242550 3.771756 6.090675 4.619593 3.878419 34 H 2.644512 4.386064 5.191168 5.900127 4.125571 35 H 6.310416 4.835710 5.722478 4.811624 6.487970 36 H 5.977247 5.788446 4.312061 6.337256 6.423221 37 H 6.866082 4.695522 5.916388 5.335306 7.509513 38 H 3.744328 5.583915 5.055377 5.570209 3.224894 39 H 4.676413 7.180680 3.364805 7.310549 4.233823 40 H 4.580507 8.491052 2.155722 9.946769 5.813604 41 H 5.645311 9.351511 2.135856 9.737066 5.297881 42 H 1.077179 6.805501 4.890309 8.200980 3.141136 43 H 7.495853 1.076215 9.760850 2.939878 8.430368 44 H 3.125129 8.496485 5.740742 8.696010 1.076922 45 H 9.011378 2.729068 11.279731 2.155587 9.531787 46 H 7.466086 4.019545 8.764789 2.137951 7.245768 47 H 10.812160 5.065274 13.112436 3.397100 10.965699 48 H 9.584180 5.880752 11.042311 3.397311 9.068007 26 27 28 29 30 26 C 0.000000 27 C 2.408519 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419713 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800979 6.111774 8.060190 7.485670 8.364494 33 H 5.684662 4.936001 6.782501 6.166559 6.995011 34 H 6.905719 6.393572 8.135166 7.704084 8.492410 35 H 6.155328 4.567214 7.079541 5.745913 6.908909 36 H 7.641664 6.262114 8.679882 7.488401 8.617460 37 H 6.510034 5.477845 7.585301 6.716286 7.679710 38 H 6.878392 5.241849 7.733326 6.315670 7.492563 39 H 8.691995 6.902690 9.568018 7.970203 9.251668 40 H 11.115103 10.188911 12.341818 11.511564 12.528692 41 H 11.112960 9.373997 12.033260 10.441330 11.732311 42 H 9.172753 8.566436 10.323605 9.787377 10.608179 43 H 2.918223 4.306200 4.251119 5.305747 5.287656 44 H 9.810015 8.420498 10.573012 9.292971 10.339705 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143285 3.389217 47 H 2.141335 3.862109 1.080322 3.397358 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310517 3.326620 0.000000 34 H 9.860126 2.569546 1.773748 0.000000 35 H 8.144468 3.051610 4.221826 4.677300 0.000000 36 H 9.885662 2.507715 4.711261 4.520805 1.771418 37 H 8.977939 2.481678 4.887663 4.824472 1.768630 38 H 8.661161 4.021567 2.530838 3.477140 3.441562 39 H 10.395799 4.260728 4.486803 4.652133 3.443778 40 H 13.880502 4.514215 6.118361 4.702367 6.481105 41 H 12.868370 5.748893 6.554728 6.208328 5.498366 42 H 11.904316 4.686786 3.636824 2.543241 6.701893 43 H 6.621752 5.159313 4.589493 5.146994 5.893673 44 H 11.355760 6.844803 4.764695 5.173443 7.097974 45 H 4.571687 6.838866 5.867946 6.893388 6.637316 46 H 4.588433 5.533681 4.472071 5.918639 3.687560 47 H 2.665328 8.940391 7.657960 8.959224 8.104063 48 H 2.666965 8.006609 6.670194 8.255335 5.947762 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923688 4.785411 0.000000 39 H 3.030806 4.588953 2.400737 0.000000 40 H 5.012687 6.203696 5.973812 4.938234 0.000000 41 H 4.425042 6.191373 4.726536 2.496964 4.284237 42 H 6.213030 6.990946 4.555208 5.339149 4.216665 43 H 6.831249 5.669377 6.558908 8.232583 9.327590 44 H 7.099294 8.264031 3.743431 4.593947 6.582562 45 H 7.975111 6.751434 7.385526 9.197394 11.158006 46 H 5.407526 4.833950 4.361745 5.890376 9.428292 47 H 9.673635 8.510788 8.750542 10.620936 13.245284 48 H 7.710590 7.101243 6.423574 7.946002 11.846246 41 42 43 44 45 41 H 0.000000 42 H 6.129659 0.000000 43 H 10.390219 7.451989 0.000000 44 H 5.497801 4.153381 9.283131 0.000000 45 H 11.556133 9.167798 2.260211 10.223734 0.000000 46 H 8.356597 8.027347 4.769061 7.688221 4.279919 47 H 13.081581 11.124431 4.703247 11.485136 2.451352 48 H 10.378835 10.227917 6.322899 9.316846 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892401 0.0624080 0.0604968 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2450863027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2052543807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000005 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3646 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000003450 -0.000002198 2 9 0.000000257 -0.000003821 -0.000001373 3 9 0.000000652 -0.000000399 -0.000001437 4 8 0.000000078 0.000001430 0.000000502 5 7 -0.000000418 -0.000001879 0.000002788 6 7 0.000000522 0.000000276 -0.000001392 7 7 -0.000001054 -0.000000212 0.000003957 8 7 -0.000000901 -0.000002300 0.000005094 9 7 -0.000000229 0.000005698 0.000001766 10 6 0.000000015 -0.000000355 -0.000000346 11 6 0.000000471 -0.000000645 -0.000002109 12 6 -0.000000382 -0.000001845 0.000001392 13 6 0.000000233 -0.000000300 -0.000000764 14 6 0.000000924 0.000000974 -0.000003536 15 6 0.000000354 -0.000001181 -0.000001557 16 6 -0.000000011 -0.000002189 -0.000000892 17 6 0.000000094 0.000001250 -0.000000437 18 6 0.000000016 -0.000000629 -0.000001074 19 6 0.000000600 -0.000002123 -0.000001288 20 6 0.000000261 0.000001304 -0.000000559 21 6 -0.000001465 -0.000003496 0.000003552 22 6 0.000000422 -0.000002549 -0.000001359 23 6 -0.000000080 -0.000000354 -0.000001777 24 6 0.000000333 0.000000779 -0.000000301 25 6 -0.000001688 -0.000000863 0.000004993 26 6 0.000000044 0.000000024 -0.000000336 27 6 0.000000011 0.000002771 -0.000000128 28 6 -0.000000062 0.000001247 0.000000523 29 6 -0.000000258 0.000003969 0.000000578 30 6 -0.000000010 0.000003354 0.000000604 31 6 0.000000015 0.000004623 0.000001243 32 1 0.000000544 -0.000002014 -0.000002759 33 1 -0.000000517 -0.000001719 0.000001740 34 1 -0.000000312 -0.000003580 0.000000590 35 1 0.000000828 0.000002388 -0.000002810 36 1 0.000001031 0.000001384 -0.000003631 37 1 0.000001263 0.000000783 -0.000004801 38 1 -0.000000518 0.000001527 0.000001846 39 1 0.000000066 0.000002640 0.000000143 40 1 0.000000256 -0.000003508 -0.000001918 41 1 0.000000233 0.000002664 -0.000000508 42 1 -0.000000905 -0.000004635 0.000002842 43 1 0.000000214 -0.000003491 -0.000001419 44 1 -0.000001516 0.000000332 0.000006191 45 1 0.000000137 -0.000001443 -0.000000872 46 1 0.000000119 0.000003209 0.000000040 47 1 0.000000036 0.000000826 0.000000233 48 1 -0.000000036 0.000005528 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000071 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 8.32D-11 DEPred=-5.19D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.92855846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52020 0.47980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00545 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12704 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00001 1.96348 D14 -2.24634 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17692 0.00000 0.00001 0.00000 0.00002 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 0.00000 0.00001 -0.90842 D31 1.24178 0.00000 0.00001 0.00000 0.00001 1.24178 D32 -2.99095 0.00000 0.00001 0.00000 0.00001 -2.99094 D33 -2.96976 0.00000 0.00001 0.00000 0.00001 -2.96976 D34 -0.81956 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23090 0.00000 0.00001 0.00000 0.00001 1.23091 D36 1.18633 0.00000 0.00001 0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 0.00000 0.00001 -2.94665 D38 -0.89619 0.00000 0.00001 0.00000 0.00001 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10962 0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93017 0.00000 0.00001 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00002 -0.00000 0.00002 1.85358 D64 -1.27821 0.00000 0.00002 -0.00000 0.00002 -1.27819 D65 -2.27092 0.00000 0.00002 -0.00000 0.00002 -2.27090 D66 0.88049 0.00000 0.00002 -0.00000 0.00002 0.88051 D67 -0.17798 0.00000 0.00002 -0.00000 0.00002 -0.17796 D68 2.97343 0.00000 0.00002 -0.00000 0.00002 2.97345 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14024 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03724 0.00000 0.00004 -0.00000 0.00003 -3.03721 D90 0.10455 0.00000 0.00004 -0.00000 0.00003 0.10458 D91 0.10991 0.00000 0.00004 -0.00000 0.00004 0.10994 D92 -3.03149 0.00000 0.00004 -0.00000 0.00004 -3.03145 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13775 D102 0.01224 0.00000 0.00001 -0.00000 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.533874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589709 2.604815 2 9 0 -3.553215 -0.922603 1.742776 3 9 0 -6.929465 -0.949149 -1.488831 4 8 0 -0.781926 0.296195 -1.225482 5 7 0 -2.162981 1.985909 0.796617 6 7 0 1.557654 -1.052113 0.242960 7 7 0 -1.952332 2.722408 -0.314863 8 7 0 -3.770031 3.465078 0.788696 9 7 0 8.637579 0.813652 -1.740354 10 6 0 -1.499932 -0.193382 -0.121937 11 6 0 -0.867505 -1.557382 0.270759 12 6 0 -1.362021 0.809635 1.042971 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773071 -2.484127 -0.937965 15 6 0 0.486266 -1.378400 0.890775 16 6 0 -3.928670 -0.756618 0.453158 17 6 0 -3.409641 -0.235962 -1.795243 18 6 0 2.649083 -0.943724 1.072456 19 6 0 -5.261912 -0.947347 0.151699 20 6 0 -4.738699 -0.418084 -2.151160 21 6 0 -3.256427 2.432401 1.429556 22 6 0 2.388545 -1.197875 2.391556 23 6 0 -5.642523 -0.770704 -1.166599 24 6 0 3.943398 -0.573155 0.490916 25 6 0 -2.940989 3.596736 -0.270593 26 6 0 5.117469 -0.564163 1.250503 27 6 0 4.009629 -0.218151 -0.859931 28 6 0 6.324766 -0.207186 0.682300 29 6 0 5.212710 0.139628 -1.438565 30 6 0 6.379311 0.147843 -0.669341 31 6 0 7.625314 0.515393 -1.260768 32 1 0 -1.527373 -1.994834 1.021243 33 1 0 -0.315941 1.101872 1.117549 34 1 0 -1.683441 0.381055 1.987349 35 1 0 -0.090129 -2.060854 -1.669909 36 1 0 -1.751057 -2.613692 -1.398595 37 1 0 -0.399881 -3.460428 -0.633907 38 1 0 -1.005504 1.237568 -1.313758 39 1 0 -2.679805 0.034346 -2.543593 40 1 0 -5.973246 -1.219452 0.915799 41 1 0 -5.075231 -0.290661 -3.169002 42 1 0 -3.627215 1.983655 2.335899 43 1 0 3.062511 -1.175369 3.230305 44 1 0 -3.059345 4.354104 -1.026996 45 1 0 5.093014 -0.845541 2.293897 46 1 0 3.100981 -0.226776 -1.443300 47 1 0 7.228187 -0.204156 1.274683 48 1 0 5.256867 0.414098 -2.482610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531190 4.239820 6.277936 0.000000 5 N 4.945532 3.359674 6.046256 2.975119 0.000000 6 N 2.557852 5.327965 8.662615 3.073742 4.835208 7 N 5.860512 4.481385 6.295266 2.843517 1.349886 8 N 7.010907 4.495444 5.886812 4.798699 2.184174 9 N 9.332349 12.796962 15.668554 9.447746 11.156276 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383654 3.809159 12 C 3.549308 2.879533 6.363944 2.397084 1.444246 13 C 4.968417 2.362205 4.123375 2.410600 2.824839 14 C 3.953270 4.165805 6.368736 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204049 1.353377 3.579548 3.718636 3.279798 17 C 6.195068 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238452 9.915080 4.311582 5.640460 19 C 6.511872 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787701 3.382638 5.782999 4.211384 1.339997 22 C 1.711771 5.983411 10.096761 5.036575 5.778987 23 C 7.455129 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608448 11.058025 5.102007 6.627980 25 C 6.977599 4.985268 6.169045 4.057947 2.083026 26 C 4.699343 8.692042 12.360453 6.455508 7.727473 27 C 4.960117 8.029132 10.981514 4.832926 6.760410 28 C 6.069807 9.960470 13.451356 7.375506 8.767245 29 C 6.275437 9.385665 12.190996 6.000465 7.924999 30 C 6.751812 10.277122 13.379031 7.184331 8.859924 31 C 8.175441 11.663989 14.630055 8.410171 10.109697 32 H 2.791836 2.402983 6.047853 3.294280 4.037421 33 H 3.250076 3.869024 7.398554 2.521121 2.072697 34 H 3.180961 2.292465 6.432266 3.337995 2.055081 35 H 4.379225 4.993496 6.931464 2.496353 5.172693 36 H 4.822958 3.996970 5.440106 3.071910 5.113215 37 H 3.908831 4.693900 7.047900 3.822059 5.900636 38 H 5.136272 4.527646 6.317096 0.971578 2.520605 39 H 6.388339 4.477896 4.487694 2.325495 3.902910 40 H 6.928410 2.574598 2.601858 5.816535 4.980629 41 H 8.294217 5.180873 2.587425 4.749120 5.421264 42 H 5.646082 2.967087 5.842496 4.860723 2.124471 43 H 2.444568 6.785608 11.052647 6.066237 6.574365 44 H 7.932406 5.979899 6.581460 4.657538 3.120478 45 H 4.431102 8.664119 12.603958 6.942946 7.931482 46 H 4.882448 7.410370 10.056527 3.924017 6.133718 47 H 6.770410 10.815448 14.444069 8.406133 9.654996 48 H 7.094789 9.861957 12.302549 6.169383 8.263054 6 7 8 9 10 6 N 0.000000 7 N 5.184417 0.000000 8 N 7.006216 2.252428 0.000000 9 N 7.585509 10.854565 12.937346 0.000000 10 C 3.196779 2.956978 4.400788 10.315159 0.000000 11 C 2.477391 4.453808 5.823918 10.000650 1.553921 12 C 3.553959 2.418860 3.593681 10.379735 1.543397 13 C 4.630227 3.287093 4.147060 11.736199 1.526371 14 C 2.979518 5.374655 6.881582 10.003975 2.538059 15 C 1.293832 4.921072 6.448703 8.841483 2.524844 16 C 5.498296 4.074235 4.237979 12.852543 2.558660 17 C 5.430874 3.614861 4.528169 12.092982 2.539440 18 C 1.375147 6.044683 7.792501 6.845608 4.382226 19 C 6.820981 4.963678 4.701167 14.137780 3.846536 20 C 6.765934 4.582414 4.965886 13.439150 3.828558 21 C 6.060133 2.197217 1.319437 12.415153 3.519537 22 C 2.308266 6.444884 7.889255 7.756890 4.737816 23 C 7.342247 5.152163 5.027052 14.379175 4.311112 24 C 2.445947 6.802180 8.711658 5.379324 5.490870 25 C 6.489477 1.320550 1.351569 11.998707 4.057553 26 C 3.731692 7.951982 9.769120 4.820246 6.768387 27 C 2.814968 6.670005 8.763975 4.822622 5.558822 28 C 4.861304 8.836697 10.742522 3.501494 7.865932 29 C 4.196094 7.698785 9.834071 3.503585 6.848647 30 C 5.051788 8.727561 10.776783 2.586531 7.905602 31 C 6.444748 9.874055 11.948005 1.159155 9.223308 32 H 3.318409 4.921193 5.907134 10.901387 2.133739 33 H 2.985786 2.712143 4.198050 9.402989 2.148451 34 H 3.949881 3.294604 3.911755 10.982092 2.193795 35 H 2.718790 5.308817 7.079713 9.189159 2.805568 36 H 4.010088 5.448757 6.768452 10.944736 2.747876 37 H 3.225030 6.382739 7.832263 10.058213 3.485085 38 H 3.773035 2.024605 4.126103 9.661818 1.926789 39 H 5.186649 3.566809 4.905371 11.372585 2.703402 40 H 7.562749 5.763726 5.178333 14.988824 4.705343 41 H 7.497763 5.193957 5.610036 13.831185 4.698599 42 H 6.362322 3.221417 2.146823 12.977284 3.912260 43 H 3.347241 7.273894 8.612713 7.729491 5.746104 44 H 7.221956 2.096436 2.142938 12.241802 4.891885 45 H 4.092406 8.317018 9.969986 5.620680 7.051843 46 H 2.430331 5.958778 8.113100 5.641334 4.787015 47 H 5.825669 9.765929 11.604320 3.480340 8.839158 48 H 4.823140 7.874006 10.074463 3.484222 7.183045 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479931 17 C 3.532275 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377681 5.854529 4.257437 2.213533 19 C 4.438145 4.369268 2.442874 4.868136 5.811505 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792507 2.524201 3.430302 5.995369 5.368449 22 C 3.902421 4.462680 6.132464 4.768225 2.429731 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510385 6.982255 5.285698 3.572124 25 C 5.581875 3.462156 4.001743 6.490158 6.151978 26 C 6.145430 6.626778 8.271412 6.570702 4.715976 27 C 5.182513 5.790682 6.990137 5.292916 4.101858 28 C 7.329472 7.762133 9.367886 7.628173 5.958464 29 C 6.539927 7.059321 8.253789 6.554714 5.483567 30 C 7.503860 7.956016 9.365220 7.626008 6.284215 31 C 8.875244 9.282563 10.661076 8.923800 7.692958 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158545 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421654 2.686498 3.747835 3.732109 39 H 3.706562 3.898855 2.123257 3.543499 4.880036 40 H 5.157408 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751075 6.231003 5.505681 43 H 4.934560 5.319883 7.125691 5.813692 3.485923 44 H 6.436925 4.441727 4.784917 7.210852 7.007911 45 H 6.334635 6.780258 8.538386 6.894988 4.845081 46 H 4.522985 5.212876 6.146672 4.512126 3.689292 47 H 8.269178 8.652926 10.348886 8.608961 6.854176 48 H 6.998264 7.509717 8.503023 6.866280 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402221 4.188432 6.811812 4.132504 4.810813 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874296 7.707620 1.466548 9.219155 9.076532 25 C 4.522281 4.151357 7.325876 5.119932 4.784043 26 C 9.083251 9.060679 2.503737 10.444413 10.427690 27 C 8.064164 7.478014 2.472178 9.355030 8.845366 28 C 10.270703 10.044787 3.769000 11.622413 11.422489 29 C 9.377991 8.637895 3.748475 10.650266 9.992466 30 C 10.408291 9.860961 4.259105 11.721417 11.230593 31 C 11.749473 11.073412 5.686461 13.046657 12.431131 32 H 2.760820 3.816957 4.306998 3.974936 4.781517 33 H 4.116699 4.454788 3.602480 5.440109 5.705744 34 H 2.947727 4.203389 4.621994 4.235531 5.205813 35 H 4.576335 3.790132 4.033836 5.595130 4.953736 36 H 3.408770 2.926061 5.315649 4.184043 3.783260 37 H 4.576533 4.561200 4.306002 5.529204 5.512102 38 H 3.955209 2.860593 4.879351 5.003841 4.168833 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338366 4.694717 7.039726 4.004215 5.209362 43 H 7.534223 8.247871 2.209275 8.878391 9.507499 44 H 5.391296 4.667078 8.066030 5.860547 5.182447 45 H 9.207986 9.454512 2.733927 10.574680 10.798326 46 H 7.300225 6.520134 2.654666 8.544075 7.873897 47 H 11.200695 11.071985 4.642849 12.562483 12.449439 48 H 9.714083 8.717994 4.613319 10.928761 10.035623 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763754 8.794373 0.000000 24 C 7.858237 2.533826 9.730173 0.000000 25 C 2.084631 7.647173 5.213026 8.084718 0.000000 26 C 8.895706 3.024999 11.030072 1.398391 9.195954 27 C 8.066148 3.762970 9.672817 1.398286 7.950583 28 C 9.966196 4.404187 12.122376 2.416914 10.061414 29 C 9.230883 4.943141 10.896731 2.417045 8.933004 30 C 10.122846 5.206367 12.067124 2.792795 9.945946 31 C 11.372117 6.610485 13.330357 4.220170 11.050877 32 H 4.770404 4.224608 4.818673 5.677302 5.910398 33 H 3.242547 3.771760 6.090677 4.619562 3.878423 34 H 2.644511 4.386054 5.191172 5.900097 4.125571 35 H 6.310425 4.835706 5.722489 4.811627 6.487974 36 H 5.977260 5.788444 4.312069 6.337260 6.423219 37 H 6.866088 4.695518 5.916390 5.335320 7.509513 38 H 3.744336 5.583933 5.055369 5.570207 3.224898 39 H 4.676438 7.180685 3.364805 7.310549 4.233836 40 H 4.580511 8.491046 2.155721 9.946761 5.813585 41 H 5.645339 9.351512 2.135856 9.737067 5.297888 42 H 1.077179 6.805482 4.890343 8.200940 3.141137 43 H 7.495844 1.076215 9.760847 2.939877 8.430379 44 H 3.125130 8.496498 5.740727 8.695997 1.076922 45 H 9.011389 2.729071 11.279733 2.155586 9.531822 46 H 7.466000 4.019541 8.764775 2.137951 7.245680 47 H 10.812148 5.065275 13.112437 3.397100 10.965710 48 H 9.584089 5.880750 11.042298 3.397311 9.067913 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111776 8.060190 7.485673 8.364495 33 H 5.684655 4.935934 6.782483 6.166492 6.994966 34 H 6.905705 6.393519 8.135143 7.704029 8.492370 35 H 6.155321 4.567235 7.079538 5.745933 6.908917 36 H 7.641659 6.262131 8.679880 7.488419 8.617469 37 H 6.510031 5.477885 7.585306 6.716327 7.679734 38 H 6.878407 5.241816 7.733332 6.315634 7.492547 39 H 8.692000 6.902681 9.568021 7.970193 9.251664 40 H 11.115098 10.188897 12.341811 11.511548 12.528680 41 H 11.112964 9.373993 12.033263 10.441326 11.732311 42 H 9.172729 8.566368 10.323570 9.787302 10.608121 43 H 2.918226 4.306197 4.251120 5.305744 5.287654 44 H 9.810028 8.420441 10.573013 9.292906 10.339670 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310469 3.326624 0.000000 34 H 9.860082 2.569546 1.773748 0.000000 35 H 8.144478 3.051610 4.221818 4.677296 0.000000 36 H 9.885672 2.507715 4.711259 4.520807 1.771418 37 H 8.977965 2.481678 4.887660 4.824468 1.768631 38 H 8.661141 4.021567 2.530843 3.477143 3.441561 39 H 10.395794 4.260719 4.486806 4.652137 3.443778 40 H 13.880489 4.514213 6.118361 4.702368 6.481119 41 H 12.868369 5.748883 6.554732 6.208333 5.498372 42 H 11.904252 4.686793 3.636818 2.543240 6.701905 43 H 6.621751 5.159313 4.589499 5.146985 5.893669 44 H 11.355717 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838863 5.867964 6.893391 6.637298 46 H 4.588434 5.533684 4.471981 5.918572 3.687598 47 H 2.665328 8.940390 7.657955 8.959211 8.104055 48 H 2.666965 8.006612 6.670110 8.255270 5.947793 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030792 4.588944 2.400733 0.000000 40 H 5.012704 6.203705 5.973804 4.938234 0.000000 41 H 4.425036 6.191367 4.726530 2.496964 4.284237 42 H 6.213052 6.990956 4.555218 5.339179 4.216686 43 H 6.831247 5.669373 6.558927 8.232588 9.327582 44 H 7.099288 8.264030 3.743433 4.593955 6.582538 45 H 7.975097 6.751412 7.385556 9.197403 11.158005 46 H 5.407554 4.834010 4.361686 5.890358 9.428274 47 H 9.673629 8.510783 8.750558 10.620942 13.245280 48 H 7.710616 7.101299 6.423520 7.945986 11.846227 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390221 7.451968 0.000000 44 H 5.497802 4.153381 9.283147 0.000000 45 H 11.556139 9.167797 2.260218 10.223776 0.000000 46 H 8.356588 8.027264 4.769056 7.688133 4.279919 47 H 13.081586 11.124407 4.703250 11.485155 2.451354 48 H 10.378827 10.227827 6.322895 9.316751 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458590661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060271449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003412 -0.000002165 2 9 0.000000238 -0.000003831 -0.000001239 3 9 0.000000416 -0.000000414 -0.000001554 4 8 -0.000000083 0.000001508 0.000000541 5 7 -0.000000672 -0.000001838 0.000002645 6 7 0.000000269 0.000000230 -0.000001384 7 7 -0.000001163 -0.000000182 0.000004040 8 7 -0.000001524 -0.000002393 0.000004909 9 7 -0.000000216 0.000005665 0.000001763 10 6 0.000000038 -0.000000374 -0.000000152 11 6 0.000000547 -0.000000697 -0.000002157 12 6 -0.000000379 -0.000002010 0.000001281 13 6 0.000000194 -0.000000364 -0.000000688 14 6 0.000000929 0.000001070 -0.000003456 15 6 0.000000310 -0.000001144 -0.000001709 16 6 0.000000181 -0.000002079 -0.000001198 17 6 0.000000092 0.000001311 -0.000000380 18 6 0.000000310 -0.000000567 -0.000000945 19 6 0.000000230 -0.000002171 -0.000001504 20 6 0.000000246 0.000001331 -0.000000633 21 6 -0.000001029 -0.000003385 0.000003602 22 6 0.000000236 -0.000002585 -0.000001346 23 6 0.000000337 -0.000000386 -0.000001334 24 6 0.000000208 0.000000758 -0.000000467 25 6 -0.000001056 -0.000000875 0.000005058 26 6 0.000000174 0.000000110 -0.000000367 27 6 0.000000109 0.000002715 -0.000000015 28 6 0.000000001 0.000001400 0.000000026 29 6 0.000000168 0.000003974 0.000000715 30 6 0.000000035 0.000003331 0.000000667 31 6 -0.000000446 0.000004528 0.000001434 32 1 0.000000633 -0.000002035 -0.000002772 33 1 -0.000000529 -0.000001730 0.000001718 34 1 -0.000000278 -0.000003473 0.000000604 35 1 0.000000796 0.000002349 -0.000002796 36 1 0.000001001 0.000001357 -0.000003683 37 1 0.000001266 0.000000757 -0.000004827 38 1 -0.000000430 0.000001496 0.000001883 39 1 0.000000058 0.000002657 0.000000093 40 1 0.000000351 -0.000003518 -0.000001898 41 1 0.000000243 0.000002676 -0.000000507 42 1 -0.000000940 -0.000004707 0.000002861 43 1 0.000000215 -0.000003504 -0.000001398 44 1 -0.000001610 0.000000368 0.000006241 45 1 0.000000134 -0.000001411 -0.000000784 46 1 0.000000089 0.000003195 -0.000000015 47 1 -0.000000075 0.000000832 0.000000244 48 1 -0.000000082 0.000005466 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000043 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -7.09D-11 DEPred=-3.53D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.04142818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12733 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24178 -0.00000 0.00000 -0.00001 -0.00001 1.24177 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99095 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96977 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23090 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94665 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94898 D52 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85358 -0.00000 0.00000 -0.00002 -0.00002 1.85357 D64 -1.27819 -0.00000 0.00000 -0.00002 -0.00002 -1.27821 D65 -2.27090 -0.00000 0.00000 -0.00002 -0.00002 -2.27092 D66 0.88051 -0.00000 0.00000 -0.00002 -0.00002 0.88049 D67 -0.17796 -0.00000 0.00000 -0.00002 -0.00002 -0.17798 D68 2.97345 -0.00000 0.00000 -0.00002 -0.00002 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03721 -0.00000 0.00000 -0.00002 -0.00002 -3.03723 D90 0.10458 -0.00000 0.00000 -0.00003 -0.00003 0.10456 D91 0.10994 -0.00000 0.00000 -0.00003 -0.00003 0.10992 D92 -3.03145 -0.00000 0.00000 -0.00003 -0.00003 -3.03148 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.825692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589680 2.604818 2 9 0 -3.553223 -0.922630 1.742767 3 9 0 -6.929456 -0.949160 -1.488857 4 8 0 -0.781925 0.296218 -1.225463 5 7 0 -2.163002 1.985908 0.796637 6 7 0 1.557659 -1.052106 0.242959 7 7 0 -1.952341 2.722421 -0.314831 8 7 0 -3.770064 3.465064 0.788707 9 7 0 8.637594 0.813599 -1.740375 10 6 0 -1.499934 -0.193372 -0.121926 11 6 0 -0.867501 -1.557372 0.270761 12 6 0 -1.362038 0.809637 1.042990 13 6 0 -2.968106 -0.399156 -0.485153 14 6 0 -0.773064 -2.484109 -0.937967 15 6 0 0.486271 -1.378386 0.890777 16 6 0 -3.928672 -0.756633 0.453150 17 6 0 -3.409636 -0.235944 -1.795242 18 6 0 2.649088 -0.943712 1.072455 19 6 0 -5.261911 -0.947368 0.151681 20 6 0 -4.738691 -0.418070 -2.151168 21 6 0 -3.256461 2.432384 1.429564 22 6 0 2.388549 -1.197850 2.391556 23 6 0 -5.642516 -0.770710 -1.166616 24 6 0 3.943405 -0.573154 0.490911 25 6 0 -2.941005 3.596740 -0.270567 26 6 0 5.117471 -0.564129 1.250506 27 6 0 4.009644 -0.218195 -0.859948 28 6 0 6.324770 -0.207165 0.682298 29 6 0 5.212727 0.139569 -1.438586 30 6 0 6.379322 0.147817 -0.669354 31 6 0 7.625328 0.515352 -1.260785 32 1 0 -1.527365 -1.994831 1.021244 33 1 0 -0.315961 1.101879 1.117579 34 1 0 -1.683463 0.381048 1.987362 35 1 0 -0.090127 -2.060828 -1.669912 36 1 0 -1.751050 -2.613678 -1.398597 37 1 0 -0.399866 -3.460409 -0.633916 38 1 0 -1.005503 1.237592 -1.313730 39 1 0 -2.679798 0.034379 -2.543585 40 1 0 -5.973246 -1.219487 0.915775 41 1 0 -5.075218 -0.290636 -3.169010 42 1 0 -3.627261 1.983624 2.335896 43 1 0 3.062515 -1.175341 3.230306 44 1 0 -3.059356 4.354116 -1.026964 45 1 0 5.093010 -0.845468 2.293910 46 1 0 3.101000 -0.226845 -1.443322 47 1 0 7.228186 -0.204110 1.274688 48 1 0 5.256889 0.414004 -2.482640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531176 4.239821 6.277936 0.000000 5 N 4.945518 3.359683 6.046255 2.975116 0.000000 6 N 2.557851 5.327974 8.662616 3.073743 4.835226 7 N 5.860492 4.481398 6.295277 2.843516 1.349886 8 N 7.010897 4.495454 5.886801 4.798691 2.184174 9 N 9.332349 12.796984 15.668555 9.447759 11.156326 10 C 3.792611 2.867908 5.649727 1.404646 2.456151 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549295 2.879536 6.363942 2.397084 1.444246 13 C 4.968415 2.362206 4.123375 2.410600 2.824838 14 C 3.953277 4.165794 6.368729 2.795166 4.992177 15 C 1.744968 4.153446 7.799993 2.981793 4.283221 16 C 5.204052 1.353378 3.579548 3.718636 3.279803 17 C 6.195067 3.606892 3.604398 2.740932 3.634358 18 C 2.534874 6.238464 9.915082 4.311578 5.640475 19 C 6.511877 2.334905 2.339247 4.849052 4.315474 20 C 7.345989 4.101542 2.349503 4.125910 4.593783 21 C 5.787695 3.382645 5.782984 4.211378 1.339997 22 C 1.711771 5.983421 10.096765 5.036564 5.778987 23 C 7.455133 3.585072 1.338618 4.976660 4.853898 24 C 3.973641 7.608463 11.058027 5.102009 6.628007 25 C 6.977582 4.985282 6.169050 4.057943 2.083026 26 C 4.699343 8.692053 12.360454 6.455501 7.727482 27 C 4.960118 8.029154 10.981518 4.832944 6.760465 28 C 6.069808 9.960484 13.451356 7.375504 8.767264 29 C 6.275438 9.385689 12.190999 6.000484 7.925059 30 C 6.751813 10.277142 13.379033 7.184340 8.859967 31 C 8.175442 11.664009 14.630056 8.410182 10.109744 32 H 2.791838 2.402980 6.047861 3.294280 4.037421 33 H 3.250053 3.869026 7.398553 2.521123 2.072697 34 H 3.180957 2.292467 6.432262 3.337995 2.055081 35 H 4.379231 4.993487 6.931451 2.496355 5.172692 36 H 4.822963 3.996954 5.440097 3.071917 5.113213 37 H 3.908844 4.693890 7.047896 3.822061 5.900636 38 H 5.136252 4.527650 6.317101 0.971578 2.520601 39 H 6.388335 4.477897 4.487693 2.325495 3.902900 40 H 6.928417 2.574598 2.601859 5.816535 4.980634 41 H 8.294218 5.180873 2.587424 4.749120 5.421256 42 H 5.646083 2.967086 5.842470 4.860716 2.124471 43 H 2.444567 6.785619 11.052653 6.066225 6.574364 44 H 7.932386 5.979914 6.581471 4.657535 3.120478 45 H 4.431102 8.664125 12.603959 6.942932 7.931471 46 H 4.882450 7.410396 10.056533 3.924049 6.133792 47 H 6.770409 10.815459 14.444068 8.406127 9.655005 48 H 7.094790 9.861984 12.302553 6.169411 8.263130 6 7 8 9 10 6 N 0.000000 7 N 5.184428 0.000000 8 N 7.006233 2.252428 0.000000 9 N 7.585509 10.854608 12.937407 0.000000 10 C 3.196786 2.956981 4.400784 10.315176 0.000000 11 C 2.477391 4.453810 5.823916 10.000650 1.553921 12 C 3.553979 2.418860 3.593681 10.379777 1.543397 13 C 4.630231 3.287100 4.147053 11.736210 1.526371 14 C 2.979512 5.374658 6.881575 10.003960 2.538058 15 C 1.293832 4.921071 6.448706 8.841484 2.524844 16 C 5.498301 4.074247 4.237980 12.852557 2.558660 17 C 5.430875 3.614864 4.528151 12.092985 2.539440 18 C 1.375147 6.044687 7.792518 6.845608 4.382230 19 C 6.820985 4.963691 4.701166 14.137790 3.846536 20 C 6.765934 4.582419 4.965867 13.439150 3.828558 21 C 6.060154 2.197218 1.319437 12.415214 3.519532 22 C 2.308266 6.444873 7.889259 7.756891 4.737813 23 C 7.342249 5.152173 5.027041 14.379179 4.311112 24 C 2.445948 6.802195 8.711687 5.379324 5.490879 25 C 6.489489 1.320549 1.351569 11.998757 4.057553 26 C 3.731693 7.951977 9.769132 4.820245 6.768389 27 C 2.814967 6.670055 8.764035 4.822621 5.558843 28 C 4.861306 8.836703 10.742545 3.501494 7.865937 29 C 4.196094 7.698841 9.834139 3.503585 6.848669 30 C 5.051788 8.727594 10.776832 2.586531 7.905616 31 C 6.444748 9.874094 11.948062 1.159155 9.223323 32 H 3.318408 4.921196 5.907133 10.901385 2.133739 33 H 2.985811 2.712139 4.198051 9.403039 2.148451 34 H 3.949905 3.294604 3.911755 10.982138 2.193795 35 H 2.718785 5.308819 7.079705 9.189146 2.805567 36 H 4.010083 5.448763 6.768443 10.944723 2.747877 37 H 3.225018 6.382741 7.832258 10.058185 3.485085 38 H 3.773036 2.024603 4.126096 9.661839 1.926790 39 H 5.186648 3.566806 4.905349 11.372585 2.703402 40 H 7.562753 5.763741 5.178337 14.988837 4.705343 41 H 7.497762 5.193959 5.610012 13.831180 4.698599 42 H 6.362346 3.221417 2.146823 12.977350 3.912253 43 H 3.347241 7.273880 8.612717 7.729492 5.746100 44 H 7.221965 2.096436 2.142938 12.241849 4.891885 45 H 4.092409 8.316991 9.969975 5.620679 7.051837 46 H 2.430329 5.958852 8.113178 5.641333 4.787045 47 H 5.825671 9.765922 11.604332 3.480340 8.839159 48 H 4.823139 7.874083 10.074550 3.484222 7.183073 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061091 0.000000 15 C 1.499717 2.868250 3.845099 2.480494 0.000000 16 C 3.169419 3.064102 1.389564 3.857103 4.479934 17 C 3.532278 3.652596 1.392092 3.569409 4.868055 18 C 3.658646 4.377697 5.854532 4.257435 2.213533 19 C 4.438144 4.369269 2.442875 4.868126 5.811508 20 C 4.706364 4.807463 2.431242 4.633203 6.121753 21 C 4.792505 2.524201 3.430292 5.995363 5.368455 22 C 3.902421 4.462682 6.132464 4.768227 2.429732 23 C 5.048333 5.069749 2.784765 5.167164 6.493394 24 C 4.915482 5.510411 6.982260 5.285691 3.572124 25 C 5.581875 3.462155 4.001746 6.490156 6.151977 26 C 6.145431 6.626789 8.271414 6.570704 4.715977 27 C 5.182512 5.790732 6.990150 5.292896 4.101858 28 C 7.329474 7.762152 9.367889 7.628171 5.958465 29 C 6.539927 7.059372 8.253804 6.554693 5.483567 30 C 7.503861 7.956053 9.365229 7.625996 6.284215 31 C 8.875244 9.282603 10.661086 8.923786 7.692958 32 H 1.090878 2.809421 2.625099 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158549 2.616626 34 H 2.714771 1.085744 2.893502 4.194700 3.000975 35 H 2.150346 4.149357 3.528111 1.086882 2.712026 36 H 2.164070 4.222767 2.686952 1.088772 3.431148 37 H 2.158397 4.687332 3.998657 1.088525 2.728506 38 H 3.215817 2.421651 2.686502 3.747838 3.732102 39 H 3.706567 3.898851 2.123257 3.543505 4.880035 40 H 5.157407 5.039521 3.415613 5.663702 6.461519 41 H 5.580459 5.721823 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751059 6.230992 5.505690 43 H 4.934560 5.319883 7.125692 5.813695 3.485923 44 H 6.436925 4.441727 4.784923 7.210852 7.007909 45 H 6.334637 6.780252 8.538382 6.894999 4.845084 46 H 4.522984 5.212940 6.146692 4.512095 3.689292 47 H 8.269180 8.652937 10.348886 8.608963 6.854177 48 H 6.998263 7.509779 8.503042 6.866251 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609498 6.740383 0.000000 19 C 1.380141 2.779848 7.964405 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188414 6.811833 4.132497 4.810794 22 C 6.622641 7.216196 1.368392 7.975545 8.487753 23 C 2.358199 2.380525 8.590348 1.383465 1.382244 24 C 7.874306 7.707621 1.466548 9.219163 9.076531 25 C 4.522290 4.151351 7.325883 5.119943 4.784040 26 C 9.083256 9.060676 2.503737 10.444418 10.427687 27 C 8.064180 7.478021 2.472178 9.355042 8.845369 28 C 10.270711 10.044784 3.769000 11.622419 11.422486 29 C 9.378007 8.637902 3.748475 10.650278 9.992469 30 C 10.408304 9.860963 4.259105 11.721426 11.230593 31 C 11.749486 11.073414 5.686461 13.046667 12.431131 32 H 2.760823 3.816965 4.306998 3.974941 4.781525 33 H 4.116699 4.454787 3.602498 5.440110 5.705742 34 H 2.947726 4.203385 4.622017 4.235528 5.205808 35 H 4.576324 3.790125 4.033834 5.595118 4.953727 36 H 3.408756 2.926065 5.315647 4.184029 3.783260 37 H 4.576526 4.561203 4.305995 5.529197 5.512103 38 H 3.955213 2.860597 4.879345 5.003847 4.168838 39 H 3.341528 1.079702 6.513788 3.859481 2.144234 40 H 2.146751 3.858636 8.628166 1.078836 3.401843 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338352 4.694693 7.039754 4.004197 5.209334 43 H 7.534229 8.247869 2.209275 8.878399 9.507499 44 H 5.391308 4.667076 8.066032 5.860562 5.182448 45 H 9.207988 9.454506 2.733928 10.574683 10.798321 46 H 7.300244 6.520146 2.654667 8.544089 7.873904 47 H 11.200700 11.071980 4.642849 12.562488 12.449434 48 H 9.714102 8.718004 4.613319 10.928775 10.035628 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763740 8.794376 0.000000 24 C 7.858270 2.533827 9.730176 0.000000 25 C 2.084631 7.647166 5.213030 8.084737 0.000000 26 C 8.895724 3.024999 11.030072 1.398391 9.195953 27 C 8.066208 3.762971 9.672823 1.398285 7.950637 28 C 9.966224 4.404187 12.122377 2.416915 10.061424 29 C 9.230950 4.943143 10.896737 2.417045 8.933065 30 C 10.122896 5.206368 12.067127 2.792795 9.945985 31 C 11.372173 6.610485 13.330360 4.220170 11.050922 32 H 4.770402 4.224608 4.818680 5.677301 5.910400 33 H 3.242549 3.771756 6.090676 4.619594 3.878420 34 H 2.644512 4.386066 5.191168 5.900128 4.125571 35 H 6.310418 4.835709 5.722477 4.811622 6.487970 36 H 5.977248 5.788446 4.312060 6.337255 6.423219 37 H 6.866083 4.695521 5.916387 5.335306 7.509512 38 H 3.744329 5.583916 5.055374 5.570209 3.224893 39 H 4.676418 7.180679 3.364805 7.310546 4.233823 40 H 4.580509 8.491055 2.155722 9.946770 5.813600 41 H 5.645316 9.351511 2.135856 9.737063 5.297880 42 H 1.077179 6.805501 4.890317 8.200980 3.141137 43 H 7.495853 1.076215 9.760852 2.939878 8.430369 44 H 3.125130 8.496486 5.740737 8.696011 1.076922 45 H 9.011386 2.729069 11.279733 2.155586 9.531798 46 H 7.466076 4.019544 8.764784 2.137951 7.245756 47 H 10.812165 5.065274 13.112436 3.397100 10.965707 48 H 9.584171 5.880751 11.042305 3.397311 9.067996 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711055 2.447255 2.448156 1.427376 32 H 6.800979 6.111774 8.060190 7.485670 8.364494 33 H 5.684667 4.935996 6.782505 6.166555 6.995011 34 H 6.905724 6.393569 8.135170 7.704081 8.492411 35 H 6.155325 4.567215 7.079538 5.745913 6.908907 36 H 7.641661 6.262114 8.679879 7.488402 8.617459 37 H 6.510031 5.477848 7.585299 6.716289 7.679710 38 H 6.878396 5.241845 7.733328 6.315666 7.492562 39 H 8.691993 6.902685 9.568015 7.970197 9.251663 40 H 11.115105 10.188909 12.341820 11.511561 12.528691 41 H 11.112958 9.373992 12.033257 10.441324 11.732306 42 H 9.172756 8.566431 10.323607 9.787371 10.608177 43 H 2.918224 4.306200 4.251119 5.305747 5.287656 44 H 9.810021 8.420492 10.573017 9.292965 10.339705 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861521 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397358 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310517 3.326619 0.000000 34 H 9.860126 2.569543 1.773748 0.000000 35 H 8.144466 3.051610 4.221827 4.677299 0.000000 36 H 9.885660 2.507715 4.711262 4.520804 1.771418 37 H 8.977938 2.481678 4.887663 4.824470 1.768630 38 H 8.661159 4.021567 2.530841 3.477141 3.441563 39 H 10.395793 4.260728 4.486804 4.652133 3.443776 40 H 13.880501 4.514216 6.118361 4.702367 6.481105 41 H 12.868364 5.748893 6.554729 6.208328 5.498364 42 H 11.904314 4.686788 3.636823 2.543241 6.701896 43 H 6.621752 5.159314 4.589492 5.146996 5.893672 44 H 11.355759 6.844800 4.764697 5.173443 7.097973 45 H 4.571687 6.838866 5.867954 6.893396 6.637311 46 H 4.588433 5.533681 4.472062 5.918633 3.687564 47 H 2.665328 8.940391 7.657966 8.959230 8.104059 48 H 2.666965 8.006609 6.670188 8.255331 5.947764 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923688 4.785412 0.000000 39 H 3.030805 4.588951 2.400735 0.000000 40 H 5.012686 6.203696 5.973810 4.938234 0.000000 41 H 4.425040 6.191371 4.726534 2.496964 4.284237 42 H 6.213034 6.990949 4.555211 5.339156 4.216672 43 H 6.831249 5.669377 6.558909 8.232582 9.327593 44 H 7.099291 8.264030 3.743430 4.593946 6.582557 45 H 7.975107 6.751428 7.385532 9.197393 11.158010 46 H 5.407528 4.833957 4.361736 5.890368 9.428288 47 H 9.673632 8.510784 8.750546 10.620934 13.245287 48 H 7.710591 7.101249 6.423566 7.945994 11.846242 41 42 43 44 45 41 H 0.000000 42 H 6.129668 0.000000 43 H 10.390219 7.451988 0.000000 44 H 5.497799 4.153381 9.283132 0.000000 45 H 11.556133 9.167805 2.260213 10.223745 0.000000 46 H 8.356590 8.027338 4.769059 7.688208 4.279919 47 H 13.081578 11.124436 4.703249 11.485145 2.451353 48 H 10.378827 10.227908 6.322898 9.316835 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892399 0.0624080 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2451691896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2053372662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3044 1920. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000003505 -0.000002085 2 9 0.000000187 -0.000003786 -0.000001474 3 9 0.000000498 -0.000000408 -0.000001506 4 8 0.000000013 0.000001402 0.000000533 5 7 -0.000000607 -0.000002058 0.000003099 6 7 0.000000558 0.000000266 -0.000001237 7 7 -0.000000979 -0.000000285 0.000003859 8 7 -0.000000945 -0.000002537 0.000004939 9 7 -0.000000192 0.000005710 0.000001744 10 6 0.000000035 -0.000000390 -0.000000356 11 6 0.000000498 -0.000000692 -0.000002103 12 6 -0.000000386 -0.000001956 0.000001290 13 6 0.000000145 -0.000000347 -0.000000624 14 6 0.000000923 0.000001006 -0.000003487 15 6 0.000000474 -0.000001128 -0.000001664 16 6 0.000000155 -0.000002176 -0.000000887 17 6 0.000000133 0.000001286 -0.000000404 18 6 0.000000091 -0.000000594 -0.000001194 19 6 0.000000511 -0.000002133 -0.000001299 20 6 0.000000266 0.000001335 -0.000000671 21 6 -0.000001317 -0.000003130 0.000003362 22 6 0.000000386 -0.000002504 -0.000001553 23 6 0.000000046 -0.000000382 -0.000001557 24 6 0.000000163 0.000000740 -0.000000365 25 6 -0.000001835 -0.000000579 0.000005227 26 6 -0.000000025 0.000000031 -0.000000392 27 6 0.000000029 0.000002725 0.000000053 28 6 -0.000000023 0.000001248 0.000000498 29 6 -0.000000310 0.000003975 0.000000533 30 6 -0.000000071 0.000003319 0.000000662 31 6 0.000000049 0.000004642 0.000001234 32 1 0.000000579 -0.000002007 -0.000002785 33 1 -0.000000468 -0.000001703 0.000001723 34 1 -0.000000307 -0.000003523 0.000000617 35 1 0.000000826 0.000002383 -0.000002812 36 1 0.000001002 0.000001370 -0.000003659 37 1 0.000001269 0.000000775 -0.000004811 38 1 -0.000000486 0.000001515 0.000001861 39 1 0.000000101 0.000002650 0.000000079 40 1 0.000000300 -0.000003504 -0.000001917 41 1 0.000000230 0.000002663 -0.000000535 42 1 -0.000000829 -0.000004649 0.000002763 43 1 0.000000229 -0.000003500 -0.000001352 44 1 -0.000001525 0.000000296 0.000006226 45 1 0.000000156 -0.000001437 -0.000000837 46 1 0.000000163 0.000003223 0.000000033 47 1 0.000000033 0.000000824 0.000000238 48 1 -0.000000033 0.000005529 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000067 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.77D-11 DEPred=-8.83D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.68432793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32851 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00002 0.00002 -0.90841 D31 1.24177 0.00000 0.00000 0.00002 0.00002 1.24179 D32 -2.99095 0.00000 0.00000 0.00002 0.00002 -2.99093 D33 -2.96977 0.00000 0.00000 0.00002 0.00002 -2.96975 D34 -0.81956 0.00000 0.00000 0.00002 0.00002 -0.81955 D35 1.23090 0.00000 0.00000 0.00002 0.00002 1.23092 D36 1.18633 0.00000 0.00000 0.00002 0.00002 1.18634 D37 -2.94665 0.00000 0.00000 0.00002 0.00002 -2.94664 D38 -0.89619 0.00000 0.00000 0.00002 0.00002 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00001 0.00001 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25176 -0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00001 0.00001 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21342 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00000 0.00003 0.00003 1.85360 D64 -1.27821 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27092 0.00000 0.00000 0.00003 0.00003 -2.27088 D66 0.88049 0.00000 0.00000 0.00004 0.00004 0.88053 D67 -0.17798 0.00000 0.00000 0.00004 0.00004 -0.17794 D68 2.97343 0.00000 0.00000 0.00004 0.00004 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03723 0.00000 0.00000 0.00006 0.00006 -3.03717 D90 0.10456 0.00000 0.00000 0.00006 0.00006 0.10462 D91 0.10992 0.00000 0.00000 0.00007 0.00007 0.10998 D92 -3.03148 0.00000 0.00000 0.00007 0.00007 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00001 0.00001 -3.13774 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.523290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589741 2.604813 2 9 0 -3.553208 -0.922570 1.742785 3 9 0 -6.929474 -0.949136 -1.488805 4 8 0 -0.781924 0.296168 -1.225503 5 7 0 -2.162956 1.985910 0.796594 6 7 0 1.557648 -1.052121 0.242962 7 7 0 -1.952323 2.722390 -0.314902 8 7 0 -3.769992 3.465095 0.788684 9 7 0 8.637558 0.813716 -1.740332 10 6 0 -1.499928 -0.193393 -0.121948 11 6 0 -0.867510 -1.557394 0.270758 12 6 0 -1.362001 0.809633 1.042951 13 6 0 -2.968106 -0.399164 -0.485154 14 6 0 -0.773080 -2.484149 -0.937958 15 6 0 0.486261 -1.378417 0.890776 16 6 0 -3.928668 -0.756600 0.453167 17 6 0 -3.409646 -0.235984 -1.795245 18 6 0 2.649077 -0.943739 1.072459 19 6 0 -5.261913 -0.947322 0.151717 20 6 0 -4.738706 -0.418101 -2.151153 21 6 0 -3.256386 2.432421 1.429548 22 6 0 2.388541 -1.197902 2.391556 23 6 0 -5.642529 -0.770697 -1.166582 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940971 3.596728 -0.270625 26 6 0 5.117469 -0.564210 1.250498 27 6 0 4.009609 -0.218092 -0.859910 28 6 0 6.324763 -0.207216 0.682299 29 6 0 5.212688 0.139703 -1.438540 30 6 0 6.379296 0.147874 -0.669326 31 6 0 7.625296 0.515442 -1.260749 32 1 0 -1.527383 -1.994836 1.021244 33 1 0 -0.315919 1.101863 1.117517 34 1 0 -1.683416 0.381062 1.987334 35 1 0 -0.090132 -2.060886 -1.669903 36 1 0 -1.751065 -2.613710 -1.398591 37 1 0 -0.399898 -3.460451 -0.633891 38 1 0 -1.005505 1.237539 -1.313791 39 1 0 -2.679810 0.034306 -2.543602 40 1 0 -5.973247 -1.219409 0.915824 41 1 0 -5.075241 -0.290692 -3.168996 42 1 0 -3.627160 1.983693 2.335905 43 1 0 3.062508 -1.175399 3.230305 44 1 0 -3.059335 4.354087 -1.027037 45 1 0 5.093021 -0.845639 2.293878 46 1 0 3.100955 -0.226685 -1.443269 47 1 0 7.228189 -0.204222 1.274672 48 1 0 5.256836 0.414220 -2.482573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425478 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531206 4.239819 6.277936 0.000000 5 N 4.945547 3.359663 6.046258 2.975122 0.000000 6 N 2.557852 5.327955 8.662613 3.073738 4.835187 7 N 5.860536 4.481366 6.295251 2.843516 1.349886 8 N 7.010917 4.495431 5.886826 4.798707 2.184174 9 N 9.332348 12.796936 15.668548 9.447727 11.156215 10 C 3.792630 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549323 2.879529 6.363946 2.397085 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824840 14 C 3.953262 4.165817 6.368743 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204048 1.353377 3.579547 3.718636 3.279793 17 C 6.195071 3.606891 3.604398 2.740933 3.634374 18 C 2.534874 6.238439 9.915076 4.311584 5.640443 19 C 6.511867 2.334905 2.339246 4.849051 4.315466 20 C 7.345987 4.101543 2.349503 4.125910 4.593797 21 C 5.787708 3.382630 5.783017 4.211393 1.339997 22 C 1.711771 5.983402 10.096756 5.036587 5.778987 23 C 7.455126 3.585073 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058022 5.102003 6.627950 25 C 6.977618 4.985249 6.169036 4.057952 2.083026 26 C 4.699343 8.692031 12.360452 6.455514 7.727466 27 C 4.960116 8.029105 10.981506 4.832899 6.760340 28 C 6.069807 9.960455 13.451354 7.375507 8.767225 29 C 6.275436 9.385637 12.190988 6.000436 7.924924 30 C 6.751811 10.277100 13.379026 7.184316 8.859874 31 C 8.175440 11.663964 14.630049 8.410153 10.109640 32 H 2.791835 2.402987 6.047845 3.294279 4.037420 33 H 3.250100 3.869022 7.398555 2.521120 2.072698 34 H 3.180966 2.292462 6.432270 3.337995 2.055081 35 H 4.379217 4.993506 6.931477 2.496352 5.172694 36 H 4.822952 3.996989 5.440116 3.071902 5.113217 37 H 3.908817 4.693911 7.047903 3.822058 5.900636 38 H 5.136296 4.527640 6.317087 0.971578 2.520610 39 H 6.388344 4.477896 4.487694 2.325496 3.902923 40 H 6.928404 2.574600 2.601857 5.816535 4.980622 41 H 8.294216 5.180873 2.587425 4.749120 5.421275 42 H 5.646081 2.967090 5.842531 4.860734 2.124471 43 H 2.444569 6.785598 11.052642 6.066250 6.574367 44 H 7.932427 5.979877 6.581442 4.657541 3.120478 45 H 4.431103 8.664116 12.603959 6.942963 7.931502 46 H 4.882445 7.410337 10.056516 3.923971 6.133622 47 H 6.770411 10.815438 14.444069 8.406140 9.654991 48 H 7.094787 9.861924 12.302539 6.169343 8.262957 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006197 2.252427 0.000000 9 N 7.585508 10.854514 12.937273 0.000000 10 C 3.196770 2.956973 4.400793 10.315137 0.000000 11 C 2.477391 4.453804 5.823920 10.000649 1.553921 12 C 3.553936 2.418860 3.593681 10.379685 1.543397 13 C 4.630222 3.287081 4.147069 11.736183 1.526371 14 C 2.979525 5.374651 6.881590 10.003991 2.538059 15 C 1.293832 4.921074 6.448699 8.841483 2.524844 16 C 5.498289 4.074217 4.237978 12.852524 2.558660 17 C 5.430872 3.614856 4.528192 12.092973 2.539440 18 C 1.375147 6.044680 7.792482 6.845608 4.382221 19 C 6.820976 4.963659 4.701168 14.137765 3.846535 20 C 6.765933 4.582405 4.965910 13.439144 3.828558 21 C 6.060110 2.197217 1.319437 12.415081 3.519543 22 C 2.308266 6.444898 7.889250 7.756889 4.737819 23 C 7.342245 5.152149 5.027066 14.379167 4.311112 24 C 2.445947 6.802163 8.711624 5.379324 5.490859 25 C 6.489464 1.320550 1.351569 11.998647 4.057552 26 C 3.731690 7.951992 9.769111 4.820246 6.768386 27 C 2.814968 6.669941 8.763899 4.822622 5.558794 28 C 4.861303 8.836694 10.742497 3.501494 7.865925 29 C 4.196094 7.698715 9.833986 3.503585 6.848618 30 C 5.051787 8.727522 10.776724 2.586531 7.905584 31 C 6.444747 9.874009 11.947938 1.159155 9.223287 32 H 3.318410 4.921188 5.907133 10.901389 2.133738 33 H 2.985757 2.712149 4.198049 9.402929 2.148450 34 H 3.949853 3.294604 3.911754 10.982039 2.193795 35 H 2.718794 5.308816 7.079724 9.189172 2.805569 36 H 4.010092 5.448748 6.768464 10.944749 2.747876 37 H 3.225044 6.382735 7.832269 10.058246 3.485085 38 H 3.773033 2.024606 4.126111 9.661792 1.926788 39 H 5.186648 3.566811 4.905399 11.372579 2.703401 40 H 7.562744 5.763704 5.178327 14.988808 4.705344 41 H 7.497763 5.193952 5.610066 13.831184 4.698599 42 H 6.362295 3.221417 2.146823 12.977205 3.912271 43 H 3.347241 7.273912 8.612709 7.729489 5.746108 44 H 7.221946 2.096436 2.142938 12.241745 4.891882 45 H 4.092402 8.317057 9.970006 5.620680 7.051852 46 H 2.430333 5.958681 8.113000 5.641334 4.786974 47 H 5.825667 9.765942 11.604312 3.480340 8.839157 48 H 4.823141 7.873908 10.074352 3.484222 7.183008 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479929 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377662 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807470 2.431242 4.633205 6.121750 21 C 4.792509 2.524201 3.430315 5.995378 5.368442 22 C 3.902421 4.462679 6.132464 4.768222 2.429731 23 C 5.048331 5.069753 2.784766 5.167177 6.493390 24 C 4.915481 5.510355 6.982247 5.285705 3.572124 25 C 5.581874 3.462156 4.001739 6.490159 6.151979 26 C 6.145428 6.626768 8.271411 6.570698 4.715975 27 C 5.182513 5.790622 6.990117 5.292941 4.101858 28 C 7.329471 7.762112 9.367881 7.628173 5.958462 29 C 6.539927 7.059259 8.253769 6.554738 5.483567 30 C 7.503859 7.955973 9.365206 7.626021 6.284214 31 C 8.875243 9.282516 10.661061 8.923815 7.692957 32 H 1.090878 2.809425 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616618 34 H 2.714765 1.085744 2.893506 4.194697 3.000950 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747831 3.732118 39 H 3.706557 3.898861 2.123256 3.543491 4.880035 40 H 5.157411 5.039520 3.415613 5.663728 6.461513 41 H 5.580452 5.721832 3.413911 5.319528 6.971026 42 H 4.941639 2.860261 3.751098 6.231016 5.505671 43 H 4.934560 5.319883 7.125692 5.813689 3.485923 44 H 6.436923 4.441727 4.784908 7.210851 7.007914 45 H 6.334631 6.780269 8.538391 6.894971 4.845078 46 H 4.522985 5.212794 6.146644 4.512165 3.689292 47 H 8.269176 8.652917 10.348885 8.608955 6.854174 48 H 6.998265 7.509639 8.502996 6.866314 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402225 4.188456 6.811788 4.132512 4.810839 22 C 6.622630 7.216201 1.368392 7.975532 8.487753 23 C 2.358200 2.380525 8.590342 1.383466 1.382244 24 C 7.874286 7.707618 1.466548 9.219146 9.076530 25 C 4.522266 4.151362 7.325868 5.119916 4.784046 26 C 9.083245 9.060682 2.503737 10.444408 10.427692 27 C 8.064144 7.478002 2.472178 9.355014 8.845357 28 C 10.270695 10.044787 3.769000 11.622406 11.422490 29 C 9.377969 8.637882 3.748474 10.650248 9.992457 30 C 10.408275 9.860954 4.259104 11.721404 11.230589 31 C 11.749455 11.073404 5.686460 13.046643 12.431126 32 H 2.760818 3.816947 4.306999 3.974931 4.781506 33 H 4.116698 4.454791 3.602460 5.440109 5.705747 34 H 2.947728 4.203393 4.621967 4.235533 5.205818 35 H 4.576347 3.790138 4.033836 5.595144 4.953745 36 H 3.408786 2.926056 5.315650 4.184059 3.783259 37 H 4.576541 4.561196 4.306009 5.529212 5.512099 38 H 3.955201 2.860587 4.879357 5.003833 4.168827 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146752 3.858635 8.628151 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338385 4.694750 7.039694 4.004241 5.209400 43 H 7.534217 8.247874 2.209275 8.878384 9.507499 44 H 5.391277 4.667077 8.066027 5.860524 5.182442 45 H 9.207987 9.454520 2.733926 10.574680 10.798331 46 H 7.300198 6.520114 2.654665 8.544054 7.873883 47 H 11.200691 11.071989 4.642849 12.562479 12.449443 48 H 9.714056 8.717975 4.613319 10.928740 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780111 0.000000 23 C 4.763773 8.794369 0.000000 24 C 7.858199 2.533826 9.730169 0.000000 25 C 2.084631 7.647182 5.213018 8.084697 0.000000 26 C 8.895690 3.025000 11.030071 1.398391 9.195960 27 C 8.066072 3.762968 9.672807 1.398286 7.950515 28 C 9.966166 4.404187 12.122373 2.416914 10.061405 29 C 9.230801 4.943139 10.896720 2.417045 8.932928 30 C 10.122786 5.206366 12.067117 2.792794 9.945900 31 C 11.372050 6.610483 13.330349 4.220170 11.050823 32 H 4.770406 4.224608 4.818665 5.677303 5.910393 33 H 3.242544 3.771763 6.090678 4.619526 3.878426 34 H 2.644510 4.386041 5.191176 5.900061 4.125571 35 H 6.310434 4.835702 5.722502 4.811632 6.487979 36 H 5.977273 5.788442 4.312078 6.337266 6.423218 37 H 6.866094 4.695513 5.916394 5.335337 7.509513 38 H 3.744344 5.583952 5.055361 5.570204 3.224903 39 H 4.676464 7.180690 3.364805 7.310549 4.233850 40 H 4.580514 8.491038 2.155721 9.946751 5.813564 41 H 5.645369 9.351514 2.135856 9.737068 5.297896 42 H 1.077179 6.805461 4.890378 8.200894 3.141137 43 H 7.495833 1.076215 9.760844 2.939876 8.430390 44 H 3.125130 8.496512 5.740711 8.695980 1.076922 45 H 9.011400 2.729074 11.279735 2.155586 9.531859 46 H 7.465903 4.019538 8.764760 2.137951 7.245582 47 H 10.812132 5.065277 13.112437 3.397100 10.965719 48 H 9.583985 5.880747 11.042283 3.397311 9.067806 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111779 8.060189 7.485675 8.364497 33 H 5.684645 4.935858 6.782459 6.166414 6.994913 34 H 6.905686 6.393459 8.135116 7.703967 8.492322 35 H 6.155314 4.567260 7.079536 5.745957 6.908927 36 H 7.641654 6.262151 8.679880 7.488440 8.617479 37 H 6.510028 5.477931 7.585311 6.716374 7.679761 38 H 6.878422 5.241779 7.733338 6.315594 7.492529 39 H 8.692006 6.902670 9.568025 7.970181 9.251660 40 H 11.115091 10.188880 12.341803 11.511530 12.528666 41 H 11.112968 9.373988 12.033267 10.441321 11.732310 42 H 9.172701 8.566291 10.323529 9.787218 10.608054 43 H 2.918228 4.306194 4.251120 5.305740 5.287652 44 H 9.810042 8.420375 10.573013 9.292832 10.339629 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310411 3.326629 0.000000 34 H 9.860031 2.569546 1.773748 0.000000 35 H 8.144490 3.051610 4.221810 4.677291 0.000000 36 H 9.885684 2.507716 4.711255 4.520810 1.771418 37 H 8.977996 2.481677 4.887657 4.824465 1.768631 38 H 8.661118 4.021566 2.530849 3.477146 3.441560 39 H 10.395789 4.260708 4.486809 4.652142 3.443779 40 H 13.880474 4.514212 6.118361 4.702370 6.481135 41 H 12.868369 5.748871 6.554735 6.208339 5.498379 42 H 11.904178 4.686799 3.636813 2.543240 6.701917 43 H 6.621749 5.159314 4.589506 5.146974 5.893664 44 H 11.355666 6.844790 4.764704 5.173443 7.097980 45 H 4.571688 6.838859 5.867983 6.893392 6.637279 46 H 4.588435 5.533687 4.471878 5.918496 3.687641 47 H 2.665327 8.940390 7.657945 8.959194 8.104046 48 H 2.666965 8.006617 6.670015 8.255196 5.947828 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785408 0.000000 39 H 3.030776 4.588934 2.400730 0.000000 40 H 5.012725 6.203717 5.973796 4.938234 0.000000 41 H 4.425030 6.191362 4.726524 2.496964 4.284237 42 H 6.213075 6.990966 4.555228 5.339211 4.216706 43 H 6.831244 5.669367 6.558949 8.232594 9.327573 44 H 7.099282 8.264028 3.743436 4.593965 6.582510 45 H 7.975081 6.751387 7.385589 9.197414 11.158002 46 H 5.407586 4.834077 4.361620 5.890339 9.428253 47 H 9.673623 8.510779 8.750574 10.620950 13.245274 48 H 7.710646 7.101362 6.423459 7.945969 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.390222 7.451944 0.000000 44 H 5.497803 4.153381 9.283164 0.000000 45 H 11.556146 9.167793 2.260226 10.223822 0.000000 46 H 8.356579 8.027170 4.769050 7.688035 4.279918 47 H 13.081593 11.124378 4.703253 11.485173 2.451355 48 H 10.378820 10.227725 6.322890 9.316642 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468023073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069703850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000004 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3169 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1470 420. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003449 -0.000001986 2 9 0.000000214 -0.000003823 -0.000001185 3 9 0.000000208 -0.000000422 -0.000001678 4 8 -0.000000205 0.000001523 0.000000558 5 7 -0.000001122 -0.000001984 0.000002859 6 7 0.000000129 0.000000174 -0.000001187 7 7 -0.000000981 -0.000000180 0.000003780 8 7 -0.000001774 -0.000002708 0.000004730 9 7 -0.000000338 0.000005613 0.000001833 10 6 0.000000080 -0.000000387 0.000000012 11 6 0.000000569 -0.000000764 -0.000002183 12 6 -0.000000371 -0.000002212 0.000001109 13 6 0.000000147 -0.000000442 -0.000000475 14 6 0.000000929 0.000001179 -0.000003372 15 6 0.000000404 -0.000001010 -0.000002054 16 6 0.000000312 -0.000001979 -0.000001422 17 6 0.000000098 0.000001368 -0.000000385 18 6 0.000000477 -0.000000507 -0.000001019 19 6 -0.000000099 -0.000002186 -0.000001785 20 6 0.000000174 0.000001349 -0.000000734 21 6 -0.000000749 -0.000002995 0.000003532 22 6 0.000000161 -0.000002572 -0.000001409 23 6 0.000000736 -0.000000435 -0.000000774 24 6 0.000000027 0.000000724 -0.000000597 25 6 -0.000000903 -0.000000698 0.000005335 26 6 0.000000109 0.000000138 -0.000000427 27 6 0.000000110 0.000002616 0.000000285 28 6 0.000000024 0.000001406 -0.000000024 29 6 0.000000157 0.000003993 0.000000643 30 6 -0.000000150 0.000003249 0.000000842 31 6 -0.000000081 0.000004661 0.000001218 32 1 0.000000706 -0.000002067 -0.000002770 33 1 -0.000000494 -0.000001719 0.000001694 34 1 -0.000000262 -0.000003362 0.000000637 35 1 0.000000776 0.000002320 -0.000002789 36 1 0.000000958 0.000001335 -0.000003738 37 1 0.000001268 0.000000729 -0.000004845 38 1 -0.000000358 0.000001526 0.000001905 39 1 0.000000088 0.000002671 0.000000010 40 1 0.000000464 -0.000003511 -0.000001895 41 1 0.000000254 0.000002684 -0.000000521 42 1 -0.000000921 -0.000004776 0.000002847 43 1 0.000000201 -0.000003524 -0.000001358 44 1 -0.000001644 0.000000347 0.000006274 45 1 0.000000174 -0.000001404 -0.000000728 46 1 0.000000105 0.000003215 -0.000000064 47 1 -0.000000059 0.000000822 0.000000259 48 1 -0.000000068 0.000005476 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000066 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 5.91D-11 DEPred=-4.52D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.89993228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56460 0.43540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12733 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00001 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00001 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00001 -0.00001 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 -0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96976 D34 -0.81955 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 -0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 -0.00001 -0.00000 -0.00001 0.10963 D50 1.19063 0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00001 -0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00001 -0.93016 D53 2.21343 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 -0.00000 -0.00001 1.85359 D64 -1.27817 -0.00000 -0.00002 -0.00000 -0.00002 -1.27819 D65 -2.27088 -0.00000 -0.00002 -0.00000 -0.00002 -2.27090 D66 0.88053 -0.00000 -0.00002 -0.00000 -0.00002 0.88051 D67 -0.17794 -0.00000 -0.00002 -0.00000 -0.00002 -0.17796 D68 2.97347 -0.00000 -0.00002 -0.00000 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03717 -0.00000 -0.00003 0.00001 -0.00002 -3.03719 D90 0.10462 -0.00000 -0.00003 0.00001 -0.00002 0.10460 D91 0.10998 -0.00000 -0.00003 0.00001 -0.00002 0.10996 D92 -3.03141 -0.00000 -0.00003 0.00001 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.421544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589712 2.604817 2 9 0 -3.553216 -0.922596 1.742778 3 9 0 -6.929465 -0.949148 -1.488829 4 8 0 -0.781924 0.296190 -1.225483 5 7 0 -2.162977 1.985909 0.796612 6 7 0 1.557653 -1.052114 0.242962 7 7 0 -1.952328 2.722406 -0.314869 8 7 0 -3.770027 3.465078 0.788687 9 7 0 8.637574 0.813663 -1.740353 10 6 0 -1.499931 -0.193384 -0.121937 11 6 0 -0.867506 -1.557384 0.270761 12 6 0 -1.362018 0.809635 1.042969 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773073 -2.484132 -0.937960 15 6 0 0.486266 -1.378402 0.890778 16 6 0 -3.928670 -0.756615 0.453160 17 6 0 -3.409641 -0.235966 -1.795243 18 6 0 2.649082 -0.943726 1.072458 19 6 0 -5.261912 -0.947343 0.151701 20 6 0 -4.738699 -0.418088 -2.151160 21 6 0 -3.256424 2.432402 1.429549 22 6 0 2.388545 -1.197878 2.391557 23 6 0 -5.642523 -0.770703 -1.166597 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940984 3.596734 -0.270602 26 6 0 5.117472 -0.564181 1.250499 27 6 0 4.009623 -0.218131 -0.859925 28 6 0 6.324768 -0.207200 0.682296 29 6 0 5.212703 0.139650 -1.438559 30 6 0 6.379308 0.147849 -0.669340 31 6 0 7.625310 0.515402 -1.260767 32 1 0 -1.527374 -1.994833 1.021246 33 1 0 -0.315938 1.101871 1.117546 34 1 0 -1.683438 0.381057 1.987347 35 1 0 -0.090130 -2.060861 -1.669905 36 1 0 -1.751059 -2.613697 -1.398590 37 1 0 -0.399883 -3.460432 -0.633900 38 1 0 -1.005502 1.237563 -1.313762 39 1 0 -2.679804 0.034338 -2.543594 40 1 0 -5.973247 -1.219444 0.915802 41 1 0 -5.075230 -0.290668 -3.169002 42 1 0 -3.627213 1.983658 2.335893 43 1 0 3.062512 -1.175371 3.230306 44 1 0 -3.059340 4.354101 -1.027007 45 1 0 5.093019 -0.845576 2.293889 46 1 0 3.100972 -0.226744 -1.443289 47 1 0 7.228191 -0.204185 1.274675 48 1 0 5.256857 0.414137 -2.482600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531192 4.239820 6.277936 0.000000 5 N 4.945535 3.359672 6.046256 2.975118 0.000000 6 N 2.557852 5.327964 8.662614 3.073740 4.835204 7 N 5.860515 4.481383 6.295267 2.843516 1.349886 8 N 7.010910 4.495440 5.886809 4.798697 2.184174 9 N 9.332349 12.796959 15.668550 9.447741 11.156265 10 C 3.792621 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549311 2.879532 6.363944 2.397084 1.444246 13 C 4.968418 2.362206 4.123375 2.410600 2.824838 14 C 3.953269 4.165806 6.368736 2.795164 4.992178 15 C 1.744968 4.153441 7.799990 2.981799 4.283217 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195069 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238451 9.915079 4.311581 5.640458 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593790 21 C 5.787704 3.382634 5.782996 4.211383 1.339997 22 C 1.711771 5.983412 10.096761 5.036576 5.778988 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608447 11.058024 5.102005 6.627976 25 C 6.977602 4.985265 6.169044 4.057946 2.083026 26 C 4.699343 8.692043 12.360453 6.455509 7.727477 27 C 4.960117 8.029126 10.981510 4.832917 6.760392 28 C 6.069808 9.960470 13.451355 7.375506 8.767246 29 C 6.275437 9.385660 12.190991 6.000455 7.924981 30 C 6.751812 10.277119 13.379028 7.184326 8.859916 31 C 8.175441 11.663986 14.630051 8.410166 10.109687 32 H 2.791837 2.402985 6.047853 3.294280 4.037420 33 H 3.250079 3.869024 7.398554 2.521121 2.072697 34 H 3.180963 2.292465 6.432266 3.337995 2.055081 35 H 4.379224 4.993497 6.931464 2.496353 5.172693 36 H 4.822957 3.996972 5.440106 3.071910 5.113215 37 H 3.908829 4.693902 7.047900 3.822060 5.900636 38 H 5.136275 4.527645 6.317095 0.971578 2.520605 39 H 6.388340 4.477896 4.487694 2.325495 3.902912 40 H 6.928411 2.574598 2.601858 5.816535 4.980628 41 H 8.294217 5.180873 2.587425 4.749120 5.421266 42 H 5.646085 2.967082 5.842493 4.860722 2.124471 43 H 2.444568 6.785609 11.052648 6.066238 6.574367 44 H 7.932409 5.979896 6.581458 4.657537 3.120478 45 H 4.431102 8.664123 12.603960 6.942951 7.931496 46 H 4.882447 7.410361 10.056521 3.924001 6.133690 47 H 6.770410 10.815450 14.444069 8.406135 9.655003 48 H 7.094788 9.861949 12.302543 6.169370 8.263028 6 7 8 9 10 6 N 0.000000 7 N 5.184413 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585509 10.854553 12.937334 0.000000 10 C 3.196777 2.956978 4.400786 10.315154 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553921 12 C 3.553956 2.418860 3.593681 10.379727 1.543397 13 C 4.630226 3.287093 4.147057 11.736195 1.526371 14 C 2.979519 5.374655 6.881580 10.003977 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498295 4.074234 4.237975 12.852539 2.558660 17 C 5.430873 3.614863 4.528168 12.092978 2.539441 18 C 1.375147 6.044681 7.792500 6.845608 4.382225 19 C 6.820980 4.963678 4.701163 14.137776 3.846536 20 C 6.765933 4.582415 4.965884 13.439146 3.828558 21 C 6.060130 2.197218 1.319437 12.415143 3.519536 22 C 2.308266 6.444885 7.889257 7.756890 4.737816 23 C 7.342246 5.152164 5.027049 14.379171 4.311112 24 C 2.445947 6.802175 8.711654 5.379324 5.490868 25 C 6.489474 1.320550 1.351569 11.998694 4.057552 26 C 3.731691 7.951987 9.769127 4.820246 6.768388 27 C 2.814968 6.669985 8.763955 4.822622 5.558815 28 C 4.861304 8.836698 10.742525 3.501494 7.865932 29 C 4.196094 7.698764 9.834050 3.503585 6.848639 30 C 5.051787 8.727551 10.776774 2.586531 7.905598 31 C 6.444747 9.874044 11.947994 1.159155 9.223304 32 H 3.318409 4.921193 5.907132 10.901388 2.133739 33 H 2.985781 2.712143 4.198051 9.402980 2.148451 34 H 3.949877 3.294604 3.911755 10.982085 2.193795 35 H 2.718790 5.308818 7.079712 9.189161 2.805568 36 H 4.010088 5.448757 6.768450 10.944738 2.747876 37 H 3.225032 6.382739 7.832261 10.058219 3.485085 38 H 3.773032 2.024604 4.126101 9.661811 1.926789 39 H 5.186647 3.566812 4.905371 11.372580 2.703402 40 H 7.562748 5.763725 5.178328 14.988821 4.705344 41 H 7.497762 5.193959 5.610035 13.831181 4.698599 42 H 6.362319 3.221417 2.146823 12.977275 3.912259 43 H 3.347241 7.273896 8.612716 7.729491 5.746105 44 H 7.221953 2.096436 2.142938 12.241787 4.891884 45 H 4.092404 8.317032 9.970003 5.620680 7.051848 46 H 2.430332 5.958746 8.113070 5.641334 4.787002 47 H 5.825669 9.765936 11.604330 3.480340 8.839160 48 H 4.823140 7.873976 10.074433 3.484222 7.183034 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857113 4.479932 17 C 3.532275 3.652600 1.392092 3.569407 4.868054 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811505 20 C 4.706361 4.807467 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430300 5.995368 5.368448 22 C 3.902421 4.462681 6.132464 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510381 6.982253 5.285699 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145429 6.626781 8.271413 6.570699 4.715976 27 C 5.182513 5.790668 6.990131 5.292923 4.101858 28 C 7.329472 7.762133 9.367885 7.628171 5.958463 29 C 6.539927 7.059307 8.253783 6.554720 5.483567 30 C 7.503860 7.956009 9.365216 7.626010 6.284215 31 C 8.875243 9.282556 10.661072 8.923802 7.692957 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714768 1.085744 2.893504 4.194698 3.000963 35 H 2.150346 4.149353 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747835 3.732110 39 H 3.706561 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580455 5.721828 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751072 6.231001 5.505680 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334633 6.780268 8.538389 6.894980 4.845080 46 H 4.522985 5.212854 6.146663 4.512138 3.689292 47 H 8.269177 8.652931 10.348887 8.608957 6.854175 48 H 6.998265 7.509698 8.503014 6.866289 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188431 6.811810 4.132500 4.810812 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874295 7.707619 1.466548 9.219154 9.076530 25 C 4.522278 4.151357 7.325874 5.119930 4.784043 26 C 9.083252 9.060679 2.503737 10.444414 10.427690 27 C 8.064159 7.478009 2.472178 9.355026 8.845361 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377985 8.637889 3.748475 10.650261 9.992461 30 C 10.408288 9.860957 4.259105 11.721414 11.230589 31 C 11.749469 11.073408 5.686461 13.046654 12.431127 32 H 2.760821 3.816956 4.306999 3.974936 4.781516 33 H 4.116699 4.454789 3.602478 5.440110 5.705745 34 H 2.947727 4.203389 4.621992 4.235531 5.205813 35 H 4.576336 3.790132 4.033836 5.595131 4.953735 36 H 3.408772 2.926060 5.315649 4.184045 3.783259 37 H 4.576534 4.561199 4.306002 5.529205 5.512101 38 H 3.955208 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513790 3.859481 2.144235 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338361 4.694716 7.039725 4.004211 5.209360 43 H 7.534224 8.247872 2.209275 8.878392 9.507499 44 H 5.391293 4.667078 8.066028 5.860544 5.182447 45 H 9.207990 9.454514 2.733927 10.574683 10.798328 46 H 7.300216 6.520126 2.654666 8.544068 7.873889 47 H 11.200697 11.071985 4.642849 12.562485 12.449439 48 H 9.714075 8.717985 4.613319 10.928754 10.035615 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763752 8.794373 0.000000 24 C 7.858233 2.533826 9.730171 0.000000 25 C 2.084631 7.647175 5.213025 8.084714 0.000000 26 C 8.895712 3.025000 11.030072 1.398391 9.195960 27 C 8.066130 3.762969 9.672813 1.398286 7.950562 28 C 9.966199 4.404187 12.122375 2.416914 10.061416 29 C 9.230865 4.943141 10.896726 2.417045 8.932982 30 C 10.122838 5.206367 12.067121 2.792795 9.945936 31 C 11.372107 6.610484 13.330354 4.220170 11.050865 32 H 4.770402 4.224608 4.818672 5.677302 5.910397 33 H 3.242548 3.771761 6.090677 4.619558 3.878423 34 H 2.644511 4.386054 5.191173 5.900093 4.125571 35 H 6.310424 4.835705 5.722490 4.811628 6.487973 36 H 5.977258 5.788444 4.312069 6.337261 6.423218 37 H 6.866087 4.695517 5.916390 5.335322 7.509512 38 H 3.744335 5.583934 5.055368 5.570204 3.224897 39 H 4.676438 7.180685 3.364805 7.310547 4.233837 40 H 4.580507 8.491047 2.155722 9.946760 5.813582 41 H 5.645339 9.351512 2.135856 9.737065 5.297889 42 H 1.077179 6.805484 4.890340 8.200937 3.141137 43 H 7.495846 1.076215 9.760848 2.939877 8.430381 44 H 3.125130 8.496499 5.740726 8.695992 1.076922 45 H 9.011405 2.729072 11.279736 2.155586 9.531838 46 H 7.465973 4.019540 8.764768 2.137951 7.245648 47 H 10.812156 5.065276 13.112438 3.397100 10.965719 48 H 9.584062 5.880749 11.042290 3.397311 9.067881 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364495 33 H 5.684659 4.935917 6.782484 6.166475 6.994958 34 H 6.905707 6.393507 8.135144 7.704017 8.492364 35 H 6.155317 4.567242 7.079535 5.745939 6.908919 36 H 7.641656 6.262136 8.679878 7.488424 8.617470 37 H 6.510026 5.477897 7.585303 6.716338 7.679738 38 H 6.878410 5.241803 7.733333 6.315621 7.492541 39 H 8.692000 6.902674 9.568020 7.970186 9.251660 40 H 11.115099 10.188892 12.341812 11.511543 12.528677 41 H 11.112964 9.373988 12.033262 10.441320 11.732307 42 H 9.172735 8.566352 10.323573 9.787286 10.608113 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810035 8.420419 10.573016 9.292883 10.339659 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310460 3.326624 0.000000 34 H 9.860075 2.569545 1.773748 0.000000 35 H 8.144479 3.051610 4.221818 4.677295 0.000000 36 H 9.885674 2.507716 4.711258 4.520807 1.771418 37 H 8.977970 2.481678 4.887660 4.824468 1.768631 38 H 8.661135 4.021567 2.530843 3.477143 3.441562 39 H 10.395790 4.260718 4.486806 4.652138 3.443777 40 H 13.880486 4.514214 6.118361 4.702369 6.481120 41 H 12.868365 5.748882 6.554732 6.208334 5.498371 42 H 11.904243 4.686791 3.636820 2.543241 6.701903 43 H 6.621750 5.159314 4.589500 5.146985 5.893668 44 H 11.355704 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838861 5.867977 6.893400 6.637290 46 H 4.588434 5.533685 4.471954 5.918553 3.687611 47 H 2.665328 8.940390 7.657960 8.959215 8.104050 48 H 2.666965 8.006614 6.670088 8.255254 5.947803 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030790 4.588942 2.400734 0.000000 40 H 5.012706 6.203707 5.973803 4.938234 0.000000 41 H 4.425034 6.191366 4.726530 2.496964 4.284237 42 H 6.213050 6.990954 4.555217 5.339178 4.216681 43 H 6.831247 5.669371 6.558929 8.232588 9.327583 44 H 7.099287 8.264029 3.743432 4.593956 6.582535 45 H 7.975090 6.751400 7.385565 9.197405 11.158008 46 H 5.407564 4.834030 4.361663 5.890349 9.428267 47 H 9.673625 8.510777 8.750563 10.620943 13.245282 48 H 7.710624 7.101316 6.423500 7.945977 11.846221 41 42 43 44 45 41 H 0.000000 42 H 6.129697 0.000000 43 H 10.390221 7.451970 0.000000 44 H 5.497803 4.153381 9.283149 0.000000 45 H 11.556141 9.167812 2.260222 10.223793 0.000000 46 H 8.356581 8.027239 4.769053 7.688100 4.279919 47 H 13.081586 11.124416 4.703252 11.485164 2.451354 48 H 10.378820 10.227803 6.322893 9.316716 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461491524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063172252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2385 896. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003488 -0.000002128 2 9 0.000000187 -0.000003792 -0.000001401 3 9 0.000000333 -0.000000421 -0.000001586 4 8 -0.000000122 0.000001487 0.000000556 5 7 -0.000000789 -0.000001853 0.000002795 6 7 0.000000333 0.000000219 -0.000001261 7 7 -0.000001109 -0.000000319 0.000004017 8 7 -0.000001426 -0.000002411 0.000004929 9 7 -0.000000228 0.000005689 0.000001771 10 6 0.000000028 -0.000000371 -0.000000263 11 6 0.000000531 -0.000000707 -0.000002089 12 6 -0.000000408 -0.000001959 0.000001241 13 6 0.000000097 -0.000000407 -0.000000626 14 6 0.000000912 0.000001043 -0.000003436 15 6 0.000000374 -0.000001117 -0.000001775 16 6 0.000000358 -0.000002101 -0.000001078 17 6 0.000000167 0.000001316 -0.000000325 18 6 0.000000309 -0.000000568 -0.000000999 19 6 0.000000271 -0.000002158 -0.000001430 20 6 0.000000291 0.000001357 -0.000000724 21 6 -0.000000929 -0.000003304 0.000003479 22 6 0.000000270 -0.000002536 -0.000001493 23 6 0.000000300 -0.000000387 -0.000001319 24 6 0.000000108 0.000000735 -0.000000444 25 6 -0.000001251 -0.000000764 0.000005126 26 6 0.000000116 0.000000073 -0.000000398 27 6 0.000000108 0.000002718 0.000000070 28 6 0.000000005 0.000001331 0.000000202 29 6 -0.000000027 0.000003994 0.000000606 30 6 -0.000000080 0.000003291 0.000000728 31 6 -0.000000172 0.000004597 0.000001306 32 1 0.000000652 -0.000002015 -0.000002807 33 1 -0.000000526 -0.000001722 0.000001717 34 1 -0.000000292 -0.000003479 0.000000644 35 1 0.000000817 0.000002366 -0.000002818 36 1 0.000001002 0.000001364 -0.000003681 37 1 0.000001267 0.000000761 -0.000004830 38 1 -0.000000410 0.000001471 0.000001873 39 1 0.000000061 0.000002641 0.000000079 40 1 0.000000336 -0.000003512 -0.000001887 41 1 0.000000236 0.000002666 -0.000000518 42 1 -0.000000903 -0.000004687 0.000002845 43 1 0.000000214 -0.000003505 -0.000001365 44 1 -0.000001600 0.000000354 0.000006232 45 1 0.000000154 -0.000001427 -0.000000798 46 1 0.000000115 0.000003219 -0.000000013 47 1 -0.000000041 0.000000817 0.000000234 48 1 -0.000000061 0.000005502 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -6.50D-11 DEPred=-2.42D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.02008016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24631 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00003 0.00003 -3.03716 D90 0.10460 0.00000 0.00000 0.00003 0.00003 0.10463 D91 0.10996 0.00000 0.00000 0.00004 0.00004 0.11000 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.245875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589747 2.604814 2 9 0 -3.553208 -0.922565 1.742788 3 9 0 -6.929475 -0.949135 -1.488801 4 8 0 -0.781924 0.296163 -1.225503 5 7 0 -2.162952 1.985911 0.796589 6 7 0 1.557647 -1.052122 0.242964 7 7 0 -1.952315 2.722390 -0.314907 8 7 0 -3.769988 3.465096 0.788672 9 7 0 8.637553 0.813729 -1.740330 10 6 0 -1.499927 -0.193395 -0.121948 11 6 0 -0.867511 -1.557397 0.270761 12 6 0 -1.361999 0.809633 1.042949 13 6 0 -2.968106 -0.399165 -0.485153 14 6 0 -0.773082 -2.484154 -0.937954 15 6 0 0.486260 -1.378419 0.890778 16 6 0 -3.928668 -0.756598 0.453170 17 6 0 -3.409646 -0.235987 -1.795243 18 6 0 2.649076 -0.943741 1.072460 19 6 0 -5.261913 -0.947319 0.151720 20 6 0 -4.738707 -0.418103 -2.151151 21 6 0 -3.256383 2.432423 1.429539 22 6 0 2.388541 -1.197908 2.391557 23 6 0 -5.642529 -0.770696 -1.166579 24 6 0 3.943389 -0.573157 0.490923 25 6 0 -2.940963 3.596728 -0.270634 26 6 0 5.117470 -0.564224 1.250494 27 6 0 4.009604 -0.218076 -0.859905 28 6 0 6.324763 -0.207227 0.682295 29 6 0 5.212681 0.139723 -1.438534 30 6 0 6.379293 0.147881 -0.669325 31 6 0 7.625292 0.515452 -1.260748 32 1 0 -1.527384 -1.994837 1.021247 33 1 0 -0.315916 1.101862 1.117514 34 1 0 -1.683414 0.381065 1.987333 35 1 0 -0.090134 -2.060893 -1.669900 36 1 0 -1.751067 -2.613714 -1.398587 37 1 0 -0.399901 -3.460455 -0.633886 38 1 0 -1.005502 1.237535 -1.313793 39 1 0 -2.679810 0.034300 -2.543602 40 1 0 -5.973247 -1.219403 0.915828 41 1 0 -5.075242 -0.290697 -3.168994 42 1 0 -3.627160 1.983695 2.335895 43 1 0 3.062509 -1.175405 3.230306 44 1 0 -3.059324 4.354086 -1.027048 45 1 0 5.093026 -0.845667 2.293871 46 1 0 3.100948 -0.226658 -1.443261 47 1 0 7.228192 -0.204244 1.274665 48 1 0 5.256827 0.414254 -2.482564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945552 3.359663 6.046258 2.975121 0.000000 6 N 2.557851 5.327954 8.662612 3.073737 4.835183 7 N 5.860539 4.481368 6.295255 2.843516 1.349886 8 N 7.010923 4.495431 5.886822 4.798704 2.184174 9 N 9.332348 12.796933 15.668545 9.447723 11.156203 10 C 3.792632 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549328 2.879529 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410600 2.824840 14 C 3.953260 4.165818 6.368743 2.795160 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204049 1.353377 3.579548 3.718636 3.279794 17 C 6.195072 3.606891 3.604398 2.740932 3.634373 18 C 2.534874 6.238439 9.915076 4.311584 5.640441 19 C 6.511869 2.334905 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593797 21 C 5.787714 3.382628 5.783013 4.211390 1.339997 22 C 1.711771 5.983402 10.096757 5.036588 5.778989 23 C 7.455127 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608430 11.058021 5.102001 6.627945 25 C 6.977623 4.985251 6.169038 4.057950 2.083026 26 C 4.699343 8.692032 12.360452 6.455516 7.727468 27 C 4.960115 8.029100 10.981503 4.832892 6.760324 28 C 6.069808 9.960455 13.451354 7.375507 8.767224 29 C 6.275435 9.385632 12.190984 6.000429 7.924907 30 C 6.751811 10.277097 13.379024 7.184312 8.859864 31 C 8.175440 11.663961 14.630046 8.410149 10.109629 32 H 2.791835 2.402988 6.047845 3.294280 4.037421 33 H 3.250105 3.869022 7.398555 2.521120 2.072698 34 H 3.180971 2.292463 6.432270 3.337995 2.055081 35 H 4.379216 4.993507 6.931478 2.496351 5.172693 36 H 4.822950 3.996990 5.440116 3.071901 5.113217 37 H 3.908814 4.693912 7.047904 3.822058 5.900636 38 H 5.136299 4.527640 6.317088 0.971578 2.520608 39 H 6.388345 4.477896 4.487694 2.325495 3.902922 40 H 6.928405 2.574599 2.601857 5.816535 4.980623 41 H 8.294217 5.180873 2.587425 4.749120 5.421275 42 H 5.646088 2.967085 5.842523 4.860730 2.124471 43 H 2.444569 6.785598 11.052642 6.066252 6.574370 44 H 7.932432 5.979879 6.581446 4.657540 3.120478 45 H 4.431103 8.664119 12.603961 6.942968 7.931513 46 H 4.882444 7.410329 10.056511 3.923959 6.133598 47 H 6.770411 10.815439 14.444070 8.406141 9.654995 48 H 7.094787 9.861917 12.302534 6.169332 8.262933 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006192 2.252428 0.000000 9 N 7.585508 10.854498 12.937259 0.000000 10 C 3.196768 2.956974 4.400791 10.315133 0.000000 11 C 2.477391 4.453805 5.823919 10.000648 1.553920 12 C 3.553932 2.418860 3.593681 10.379677 1.543397 13 C 4.630220 3.287084 4.147066 11.736179 1.526371 14 C 2.979527 5.374651 6.881587 10.003993 2.538059 15 C 1.293832 4.921073 6.448698 8.841483 2.524844 16 C 5.498288 4.074220 4.237976 12.852521 2.558660 17 C 5.430871 3.614859 4.528187 12.092970 2.539440 18 C 1.375147 6.044676 7.792481 6.845608 4.382221 19 C 6.820975 4.963662 4.701165 14.137762 3.846535 20 C 6.765932 4.582409 4.965905 13.439141 3.828558 21 C 6.060107 2.197218 1.319437 12.415070 3.519541 22 C 2.308266 6.444899 7.889253 7.756889 4.737820 23 C 7.342244 5.152152 5.027062 14.379163 4.311112 24 C 2.445947 6.802155 8.711619 5.379323 5.490857 25 C 6.489459 1.320550 1.351569 11.998630 4.057552 26 C 3.731690 7.951992 9.769115 4.820246 6.768387 27 C 2.814969 6.669921 8.763881 4.822621 5.558788 28 C 4.861302 8.836690 10.742498 3.501494 7.865925 29 C 4.196095 7.698694 9.833966 3.503585 6.848612 30 C 5.051787 8.727508 10.776714 2.586531 7.905580 31 C 6.444747 9.873994 11.947925 1.159155 9.223283 32 H 3.318410 4.921189 5.907133 10.901389 2.133738 33 H 2.985753 2.712147 4.198050 9.402920 2.148450 34 H 3.949851 3.294604 3.911754 10.982032 2.193796 35 H 2.718796 5.308815 7.079721 9.189174 2.805569 36 H 4.010093 5.448749 6.768461 10.944751 2.747876 37 H 3.225047 6.382735 7.832267 10.058252 3.485085 38 H 3.773029 2.024605 4.126108 9.661783 1.926788 39 H 5.186647 3.566813 4.905394 11.372575 2.703401 40 H 7.562743 5.763708 5.178325 14.988805 4.705344 41 H 7.497762 5.193955 5.610061 13.831181 4.698599 42 H 6.362292 3.221417 2.146823 12.977196 3.912267 43 H 3.347241 7.273912 8.612713 7.729489 5.746109 44 H 7.221940 2.096436 2.142938 12.241725 4.891882 45 H 4.092401 8.317066 9.970020 5.620680 7.051856 46 H 2.430334 5.958652 8.112972 5.641334 4.786964 47 H 5.825667 9.765943 11.604318 3.480340 8.839158 48 H 4.823142 7.873879 10.074324 3.484221 7.182999 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479928 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868147 5.811502 20 C 4.706358 4.807470 2.431242 4.633205 6.121750 21 C 4.792508 2.524201 3.430312 5.995376 5.368441 22 C 3.902421 4.462680 6.132464 4.768221 2.429731 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510352 6.982245 5.285707 3.572124 25 C 5.581873 3.462156 4.001739 6.490158 6.151977 26 C 6.145427 6.626770 8.271412 6.570696 4.715974 27 C 5.182513 5.790609 6.990112 5.292947 4.101858 28 C 7.329470 7.762112 9.367881 7.628172 5.958462 29 C 6.539927 7.059246 8.253764 6.554744 5.483567 30 C 7.503859 7.955966 9.365203 7.626023 6.284214 31 C 8.875242 9.282508 10.661057 8.923817 7.692957 32 H 1.090878 2.809426 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714766 1.085744 2.893507 4.194698 3.000951 35 H 2.150346 4.149350 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747831 3.732118 39 H 3.706557 3.898860 2.123256 3.543491 4.880035 40 H 5.157411 5.039520 3.415613 5.663728 6.461513 41 H 5.580451 5.721832 3.413911 5.319527 6.971025 42 H 4.941637 2.860260 3.751092 6.231013 5.505670 43 H 4.934560 5.319885 7.125693 5.813688 3.485923 44 H 6.436923 4.441727 4.784910 7.210850 7.007912 45 H 6.334630 6.780278 8.538394 6.894966 4.845078 46 H 4.522986 5.212775 6.146636 4.512175 3.689293 47 H 8.269176 8.652920 10.348886 8.608953 6.854174 48 H 6.998266 7.509622 8.502989 6.866323 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402222 4.188451 6.811787 4.132509 4.810834 22 C 6.622631 7.216201 1.368392 7.975533 8.487754 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874285 7.707617 1.466548 9.219145 9.076529 25 C 4.522267 4.151362 7.325865 5.119918 4.784047 26 C 9.083246 9.060682 2.503737 10.444409 10.427693 27 C 8.064139 7.477998 2.472177 9.355010 8.845354 28 C 10.270695 10.044787 3.769000 11.622406 11.422489 29 C 9.377964 8.637877 3.748474 10.650244 9.992453 30 C 10.408273 9.860951 4.259104 11.721402 11.230586 31 C 11.749452 11.073400 5.686460 13.046640 12.431123 32 H 2.760818 3.816947 4.306999 3.974932 4.781506 33 H 4.116698 4.454790 3.602457 5.440109 5.705747 34 H 2.947729 4.203393 4.621966 4.235533 5.205818 35 H 4.576348 3.790138 4.033837 5.595145 4.953745 36 H 3.408787 2.926056 5.315651 4.184060 3.783259 37 H 4.576542 4.561196 4.306010 5.529213 5.512099 38 H 3.955202 2.860589 4.879355 5.003834 4.168828 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338378 4.694743 7.039694 4.004233 5.209392 43 H 7.534218 8.247875 2.209275 8.878385 9.507500 44 H 5.391279 4.667078 8.066023 5.860528 5.182444 45 H 9.207990 9.454522 2.733926 10.574682 10.798333 46 H 7.300191 6.520108 2.654665 8.544048 7.873877 47 H 11.200692 11.071989 4.642849 12.562480 12.449443 48 H 9.714049 8.717968 4.613319 10.928734 10.035604 21 22 23 24 25 21 C 0.000000 22 C 6.780114 0.000000 23 C 4.763769 8.794370 0.000000 24 C 7.858195 2.533826 9.730167 0.000000 25 C 2.084631 7.647183 5.213020 8.084689 0.000000 26 C 8.895694 3.025001 11.030071 1.398391 9.195961 27 C 8.066057 3.762967 9.672803 1.398286 7.950494 28 C 9.966167 4.404188 12.122373 2.416914 10.061403 29 C 9.230784 4.943139 10.896716 2.417045 8.932905 30 C 10.122777 5.206366 12.067114 2.792794 9.945887 31 C 11.372039 6.610483 13.330346 4.220170 11.050807 32 H 4.770406 4.224608 4.818665 5.677303 5.910394 33 H 3.242545 3.771766 6.090678 4.619522 3.878425 34 H 2.644510 4.386043 5.191177 5.900058 4.125571 35 H 6.310431 4.835702 5.722502 4.811634 6.487977 36 H 5.977271 5.788442 4.312078 6.337267 6.423217 37 H 6.866092 4.695512 5.916394 5.335339 7.509513 38 H 3.744341 5.583953 5.055362 5.570199 3.224900 39 H 4.676460 7.180691 3.364805 7.310548 4.233849 40 H 4.580511 8.491039 2.155721 9.946750 5.813567 41 H 5.645364 9.351514 2.135856 9.737067 5.297896 42 H 1.077179 6.805465 4.890369 8.200892 3.141137 43 H 7.495838 1.076215 9.760844 2.939876 8.430392 44 H 3.125130 8.496513 5.740715 8.695972 1.076922 45 H 9.011413 2.729075 11.279738 2.155586 9.531869 46 H 7.465879 4.019537 8.764754 2.137951 7.245552 47 H 10.812138 5.065278 13.112438 3.397100 10.965722 48 H 9.583961 5.880747 11.042277 3.397311 9.067774 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111780 8.060189 7.485676 8.364497 33 H 5.684647 4.935843 6.782459 6.166400 6.994905 34 H 6.905688 6.393449 8.135116 7.703956 8.492317 35 H 6.155312 4.567266 7.079534 5.745963 6.908930 36 H 7.641652 6.262156 8.679878 7.488445 8.617481 37 H 6.510025 5.477941 7.585310 6.716384 7.679766 38 H 6.878422 5.241766 7.733337 6.315580 7.492521 39 H 8.692007 6.902666 9.568025 7.970177 9.251657 40 H 11.115092 10.188876 12.341803 11.511526 12.528664 41 H 11.112969 9.373985 12.033267 10.441318 11.732308 42 H 9.172707 8.566277 10.323532 9.787204 10.608047 43 H 2.918230 4.306193 4.251122 5.305740 5.287652 44 H 9.810043 8.420353 10.573009 9.292806 10.339614 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310403 3.326629 0.000000 34 H 9.860025 2.569548 1.773748 0.000000 35 H 8.144492 3.051610 4.221809 4.677291 0.000000 36 H 9.885686 2.507716 4.711255 4.520811 1.771418 37 H 8.978001 2.481677 4.887657 4.824466 1.768631 38 H 8.661110 4.021567 2.530847 3.477145 3.441560 39 H 10.395786 4.260708 4.486809 4.652142 3.443779 40 H 13.880471 4.514212 6.118361 4.702371 6.481135 41 H 12.868366 5.748871 6.554735 6.208339 5.498379 42 H 11.904170 4.686798 3.636815 2.543240 6.701913 43 H 6.621749 5.159314 4.589509 5.146976 5.893663 44 H 11.355648 6.844791 4.764703 5.173443 7.097978 45 H 4.571688 6.838858 5.867993 6.893400 6.637274 46 H 4.588434 5.533688 4.471855 5.918481 3.687653 47 H 2.665327 8.940389 7.657949 8.959197 8.104043 48 H 2.666965 8.006618 6.669995 8.255182 5.947837 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785408 0.000000 39 H 3.030776 4.588934 2.400732 0.000000 40 H 5.012726 6.203718 5.973796 4.938234 0.000000 41 H 4.425030 6.191361 4.726525 2.496964 4.284237 42 H 6.213071 6.990964 4.555225 5.339205 4.216699 43 H 6.831244 5.669366 6.558950 8.232595 9.327573 44 H 7.099282 8.264028 3.743434 4.593965 6.582514 45 H 7.975076 6.751379 7.385595 9.197416 11.158005 46 H 5.407595 4.834094 4.361600 5.890332 9.428247 47 H 9.673620 8.510774 8.750575 10.620950 13.245275 48 H 7.710654 7.101376 6.423440 7.945961 11.846200 41 42 43 44 45 41 H 0.000000 42 H 6.129731 0.000000 43 H 10.390223 7.451950 0.000000 44 H 5.497805 4.153381 9.283166 0.000000 45 H 11.556148 9.167808 2.260230 10.223832 0.000000 46 H 8.356574 8.027149 4.769049 7.688003 4.279918 47 H 13.081593 11.124386 4.703255 11.485175 2.451355 48 H 10.378814 10.227704 6.322890 9.316607 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470250115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071930859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 485 432. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003455 -0.000001987 2 9 0.000000212 -0.000003816 -0.000001255 3 9 0.000000283 -0.000000417 -0.000001646 4 8 -0.000000170 0.000001487 0.000000545 5 7 -0.000001049 -0.000001986 0.000002883 6 7 0.000000186 0.000000190 -0.000001223 7 7 -0.000000991 -0.000000239 0.000003917 8 7 -0.000001615 -0.000002649 0.000004839 9 7 -0.000000313 0.000005623 0.000001820 10 6 0.000000073 -0.000000377 -0.000000058 11 6 0.000000539 -0.000000736 -0.000002152 12 6 -0.000000386 -0.000002112 0.000001160 13 6 0.000000121 -0.000000449 -0.000000452 14 6 0.000000927 0.000001126 -0.000003405 15 6 0.000000474 -0.000001037 -0.000001980 16 6 0.000000242 -0.000002018 -0.000001372 17 6 0.000000129 0.000001356 -0.000000372 18 6 0.000000388 -0.000000521 -0.000001043 19 6 0.000000084 -0.000002167 -0.000001683 20 6 0.000000174 0.000001343 -0.000000735 21 6 -0.000000792 -0.000003133 0.000003483 22 6 0.000000176 -0.000002577 -0.000001415 23 6 0.000000569 -0.000000437 -0.000000880 24 6 0.000000071 0.000000731 -0.000000554 25 6 -0.000001092 -0.000000647 0.000005213 26 6 0.000000104 0.000000117 -0.000000392 27 6 0.000000081 0.000002653 0.000000166 28 6 0.000000010 0.000001380 0.000000074 29 6 0.000000074 0.000003980 0.000000644 30 6 -0.000000094 0.000003273 0.000000773 31 6 -0.000000087 0.000004660 0.000001230 32 1 0.000000692 -0.000002051 -0.000002783 33 1 -0.000000497 -0.000001723 0.000001708 34 1 -0.000000267 -0.000003400 0.000000606 35 1 0.000000785 0.000002333 -0.000002789 36 1 0.000000972 0.000001344 -0.000003720 37 1 0.000001265 0.000000741 -0.000004839 38 1 -0.000000370 0.000001535 0.000001894 39 1 0.000000095 0.000002672 0.000000014 40 1 0.000000440 -0.000003507 -0.000001914 41 1 0.000000239 0.000002685 -0.000000543 42 1 -0.000000906 -0.000004712 0.000002799 43 1 0.000000220 -0.000003519 -0.000001355 44 1 -0.000001628 0.000000355 0.000006257 45 1 0.000000158 -0.000001409 -0.000000741 46 1 0.000000119 0.000003208 -0.000000030 47 1 -0.000000043 0.000000822 0.000000265 48 1 -0.000000070 0.000005479 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000043 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.50D-11 DEPred=-1.25D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.18958310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01574 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00002 -0.00002 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 0.00000 -0.00003 -0.00003 -3.03719 D90 0.10463 -0.00000 0.00000 -0.00003 -0.00003 0.10460 D91 0.11000 -0.00000 0.00000 -0.00003 -0.00003 0.10996 D92 -3.03140 -0.00000 0.00000 -0.00003 -0.00003 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.580021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589708 2.604819 2 9 0 -3.553218 -0.922600 1.742778 3 9 0 -6.929463 -0.949151 -1.488833 4 8 0 -0.781924 0.296193 -1.225479 5 7 0 -2.162980 1.985910 0.796613 6 7 0 1.557653 -1.052112 0.242963 7 7 0 -1.952323 2.722410 -0.314865 8 7 0 -3.770034 3.465075 0.788679 9 7 0 8.637574 0.813658 -1.740358 10 6 0 -1.499931 -0.193383 -0.121934 11 6 0 -0.867505 -1.557382 0.270764 12 6 0 -1.362021 0.809636 1.042973 13 6 0 -2.968106 -0.399160 -0.485151 14 6 0 -0.773073 -2.484130 -0.937957 15 6 0 0.486266 -1.378400 0.890780 16 6 0 -3.928671 -0.756618 0.453160 17 6 0 -3.409640 -0.235964 -1.795241 18 6 0 2.649083 -0.943724 1.072458 19 6 0 -5.261912 -0.947347 0.151699 20 6 0 -4.738697 -0.418087 -2.151160 21 6 0 -3.256432 2.432399 1.429543 22 6 0 2.388547 -1.197875 2.391558 23 6 0 -5.642522 -0.770705 -1.166599 24 6 0 3.943398 -0.573155 0.490917 25 6 0 -2.940982 3.596736 -0.270603 26 6 0 5.117474 -0.564184 1.250497 27 6 0 4.009623 -0.218128 -0.859925 28 6 0 6.324770 -0.207205 0.682292 29 6 0 5.212703 0.139652 -1.438560 30 6 0 6.379308 0.147846 -0.669343 31 6 0 7.625311 0.515398 -1.260771 32 1 0 -1.527372 -1.994833 1.021250 33 1 0 -0.315942 1.101872 1.117551 34 1 0 -1.683443 0.381059 1.987350 35 1 0 -0.090131 -2.060859 -1.669903 36 1 0 -1.751059 -2.613696 -1.398587 37 1 0 -0.399882 -3.460430 -0.633897 38 1 0 -1.005499 1.237567 -1.313755 39 1 0 -2.679802 0.034343 -2.543591 40 1 0 -5.973247 -1.219451 0.915799 41 1 0 -5.075227 -0.290665 -3.169002 42 1 0 -3.627228 1.983651 2.335882 43 1 0 3.062514 -1.175368 3.230307 44 1 0 -3.059333 4.354105 -1.027006 45 1 0 5.093023 -0.845581 2.293886 46 1 0 3.100971 -0.226738 -1.443288 47 1 0 7.228194 -0.204193 1.274670 48 1 0 5.256855 0.414140 -2.482600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531190 4.239820 6.277936 0.000000 5 N 4.945535 3.359676 6.046256 2.975117 0.000000 6 N 2.557851 5.327966 8.662614 3.073739 4.835206 7 N 5.860513 4.481390 6.295275 2.843516 1.349886 8 N 7.010912 4.495443 5.886802 4.798692 2.184174 9 N 9.332349 12.796962 15.668549 9.447742 11.156270 10 C 3.792621 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549311 2.879533 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824838 14 C 3.953269 4.165804 6.368734 2.795164 4.992178 15 C 1.744968 4.153442 7.799991 2.981798 4.283217 16 C 5.204053 1.353378 3.579548 3.718636 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238454 9.915080 4.311580 5.640461 19 C 6.511875 2.334905 2.339247 4.849052 4.315472 20 C 7.345989 4.101542 2.349503 4.125910 4.593788 21 C 5.787708 3.382635 5.782988 4.211379 1.339997 22 C 1.711771 5.983415 10.096763 5.036574 5.778990 23 C 7.455132 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608450 11.058024 5.102004 6.627979 25 C 6.977601 4.985272 6.169048 4.057944 2.083026 26 C 4.699343 8.692048 12.360454 6.455509 7.727483 27 C 4.960117 8.029128 10.981509 4.832916 6.760394 28 C 6.069808 9.960474 13.451355 7.375507 8.767252 29 C 6.275437 9.385662 12.190989 6.000455 7.924983 30 C 6.751812 10.277123 13.379027 7.184326 8.859920 31 C 8.175441 11.663989 14.630050 8.410166 10.109692 32 H 2.791836 2.402984 6.047855 3.294280 4.037421 33 H 3.250077 3.869025 7.398554 2.521121 2.072697 34 H 3.180967 2.292466 6.432265 3.337995 2.055081 35 H 4.379224 4.993495 6.931461 2.496353 5.172692 36 H 4.822957 3.996968 5.440104 3.071911 5.113214 37 H 3.908830 4.693900 7.047899 3.822060 5.900636 38 H 5.136271 4.527646 6.317099 0.971578 2.520602 39 H 6.388340 4.477896 4.487694 2.325495 3.902908 40 H 6.928413 2.574598 2.601859 5.816535 4.980630 41 H 8.294219 5.180873 2.587424 4.749120 5.421263 42 H 5.646092 2.967077 5.842476 4.860716 2.124471 43 H 2.444568 6.785613 11.052650 6.066237 6.574369 44 H 7.932407 5.979903 6.581467 4.657535 3.120478 45 H 4.431103 8.664128 12.603962 6.942952 7.931503 46 H 4.882447 7.410363 10.056519 3.924000 6.133690 47 H 6.770410 10.815455 14.444070 8.406136 9.655010 48 H 7.094788 9.861951 12.302540 6.169370 8.263029 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006214 2.252428 0.000000 9 N 7.585508 10.854552 12.937341 0.000000 10 C 3.196778 2.956980 4.400783 10.315156 0.000000 11 C 2.477391 4.453809 5.823915 10.000649 1.553921 12 C 3.553959 2.418860 3.593681 10.379733 1.543397 13 C 4.630226 3.287098 4.147053 11.736195 1.526371 14 C 2.979519 5.374657 6.881576 10.003976 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524843 16 C 5.498295 4.074242 4.237974 12.852541 2.558660 17 C 5.430872 3.614867 4.528158 12.092976 2.539441 18 C 1.375147 6.044679 7.792503 6.845608 4.382226 19 C 6.820981 4.963686 4.701161 14.137777 3.846536 20 C 6.765933 4.582421 4.965874 13.439144 3.828558 21 C 6.060133 2.197218 1.319437 12.415152 3.519532 22 C 2.308266 6.444882 7.889261 7.756890 4.737817 23 C 7.342246 5.152172 5.027042 14.379171 4.311112 24 C 2.445947 6.802173 8.711658 5.379324 5.490869 25 C 6.489473 1.320549 1.351569 11.998694 4.057552 26 C 3.731691 7.951986 9.769135 4.820246 6.768390 27 C 2.814968 6.669982 8.763957 4.822622 5.558816 28 C 4.861304 8.836698 10.742533 3.501494 7.865934 29 C 4.196094 7.698762 9.834053 3.503585 6.848640 30 C 5.051788 8.727549 10.776780 2.586531 7.905600 31 C 6.444747 9.874042 11.948001 1.159155 9.223305 32 H 3.318409 4.921196 5.907132 10.901387 2.133739 33 H 2.985785 2.712140 4.198052 9.402987 2.148451 34 H 3.949883 3.294604 3.911755 10.982092 2.193796 35 H 2.718790 5.308818 7.079707 9.189159 2.805568 36 H 4.010088 5.448761 6.768445 10.944736 2.747876 37 H 3.225031 6.382740 7.832258 10.058215 3.485085 38 H 3.773030 2.024603 4.126096 9.661809 1.926789 39 H 5.186647 3.566813 4.905359 11.372578 2.703402 40 H 7.562749 5.763734 5.178329 14.988822 4.705343 41 H 7.497761 5.193964 5.610022 13.831178 4.698599 42 H 6.362323 3.221417 2.146823 12.977287 3.912253 43 H 3.347241 7.273892 8.612721 7.729491 5.746105 44 H 7.221951 2.096436 2.142938 12.241784 4.891885 45 H 4.092404 8.317033 9.970014 5.620680 7.051850 46 H 2.430332 5.958742 8.113068 5.641334 4.787003 47 H 5.825668 9.765936 11.604341 3.480340 8.839162 48 H 4.823140 7.873972 10.074433 3.484222 7.183035 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857111 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868054 18 C 3.658645 4.377682 5.854529 4.257437 2.213533 19 C 4.438145 4.369269 2.442874 4.868134 5.811506 20 C 4.706361 4.807466 2.431242 4.633203 6.121752 21 C 4.792504 2.524201 3.430294 5.995364 5.368449 22 C 3.902421 4.462684 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167169 6.493392 24 C 4.915482 5.510386 6.982253 5.285698 3.572124 25 C 5.581874 3.462156 4.001744 6.490156 6.151976 26 C 6.145429 6.626787 8.271415 6.570697 4.715976 27 C 5.182513 5.790672 6.990130 5.292923 4.101858 28 C 7.329472 7.762140 9.367887 7.628169 5.958463 29 C 6.539927 7.059312 8.253783 6.554719 5.483567 30 C 7.503860 7.956015 9.365217 7.626009 6.284215 31 C 8.875243 9.282561 10.661073 8.923801 7.692957 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714770 1.085744 2.893504 4.194700 3.000966 35 H 2.150346 4.149354 3.528118 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421652 2.686500 3.747836 3.732106 39 H 3.706563 3.898855 2.123257 3.543499 4.880035 40 H 5.157408 5.039521 3.415613 5.663712 6.461517 41 H 5.580456 5.721826 3.413911 5.319529 6.971027 42 H 4.941629 2.860260 3.751061 6.230994 5.505682 43 H 4.934560 5.319886 7.125693 5.813692 3.485923 44 H 6.436925 4.441727 4.784920 7.210851 7.007909 45 H 6.334633 6.780274 8.538391 6.894978 4.845081 46 H 4.522986 5.212856 6.146662 4.512139 3.689293 47 H 8.269177 8.652937 10.348889 8.608954 6.854175 48 H 6.998265 7.509701 8.503013 6.866289 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740382 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402213 4.188421 6.811816 4.132495 4.810801 22 C 6.622638 7.216199 1.368392 7.975541 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707618 1.466548 9.219155 9.076529 25 C 4.522283 4.151356 7.325873 5.119936 4.784044 26 C 9.083254 9.060679 2.503737 10.444416 10.427690 27 C 8.064160 7.478007 2.472178 9.355026 8.845359 28 C 10.270706 10.044786 3.769000 11.622415 11.422487 29 C 9.377986 8.637887 3.748475 10.650261 9.992459 30 C 10.408290 9.860956 4.259105 11.721415 11.230588 31 C 11.749471 11.073407 5.686461 13.046655 12.431125 32 H 2.760822 3.816958 4.306998 3.974938 4.781518 33 H 4.116699 4.454788 3.602481 5.440110 5.705744 34 H 2.947727 4.203388 4.621998 4.235531 5.205812 35 H 4.576333 3.790130 4.033836 5.595128 4.953733 36 H 3.408768 2.926061 5.315649 4.184041 3.783259 37 H 4.576532 4.561200 4.306001 5.529203 5.512101 38 H 3.955210 2.860596 4.879346 5.003844 4.168837 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338350 4.694701 7.039733 4.004198 5.209343 43 H 7.534226 8.247872 2.209275 8.878395 9.507500 44 H 5.391301 4.667080 8.066025 5.860554 5.182451 45 H 9.207993 9.454515 2.733927 10.574687 10.798328 46 H 7.300216 6.520124 2.654666 8.544067 7.873887 47 H 11.200700 11.071985 4.642849 12.562487 12.449439 48 H 9.714075 8.717983 4.613319 10.928753 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780129 0.000000 23 C 4.763744 8.794374 0.000000 24 C 7.858240 2.533826 9.730171 0.000000 25 C 2.084631 7.647174 5.213029 8.084713 0.000000 26 C 8.895722 3.025000 11.030073 1.398391 9.195961 27 C 8.066134 3.762969 9.672812 1.398285 7.950560 28 C 9.966209 4.404187 12.122376 2.416914 10.061418 29 C 9.230870 4.943141 10.896725 2.417045 8.932980 30 C 10.122846 5.206367 12.067120 2.792795 9.945936 31 C 11.372116 6.610485 13.330353 4.220170 11.050865 32 H 4.770402 4.224608 4.818674 5.677301 5.910399 33 H 3.242549 3.771762 6.090677 4.619563 3.878421 34 H 2.644512 4.386059 5.191172 5.900100 4.125571 35 H 6.310419 4.835706 5.722487 4.811627 6.487971 36 H 5.977252 5.788444 4.312067 6.337260 6.423218 37 H 6.866084 4.695516 5.916390 5.335320 7.509512 38 H 3.744330 5.583930 5.055372 5.570201 3.224894 39 H 4.676427 7.180684 3.364805 7.310545 4.233833 40 H 4.580504 8.491049 2.155722 9.946761 5.813591 41 H 5.645327 9.351513 2.135856 9.737064 5.297888 42 H 1.077179 6.805494 4.890323 8.200947 3.141137 43 H 7.495853 1.076215 9.760849 2.939877 8.430380 44 H 3.125130 8.496497 5.740734 8.695989 1.076922 45 H 9.011417 2.729073 11.279737 2.155586 9.531842 46 H 7.465973 4.019540 8.764766 2.137951 7.245643 47 H 10.812169 5.065276 13.112438 3.397100 10.965722 48 H 9.584065 5.880749 11.042288 3.397311 9.067876 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111777 8.060189 7.485673 8.364495 33 H 5.684665 4.935922 6.782491 6.166481 6.994965 34 H 6.905716 6.393513 8.135152 7.704023 8.492371 35 H 6.155316 4.567242 7.079534 5.745939 6.908918 36 H 7.641654 6.262136 8.679877 7.488424 8.617469 37 H 6.510023 5.477896 7.585299 6.716337 7.679735 38 H 6.878408 5.241800 7.733331 6.315618 7.492539 39 H 8.692000 6.902673 9.568019 7.970184 9.251658 40 H 11.115101 10.188892 12.341814 11.511544 12.528679 41 H 11.112963 9.373986 12.033261 10.441318 11.732305 42 H 9.172749 8.566359 10.323588 9.787294 10.608125 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810034 8.420414 10.573015 9.292878 10.339656 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310467 3.326623 0.000000 34 H 9.860083 2.569547 1.773748 0.000000 35 H 8.144478 3.051610 4.221819 4.677297 0.000000 36 H 9.885673 2.507715 4.711259 4.520808 1.771418 37 H 8.977967 2.481678 4.887660 4.824470 1.768631 38 H 8.661133 4.021567 2.530841 3.477141 3.441562 39 H 10.395788 4.260721 4.486806 4.652137 3.443777 40 H 13.880487 4.514215 6.118361 4.702368 6.481117 41 H 12.868362 5.748885 6.554731 6.208332 5.498370 42 H 11.904256 4.686788 3.636823 2.543241 6.701897 43 H 6.621751 5.159313 4.589501 5.146991 5.893668 44 H 11.355701 6.844798 4.764698 5.173443 7.097974 45 H 4.571688 6.838861 5.867984 6.893410 6.637289 46 H 4.588434 5.533685 4.471957 5.918557 3.687612 47 H 2.665328 8.940389 7.657968 8.959224 8.104048 48 H 2.666965 8.006613 6.670092 8.255258 5.947802 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923682 4.785411 0.000000 39 H 3.030794 4.588944 2.400737 0.000000 40 H 5.012702 6.203704 5.973806 4.938234 0.000000 41 H 4.425036 6.191367 4.726534 2.496964 4.284237 42 H 6.213040 6.990949 4.555212 5.339165 4.216669 43 H 6.831247 5.669371 6.558924 8.232588 9.327586 44 H 7.099289 8.264029 3.743430 4.593954 6.582546 45 H 7.975088 6.751396 7.385563 9.197405 11.158011 46 H 5.407565 4.834030 4.361659 5.890346 9.428266 47 H 9.673623 8.510772 8.750561 10.620942 13.245285 48 H 7.710624 7.101314 6.423497 7.945974 11.846220 41 42 43 44 45 41 H 0.000000 42 H 6.129679 0.000000 43 H 10.390221 7.451982 0.000000 44 H 5.497805 4.153381 9.283146 0.000000 45 H 11.556141 9.167829 2.260223 10.223794 0.000000 46 H 8.356578 8.027242 4.769053 7.688093 4.279919 47 H 13.081585 11.124433 4.703253 11.485165 2.451354 48 H 10.378816 10.227809 6.322893 9.316709 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460815419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062496126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2853 1256. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000003502 -0.000002149 2 9 0.000000206 -0.000003795 -0.000001421 3 9 0.000000477 -0.000000411 -0.000001515 4 8 -0.000000047 0.000001425 0.000000528 5 7 -0.000000584 -0.000001880 0.000002823 6 7 0.000000464 0.000000238 -0.000001291 7 7 -0.000001091 -0.000000266 0.000004004 8 7 -0.000001120 -0.000002350 0.000004997 9 7 -0.000000169 0.000005712 0.000001738 10 6 0.000000046 -0.000000371 -0.000000381 11 6 0.000000496 -0.000000671 -0.000002079 12 6 -0.000000402 -0.000001891 0.000001315 13 6 0.000000150 -0.000000357 -0.000000683 14 6 0.000000919 0.000000990 -0.000003479 15 6 0.000000384 -0.000001151 -0.000001675 16 6 0.000000249 -0.000002166 -0.000000932 17 6 0.000000128 0.000001292 -0.000000388 18 6 0.000000177 -0.000000599 -0.000001030 19 6 0.000000447 -0.000002146 -0.000001302 20 6 0.000000321 0.000001346 -0.000000667 21 6 -0.000001214 -0.000003347 0.000003471 22 6 0.000000351 -0.000002519 -0.000001513 23 6 0.000000059 -0.000000365 -0.000001607 24 6 0.000000185 0.000000749 -0.000000357 25 6 -0.000001546 -0.000000794 0.000005093 26 6 0.000000093 0.000000050 -0.000000382 27 6 0.000000091 0.000002758 -0.000000043 28 6 -0.000000013 0.000001308 0.000000301 29 6 -0.000000096 0.000003975 0.000000615 30 6 -0.000000018 0.000003322 0.000000649 31 6 -0.000000255 0.000004563 0.000001365 32 1 0.000000595 -0.000002002 -0.000002796 33 1 -0.000000517 -0.000001711 0.000001729 34 1 -0.000000318 -0.000003547 0.000000646 35 1 0.000000831 0.000002387 -0.000002822 36 1 0.000001014 0.000001377 -0.000003653 37 1 0.000001265 0.000000777 -0.000004815 38 1 -0.000000455 0.000001493 0.000001864 39 1 0.000000063 0.000002638 0.000000116 40 1 0.000000284 -0.000003515 -0.000001891 41 1 0.000000233 0.000002664 -0.000000508 42 1 -0.000000891 -0.000004654 0.000002836 43 1 0.000000220 -0.000003494 -0.000001377 44 1 -0.000001552 0.000000329 0.000006224 45 1 0.000000141 -0.000001426 -0.000000832 46 1 0.000000125 0.000003210 0.000000016 47 1 -0.000000026 0.000000826 0.000000230 48 1 -0.000000056 0.000005505 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000046 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -3.77D-11 DEPred=-1.58D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.19790789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79569 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85361 D64 -1.27819 0.00000 0.00000 0.00003 0.00003 -1.27816 D65 -2.27090 0.00000 0.00000 0.00003 0.00003 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88054 D67 -0.17796 0.00000 0.00000 0.00003 0.00003 -0.17794 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10996 0.00000 0.00000 0.00004 0.00004 0.11000 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.336184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589757 2.604813 2 9 0 -3.553206 -0.922558 1.742790 3 9 0 -6.929478 -0.949130 -1.488794 4 8 0 -0.781924 0.296155 -1.225509 5 7 0 -2.162945 1.985911 0.796582 6 7 0 1.557645 -1.052124 0.242965 7 7 0 -1.952312 2.722386 -0.314917 8 7 0 -3.769977 3.465101 0.788668 9 7 0 8.637547 0.813746 -1.740324 10 6 0 -1.499926 -0.193399 -0.121951 11 6 0 -0.867513 -1.557400 0.270760 12 6 0 -1.361994 0.809633 1.042943 13 6 0 -2.968106 -0.399166 -0.485153 14 6 0 -0.773084 -2.484160 -0.937953 15 6 0 0.486259 -1.378424 0.890778 16 6 0 -3.928668 -0.756594 0.453172 17 6 0 -3.409647 -0.235992 -1.795243 18 6 0 2.649075 -0.943745 1.072461 19 6 0 -5.261914 -0.947313 0.151725 20 6 0 -4.738709 -0.418107 -2.151149 21 6 0 -3.256372 2.432429 1.429536 22 6 0 2.388540 -1.197916 2.391557 23 6 0 -5.642531 -0.770694 -1.166574 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940957 3.596727 -0.270643 26 6 0 5.117470 -0.564235 1.250494 27 6 0 4.009599 -0.218062 -0.859900 28 6 0 6.324762 -0.207233 0.682296 29 6 0 5.212676 0.139741 -1.438528 30 6 0 6.379289 0.147889 -0.669321 31 6 0 7.625287 0.515465 -1.260743 32 1 0 -1.527386 -1.994838 1.021248 33 1 0 -0.315910 1.101859 1.117505 34 1 0 -1.683408 0.381067 1.987329 35 1 0 -0.090135 -2.060901 -1.669899 36 1 0 -1.751070 -2.613719 -1.398586 37 1 0 -0.399906 -3.460461 -0.633883 38 1 0 -1.005501 1.237527 -1.313801 39 1 0 -2.679812 0.034291 -2.543604 40 1 0 -5.973247 -1.219393 0.915836 41 1 0 -5.075245 -0.290703 -3.168992 42 1 0 -3.627146 1.983705 2.335896 43 1 0 3.062507 -1.175415 3.230306 44 1 0 -3.059319 4.354082 -1.027059 45 1 0 5.093027 -0.845689 2.293867 46 1 0 3.100941 -0.226637 -1.443253 47 1 0 7.228193 -0.204258 1.274663 48 1 0 5.256819 0.414284 -2.482554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531213 4.239819 6.277935 0.000000 5 N 4.945557 3.359662 6.046259 2.975121 0.000000 6 N 2.557852 5.327951 8.662612 3.073736 4.835177 7 N 5.860546 4.481365 6.295252 2.843516 1.349886 8 N 7.010927 4.495430 5.886825 4.798706 2.184174 9 N 9.332348 12.796926 15.668544 9.447718 11.156187 10 C 3.792635 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549333 2.879528 6.363946 2.397085 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165820 6.368745 2.795159 4.992179 15 C 1.744967 4.153434 7.799987 2.981807 4.283212 16 C 5.204049 1.353377 3.579548 3.718635 3.279793 17 C 6.195073 3.606891 3.604398 2.740932 3.634375 18 C 2.534874 6.238435 9.915075 4.311585 5.640437 19 C 6.511868 2.334906 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593798 21 C 5.787718 3.382628 5.783017 4.211392 1.339997 22 C 1.711771 5.983399 10.096755 5.036592 5.778989 23 C 7.455126 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608426 11.058020 5.102000 6.627936 25 C 6.977629 4.985248 6.169036 4.057951 2.083026 26 C 4.699344 8.692029 12.360452 6.455517 7.727465 27 C 4.960115 8.029093 10.981501 4.832886 6.760306 28 C 6.069808 9.960451 13.451353 7.375507 8.767218 29 C 6.275435 9.385624 12.190982 6.000422 7.924887 30 C 6.751811 10.277091 13.379023 7.184309 8.859851 31 C 8.175440 11.663954 14.630045 8.410145 10.109613 32 H 2.791834 2.402989 6.047843 3.294279 4.037421 33 H 3.250113 3.869021 7.398555 2.521120 2.072698 34 H 3.180974 2.292462 6.432271 3.337995 2.055081 35 H 4.379214 4.993509 6.931482 2.496351 5.172694 36 H 4.822949 3.996994 5.440120 3.071899 5.113218 37 H 3.908809 4.693914 7.047905 3.822057 5.900636 38 H 5.136305 4.527639 6.317087 0.971578 2.520609 39 H 6.388347 4.477896 4.487694 2.325495 3.902924 40 H 6.928403 2.574600 2.601857 5.816535 4.980622 41 H 8.294217 5.180873 2.587425 4.749119 5.421276 42 H 5.646089 2.967087 5.842531 4.860733 2.124471 43 H 2.444569 6.785595 11.052641 6.066256 6.574370 44 H 7.932438 5.979876 6.581442 4.657540 3.120478 45 H 4.431104 8.664118 12.603961 6.942972 7.931517 46 H 4.882443 7.410321 10.056509 3.923948 6.133574 47 H 6.770411 10.815436 14.444070 8.406143 9.654992 48 H 7.094786 9.861908 12.302532 6.169322 8.262908 6 7 8 9 10 6 N 0.000000 7 N 5.184395 0.000000 8 N 7.006187 2.252427 0.000000 9 N 7.585507 10.854483 12.937238 0.000000 10 C 3.196766 2.956973 4.400792 10.315127 0.000000 11 C 2.477391 4.453804 5.823920 10.000648 1.553920 12 C 3.553926 2.418860 3.593682 10.379664 1.543397 13 C 4.630219 3.287081 4.147068 11.736175 1.526371 14 C 2.979529 5.374650 6.881590 10.003998 2.538059 15 C 1.293832 4.921074 6.448697 8.841482 2.524844 16 C 5.498286 4.074217 4.237977 12.852516 2.558660 17 C 5.430871 3.614857 4.528192 12.092968 2.539440 18 C 1.375147 6.044674 7.792476 6.845607 4.382219 19 C 6.820974 4.963659 4.701167 14.137758 3.846535 20 C 6.765932 4.582407 4.965910 13.439140 3.828558 21 C 6.060101 2.197217 1.319437 12.415050 3.519543 22 C 2.308266 6.444902 7.889252 7.756888 4.737821 23 C 7.342244 5.152149 5.027065 14.379161 4.311112 24 C 2.445947 6.802149 8.711610 5.379323 5.490855 25 C 6.489455 1.320549 1.351569 11.998612 4.057552 26 C 3.731689 7.951993 9.769111 4.820246 6.768386 27 C 2.814969 6.669904 8.763861 4.822621 5.558781 28 C 4.861302 8.836688 10.742490 3.501494 7.865923 29 C 4.196095 7.698675 9.833944 3.503585 6.848604 30 C 5.051786 8.727497 10.776697 2.586531 7.905575 31 C 6.444746 9.873980 11.947906 1.159155 9.223278 32 H 3.318411 4.921188 5.907134 10.901389 2.133738 33 H 2.985745 2.712149 4.198049 9.402904 2.148450 34 H 3.949844 3.294604 3.911754 10.982018 2.193796 35 H 2.718797 5.308815 7.079723 9.189178 2.805570 36 H 4.010095 5.448747 6.768464 10.944755 2.747875 37 H 3.225051 6.382734 7.832269 10.058261 3.485085 38 H 3.773028 2.024605 4.126110 9.661775 1.926788 39 H 5.186647 3.566813 4.905400 11.372574 2.703401 40 H 7.562742 5.763705 5.178325 14.988801 4.705344 41 H 7.497762 5.193954 5.610067 13.831181 4.698599 42 H 6.362286 3.221417 2.146823 12.977176 3.912270 43 H 3.347241 7.273917 8.612713 7.729489 5.746110 44 H 7.221937 2.096436 2.142938 12.241708 4.891882 45 H 4.092401 8.317074 9.970023 5.620681 7.051857 46 H 2.430334 5.958628 8.112947 5.641334 4.786954 47 H 5.825666 9.765944 11.604314 3.480340 8.839158 48 H 4.823142 7.873853 10.074295 3.484221 7.182989 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845097 2.480494 0.000000 16 C 3.169422 3.064100 1.389564 3.857126 4.479928 17 C 3.532271 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377656 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868150 5.811501 20 C 4.706357 4.807471 2.431242 4.633206 6.121750 21 C 4.792509 2.524201 3.430315 5.995378 5.368440 22 C 3.902421 4.462680 6.132464 4.768221 2.429731 23 C 5.048330 5.069753 2.784766 5.167180 6.493389 24 C 4.915481 5.510344 6.982243 5.285709 3.572124 25 C 5.581873 3.462156 4.001739 6.490158 6.151978 26 C 6.145427 6.626767 8.271411 6.570695 4.715974 27 C 5.182513 5.790594 6.990107 5.292953 4.101858 28 C 7.329470 7.762106 9.367879 7.628173 5.958462 29 C 6.539927 7.059230 8.253758 6.554750 5.483567 30 C 7.503859 7.955954 9.365200 7.626027 6.284214 31 C 8.875242 9.282495 10.661054 8.923821 7.692956 32 H 1.090878 2.809427 2.625087 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714765 1.085744 2.893507 4.194698 3.000948 35 H 2.150346 4.149350 3.528130 1.086882 2.712023 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747830 3.732120 39 H 3.706556 3.898861 2.123256 3.543490 4.880036 40 H 5.157411 5.039519 3.415613 5.663732 6.461512 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941639 2.860260 3.751097 6.231017 5.505668 43 H 4.934560 5.319886 7.125693 5.813687 3.485923 44 H 6.436922 4.441727 4.784908 7.210850 7.007913 45 H 6.334629 6.780280 8.538396 6.894962 4.845078 46 H 4.522986 5.212755 6.146630 4.512185 3.689293 47 H 8.269175 8.652917 10.348886 8.608952 6.854174 48 H 6.998266 7.509602 8.502982 6.866331 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402225 4.188456 6.811781 4.132512 4.810840 22 C 6.622629 7.216202 1.368392 7.975531 8.487754 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874282 7.707616 1.466548 9.219143 9.076529 25 C 4.522266 4.151363 7.325862 5.119916 4.784047 26 C 9.083244 9.060683 2.503737 10.444407 10.427694 27 C 8.064134 7.477995 2.472177 9.355007 8.845352 28 C 10.270692 10.044787 3.768999 11.622404 11.422490 29 C 9.377959 8.637874 3.748474 10.650240 9.992452 30 C 10.408268 9.860950 4.259104 11.721398 11.230585 31 C 11.749447 11.073399 5.686460 13.046637 12.431122 32 H 2.760817 3.816945 4.306999 3.974931 4.781504 33 H 4.116698 4.454791 3.602452 5.440109 5.705747 34 H 2.947729 4.203394 4.621960 4.235533 5.205819 35 H 4.576351 3.790141 4.033837 5.595149 4.953748 36 H 3.408791 2.926055 5.315652 4.184065 3.783260 37 H 4.576543 4.561195 4.306013 5.529215 5.512099 38 H 3.955201 2.860588 4.879356 5.003832 4.168827 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858635 8.628148 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338384 4.694750 7.039686 4.004240 5.209400 43 H 7.534216 8.247875 2.209274 8.878383 9.507500 44 H 5.391276 4.667078 8.066022 5.860524 5.182443 45 H 9.207990 9.454524 2.733926 10.574682 10.798335 46 H 7.300184 6.520103 2.654665 8.544043 7.873875 47 H 11.200690 11.071990 4.642849 12.562479 12.449444 48 H 9.714042 8.717964 4.613319 10.928729 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763773 8.794369 0.000000 24 C 7.858184 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213018 8.084683 0.000000 26 C 8.895689 3.025002 11.030071 1.398391 9.195960 27 C 8.066037 3.762967 9.672801 1.398286 7.950476 28 C 9.966158 4.404188 12.122372 2.416914 10.061398 29 C 9.230763 4.943139 10.896714 2.417045 8.932884 30 C 10.122761 5.206366 12.067113 2.792794 9.945873 31 C 11.372021 6.610483 13.330344 4.220169 11.050791 32 H 4.770407 4.224608 4.818663 5.677303 5.910394 33 H 3.242544 3.771767 6.090678 4.619512 3.878426 34 H 2.644510 4.386040 5.191177 5.900049 4.125570 35 H 6.310434 4.835700 5.722506 4.811635 6.487978 36 H 5.977274 5.788441 4.312081 6.337268 6.423217 37 H 6.866094 4.695511 5.916395 5.335345 7.509513 38 H 3.744343 5.583957 5.055361 5.570198 3.224901 39 H 4.676465 7.180693 3.364805 7.310548 4.233852 40 H 4.580513 8.491036 2.155721 9.946747 5.813564 41 H 5.645370 9.351515 2.135856 9.737068 5.297898 42 H 1.077179 6.805461 4.890377 8.200880 3.141137 43 H 7.495835 1.076215 9.760843 2.939876 8.430395 44 H 3.125130 8.496516 5.740712 8.695967 1.076922 45 H 9.011415 2.729076 11.279738 2.155586 9.531876 46 H 7.465854 4.019536 8.764751 2.137951 7.245526 47 H 10.812132 5.065278 13.112438 3.397099 10.965721 48 H 9.583934 5.880746 11.042274 3.397311 9.067746 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111780 8.060189 7.485677 8.364497 33 H 5.684644 4.935824 6.782452 6.166380 6.994891 34 H 6.905683 6.393434 8.135108 7.703941 8.492305 35 H 6.155310 4.567272 7.079534 5.745969 6.908933 36 H 7.641652 6.262161 8.679879 7.488450 8.617484 37 H 6.510026 5.477953 7.585313 6.716396 7.679774 38 H 6.878425 5.241756 7.733337 6.315569 7.492516 39 H 8.692009 6.902664 9.568026 7.970174 9.251657 40 H 11.115090 10.188872 12.341800 11.511522 12.528660 41 H 11.112970 9.373985 12.033268 10.441317 11.732309 42 H 9.172699 8.566258 10.323521 9.787182 10.608030 43 H 2.918230 4.306192 4.251122 5.305739 5.287652 44 H 9.810044 8.420335 10.573006 9.292786 10.339601 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310388 3.326630 0.000000 34 H 9.860012 2.569549 1.773748 0.000000 35 H 8.144495 3.051610 4.221807 4.677291 0.000000 36 H 9.885690 2.507717 4.711254 4.520812 1.771418 37 H 8.978010 2.481677 4.887656 4.824466 1.768631 38 H 8.661103 4.021567 2.530848 3.477146 3.441559 39 H 10.395785 4.260706 4.486809 4.652143 3.443780 40 H 13.880467 4.514211 6.118361 4.702371 6.481139 41 H 12.868366 5.748868 6.554735 6.208340 5.498383 42 H 11.904150 4.686801 3.636813 2.543239 6.701917 43 H 6.621748 5.159314 4.589511 5.146974 5.893662 44 H 11.355633 6.844791 4.764704 5.173443 7.097979 45 H 4.571688 6.838857 5.867996 6.893400 6.637269 46 H 4.588434 5.533689 4.471830 5.918462 3.687663 47 H 2.665327 8.940389 7.657946 8.959192 8.104041 48 H 2.666965 8.006618 6.669971 8.255163 5.947845 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785408 0.000000 39 H 3.030772 4.588932 2.400731 0.000000 40 H 5.012731 6.203720 5.973795 4.938234 0.000000 41 H 4.425029 6.191361 4.726524 2.496964 4.284237 42 H 6.213077 6.990967 4.555227 5.339211 4.216705 43 H 6.831243 5.669365 6.558955 8.232598 9.327570 44 H 7.099281 8.264027 3.743435 4.593967 6.582510 45 H 7.975073 6.751375 7.385601 9.197419 11.158003 46 H 5.407602 4.834111 4.361583 5.890328 9.428242 47 H 9.673619 8.510775 8.750578 10.620953 13.245273 48 H 7.710661 7.101392 6.423424 7.945958 11.846195 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.390224 7.451944 0.000000 44 H 5.497805 4.153381 9.283170 0.000000 45 H 11.556150 9.167806 2.260232 10.223841 0.000000 46 H 8.356573 8.027125 4.769048 7.687978 4.279918 47 H 13.081595 11.124378 4.703256 11.485177 2.451355 48 H 10.378813 10.227678 6.322889 9.316579 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472165527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073846287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003413 -0.000001987 2 9 0.000000207 -0.000003821 -0.000001274 3 9 0.000000256 -0.000000419 -0.000001662 4 8 -0.000000155 0.000001532 0.000000542 5 7 -0.000001119 -0.000002032 0.000002923 6 7 0.000000140 0.000000209 -0.000001214 7 7 -0.000000959 -0.000000267 0.000003906 8 7 -0.000001656 -0.000002722 0.000004800 9 7 -0.000000333 0.000005614 0.000001832 10 6 0.000000050 -0.000000378 0.000000006 11 6 0.000000554 -0.000000753 -0.000002156 12 6 -0.000000381 -0.000002126 0.000001151 13 6 0.000000090 -0.000000463 -0.000000417 14 6 0.000000924 0.000001137 -0.000003408 15 6 0.000000474 -0.000001037 -0.000001997 16 6 0.000000222 -0.000001988 -0.000001407 17 6 0.000000147 0.000001357 -0.000000352 18 6 0.000000388 -0.000000516 -0.000001053 19 6 0.000000078 -0.000002167 -0.000001720 20 6 0.000000140 0.000001340 -0.000000746 21 6 -0.000000725 -0.000003123 0.000003481 22 6 0.000000170 -0.000002603 -0.000001377 23 6 0.000000627 -0.000000452 -0.000000780 24 6 0.000000069 0.000000728 -0.000000586 25 6 -0.000001071 -0.000000571 0.000005239 26 6 0.000000130 0.000000135 -0.000000392 27 6 0.000000092 0.000002645 0.000000169 28 6 0.000000007 0.000001389 0.000000042 29 6 0.000000100 0.000003979 0.000000664 30 6 -0.000000095 0.000003276 0.000000781 31 6 -0.000000086 0.000004658 0.000001220 32 1 0.000000702 -0.000002059 -0.000002774 33 1 -0.000000483 -0.000001730 0.000001705 34 1 -0.000000253 -0.000003375 0.000000573 35 1 0.000000776 0.000002326 -0.000002784 36 1 0.000000967 0.000001337 -0.000003731 37 1 0.000001264 0.000000739 -0.000004842 38 1 -0.000000367 0.000001531 0.000001899 39 1 0.000000106 0.000002683 -0.000000003 40 1 0.000000462 -0.000003505 -0.000001925 41 1 0.000000233 0.000002690 -0.000000559 42 1 -0.000000907 -0.000004720 0.000002779 43 1 0.000000224 -0.000003525 -0.000001355 44 1 -0.000001633 0.000000365 0.000006251 45 1 0.000000160 -0.000001411 -0.000000726 46 1 0.000000116 0.000003208 -0.000000035 47 1 -0.000000048 0.000000823 0.000000266 48 1 -0.000000071 0.000005473 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000057 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.14D-11 DEPred=-2.34D-11 R=-9.15D-01 Trust test=-9.15D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.09290191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.74178. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87249 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 0.00000 -0.00001 3.12705 D13 1.96350 -0.00000 -0.00002 -0.00000 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00002 -0.00000 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00002 -0.00000 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96976 D34 -0.81954 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23091 D36 1.18635 -0.00000 -0.00001 0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00001 0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10964 0.00000 -0.00001 -0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 -0.00000 -0.00001 -0.93016 D53 2.21344 -0.00000 -0.00001 0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00002 0.00000 -0.00002 1.85359 D64 -1.27816 -0.00000 -0.00002 0.00000 -0.00002 -1.27818 D65 -2.27087 -0.00000 -0.00002 0.00000 -0.00002 -2.27089 D66 0.88054 -0.00000 -0.00002 0.00000 -0.00002 0.88052 D67 -0.17794 -0.00000 -0.00002 0.00000 -0.00002 -0.17795 D68 2.97347 -0.00000 -0.00002 0.00000 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 -0.00003 -0.00000 -0.00003 -3.03719 D90 0.10464 -0.00000 -0.00003 -0.00000 -0.00003 0.10461 D91 0.11000 -0.00000 -0.00003 -0.00000 -0.00004 0.10997 D92 -3.03139 -0.00000 -0.00003 -0.00000 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.637214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589724 2.604816 2 9 0 -3.553214 -0.922589 1.742782 3 9 0 -6.929468 -0.949145 -1.488821 4 8 0 -0.781925 0.296182 -1.225488 5 7 0 -2.162969 1.985911 0.796605 6 7 0 1.557651 -1.052116 0.242963 7 7 0 -1.952318 2.722404 -0.314879 8 7 0 -3.770016 3.465083 0.788676 9 7 0 8.637566 0.813686 -1.740347 10 6 0 -1.499930 -0.193387 -0.121939 11 6 0 -0.867508 -1.557388 0.270762 12 6 0 -1.362013 0.809635 1.042964 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484138 -0.937957 15 6 0 0.486264 -1.378407 0.890778 16 6 0 -3.928670 -0.756611 0.453164 17 6 0 -3.409643 -0.235972 -1.795242 18 6 0 2.649081 -0.943732 1.072458 19 6 0 -5.261913 -0.947338 0.151707 20 6 0 -4.738701 -0.418092 -2.151156 21 6 0 -3.256415 2.432408 1.429541 22 6 0 2.388545 -1.197890 2.391557 23 6 0 -5.642525 -0.770702 -1.166591 24 6 0 3.943395 -0.573156 0.490918 25 6 0 -2.940973 3.596734 -0.270614 26 6 0 5.117472 -0.564194 1.250497 27 6 0 4.009617 -0.218115 -0.859919 28 6 0 6.324766 -0.207208 0.682295 29 6 0 5.212696 0.139673 -1.438552 30 6 0 6.379303 0.147859 -0.669336 31 6 0 7.625304 0.515419 -1.260762 32 1 0 -1.527376 -1.994835 1.021248 33 1 0 -0.315933 1.101868 1.117538 34 1 0 -1.683433 0.381061 1.987345 35 1 0 -0.090133 -2.060869 -1.669903 36 1 0 -1.751062 -2.613702 -1.398587 37 1 0 -0.399888 -3.460438 -0.633895 38 1 0 -1.005499 1.237556 -1.313767 39 1 0 -2.679806 0.034329 -2.543595 40 1 0 -5.973247 -1.219435 0.915811 41 1 0 -5.075234 -0.290675 -3.168998 42 1 0 -3.627205 1.983667 2.335886 43 1 0 3.062513 -1.175386 3.230306 44 1 0 -3.059327 4.354099 -1.027021 45 1 0 5.093022 -0.845603 2.293883 46 1 0 3.100965 -0.226719 -1.443281 47 1 0 7.228191 -0.204202 1.274671 48 1 0 5.256847 0.414173 -2.482589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531197 4.239820 6.277935 0.000000 5 N 4.945543 3.359673 6.046258 2.975118 0.000000 6 N 2.557851 5.327962 8.662613 3.073739 4.835198 7 N 5.860523 4.481385 6.295271 2.843516 1.349886 8 N 7.010918 4.495441 5.886810 4.798696 2.184174 9 N 9.332348 12.796951 15.668548 9.447735 11.156245 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549318 2.879532 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824840 14 C 3.953266 4.165809 6.368737 2.795162 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204051 1.353378 3.579548 3.718636 3.279799 17 C 6.195071 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238449 9.915079 4.311582 5.640454 19 C 6.511873 2.334905 2.339247 4.849052 4.315472 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787712 3.382634 5.782997 4.211382 1.339997 22 C 1.711771 5.983410 10.096761 5.036580 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608443 11.058023 5.102004 6.627967 25 C 6.977610 4.985267 6.169047 4.057945 2.083026 26 C 4.699343 8.692041 12.360453 6.455511 7.727475 27 C 4.960116 8.029119 10.981508 4.832910 6.760372 28 C 6.069808 9.960467 13.451355 7.375506 8.767239 29 C 6.275436 9.385652 12.190989 6.000448 7.924958 30 C 6.751811 10.277113 13.379027 7.184322 8.859900 31 C 8.175441 11.663979 14.630050 8.410161 10.109668 32 H 2.791835 2.402986 6.047852 3.294280 4.037422 33 H 3.250088 3.869024 7.398555 2.521121 2.072697 34 H 3.180970 2.292465 6.432267 3.337996 2.055081 35 H 4.379222 4.993499 6.931466 2.496351 5.172692 36 H 4.822954 3.996976 5.440108 3.071908 5.113216 37 H 3.908823 4.693904 7.047901 3.822058 5.900636 38 H 5.136280 4.527645 6.317097 0.971578 2.520604 39 H 6.388342 4.477896 4.487694 2.325495 3.902913 40 H 6.928410 2.574599 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749119 5.421267 42 H 5.646093 2.967081 5.842492 4.860721 2.124471 43 H 2.444568 6.785608 11.052648 6.066243 6.574371 44 H 7.932417 5.979897 6.581463 4.657536 3.120478 45 H 4.431103 8.664123 12.603961 6.942956 7.931501 46 H 4.882446 7.410353 10.056518 3.923989 6.133662 47 H 6.770410 10.815448 14.444070 8.406137 9.655000 48 H 7.094788 9.861940 12.302540 6.169359 8.262998 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006206 2.252428 0.000000 9 N 7.585508 10.854530 12.937309 0.000000 10 C 3.196775 2.956978 4.400786 10.315148 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553921 12 C 3.553950 2.418860 3.593681 10.379713 1.543397 13 C 4.630224 3.287095 4.147058 11.736190 1.526371 14 C 2.979522 5.374655 6.881580 10.003983 2.538058 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498293 4.074237 4.237976 12.852534 2.558660 17 C 5.430872 3.614866 4.528168 12.092975 2.539440 18 C 1.375147 6.044678 7.792496 6.845608 4.382225 19 C 6.820979 4.963680 4.701164 14.137772 3.846536 20 C 6.765933 4.582419 4.965885 13.439144 3.828558 21 C 6.060124 2.197218 1.319437 12.415121 3.519535 22 C 2.308266 6.444889 7.889260 7.756889 4.737819 23 C 7.342246 5.152167 5.027050 14.379169 4.311112 24 C 2.445947 6.802166 8.711644 5.379324 5.490865 25 C 6.489467 1.320549 1.351569 11.998669 4.057552 26 C 3.731691 7.951984 9.769125 4.820246 6.768389 27 C 2.814968 6.669962 8.763933 4.822621 5.558808 28 C 4.861303 8.836691 10.742517 3.501494 7.865930 29 C 4.196094 7.698739 9.834024 3.503585 6.848631 30 C 5.051787 8.727533 10.776755 2.586531 7.905593 31 C 6.444747 9.874023 11.947972 1.159155 9.223298 32 H 3.318409 4.921194 5.907134 10.901388 2.133739 33 H 2.985773 2.712142 4.198051 9.402962 2.148450 34 H 3.949872 3.294604 3.911755 10.982071 2.193796 35 H 2.718793 5.308816 7.079710 9.189166 2.805568 36 H 4.010090 5.448757 6.768451 10.944743 2.747876 37 H 3.225036 6.382739 7.832262 10.058228 3.485085 38 H 3.773029 2.024603 4.126100 9.661799 1.926789 39 H 5.186647 3.566814 4.905370 11.372578 2.703401 40 H 7.562747 5.763728 5.178330 14.988816 4.705344 41 H 7.497762 5.193962 5.610035 13.831180 4.698599 42 H 6.362313 3.221417 2.146823 12.977255 3.912258 43 H 3.347241 7.273901 8.612721 7.729490 5.746107 44 H 7.221946 2.096436 2.142938 12.241760 4.891884 45 H 4.092404 8.317039 9.970011 5.620680 7.051851 46 H 2.430333 5.958715 8.113040 5.641334 4.786992 47 H 5.825668 9.765933 11.604328 3.480340 8.839160 48 H 4.823141 7.873942 10.074397 3.484222 7.183024 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532274 3.652601 1.392092 3.569407 4.868054 18 C 3.658645 4.377675 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868139 5.811505 20 C 4.706360 4.807467 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430300 5.995368 5.368447 22 C 3.902421 4.462684 6.132465 4.768223 2.429731 23 C 5.048331 5.069752 2.784765 5.167172 6.493391 24 C 4.915482 5.510374 6.982251 5.285701 3.572124 25 C 5.581874 3.462156 4.001743 6.490156 6.151977 26 C 6.145428 6.626779 8.271413 6.570698 4.715975 27 C 5.182513 5.790652 6.990125 5.292930 4.101858 28 C 7.329471 7.762128 9.367884 7.628171 5.958463 29 C 6.539927 7.059290 8.253777 6.554727 5.483567 30 C 7.503860 7.955997 9.365213 7.626014 6.284214 31 C 8.875243 9.282542 10.661068 8.923807 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616621 34 H 2.714769 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149352 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747834 3.732110 39 H 3.706561 3.898857 2.123256 3.543496 4.880035 40 H 5.157409 5.039521 3.415613 5.663718 6.461515 41 H 5.580455 5.721828 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751071 6.231001 5.505679 43 H 4.934560 5.319887 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784918 7.210850 7.007910 45 H 6.334632 6.780272 8.538391 6.894976 4.845080 46 H 4.522986 5.212832 6.146655 4.512149 3.689292 47 H 8.269177 8.652929 10.348887 8.608956 6.854175 48 H 6.998265 7.509675 8.503006 6.866299 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188430 6.811806 4.132501 4.810812 22 C 6.622636 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707618 1.466548 9.219152 9.076530 25 C 4.522280 4.151358 7.325870 5.119932 4.784046 26 C 9.083251 9.060681 2.503737 10.444413 10.427691 27 C 8.064154 7.478006 2.472178 9.355022 8.845359 28 C 10.270701 10.044786 3.769000 11.622412 11.422488 29 C 9.377979 8.637885 3.748474 10.650256 9.992458 30 C 10.408284 9.860955 4.259105 11.721411 11.230588 31 C 11.749464 11.073405 5.686460 13.046650 12.431125 32 H 2.760820 3.816954 4.306998 3.974936 4.781514 33 H 4.116699 4.454789 3.602473 5.440110 5.705745 34 H 2.947728 4.203390 4.621987 4.235532 5.205814 35 H 4.576338 3.790132 4.033837 5.595134 4.953737 36 H 3.408774 2.926060 5.315650 4.184048 3.783259 37 H 4.576536 4.561199 4.306004 5.529207 5.512101 38 H 3.955208 2.860595 4.879349 5.003842 4.168835 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338360 4.694714 7.039721 4.004210 5.209358 43 H 7.534223 8.247873 2.209275 8.878391 9.507500 44 H 5.391296 4.667080 8.066024 5.860548 5.182450 45 H 9.207991 9.454517 2.733927 10.574684 10.798330 46 H 7.300209 6.520120 2.654666 8.544062 7.873886 47 H 11.200696 11.071987 4.642849 12.562484 12.449440 48 H 9.714067 8.717980 4.613319 10.928748 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763752 8.794373 0.000000 24 C 7.858224 2.533826 9.730171 0.000000 25 C 2.084631 7.647178 5.213028 8.084704 0.000000 26 C 8.895710 3.025000 11.030072 1.398391 9.195957 27 C 8.066110 3.762968 9.672810 1.398286 7.950539 28 C 9.966192 4.404187 12.122375 2.416914 10.061408 29 C 9.230841 4.943140 10.896723 2.417045 8.932955 30 C 10.122821 5.206366 12.067119 2.792795 9.945917 31 C 11.372088 6.610484 13.330351 4.220170 11.050842 32 H 4.770404 4.224607 4.818671 5.677302 5.910398 33 H 3.242548 3.771765 6.090677 4.619548 3.878423 34 H 2.644511 4.386055 5.191173 5.900086 4.125571 35 H 6.310423 4.835705 5.722491 4.811631 6.487972 36 H 5.977259 5.788443 4.312071 6.337263 6.423218 37 H 6.866087 4.695513 5.916392 5.335326 7.509512 38 H 3.744333 5.583938 5.055370 5.570199 3.224895 39 H 4.676437 7.180687 3.364805 7.310547 4.233838 40 H 4.580508 8.491046 2.155722 9.946758 5.813585 41 H 5.645338 9.351514 2.135856 9.737066 5.297891 42 H 1.077179 6.805486 4.890338 8.200928 3.141137 43 H 7.495851 1.076215 9.760848 2.939877 8.430386 44 H 3.125130 8.496503 5.740730 8.695982 1.076922 45 H 9.011412 2.729073 11.279737 2.155586 9.531845 46 H 7.465945 4.019539 8.764764 2.137951 7.245616 47 H 10.812154 5.065276 13.112438 3.397100 10.965716 48 H 9.584031 5.880748 11.042286 3.397311 9.067843 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111778 8.060189 7.485674 8.364496 33 H 5.684657 4.935897 6.782477 6.166454 6.994943 34 H 6.905704 6.393492 8.135138 7.704001 8.492352 35 H 6.155317 4.567250 7.079536 5.745947 6.908923 36 H 7.641655 6.262143 8.679879 7.488431 8.617474 37 H 6.510025 5.477909 7.585304 6.716351 7.679746 38 H 6.878410 5.241789 7.733331 6.315606 7.492532 39 H 8.692002 6.902672 9.568021 7.970183 9.251659 40 H 11.115097 10.188888 12.341809 11.511538 12.528674 41 H 11.112965 9.373987 12.033263 10.441319 11.732307 42 H 9.172733 8.566333 10.323566 9.787264 10.608098 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810032 8.420395 10.573008 9.292853 10.339639 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310443 3.326625 0.000000 34 H 9.860062 2.569548 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677295 0.000000 36 H 9.885679 2.507715 4.711257 4.520809 1.771418 37 H 8.977979 2.481678 4.887658 4.824469 1.768631 38 H 8.661123 4.021567 2.530842 3.477142 3.441560 39 H 10.395788 4.260716 4.486806 4.652139 3.443777 40 H 13.880481 4.514214 6.118361 4.702369 6.481123 41 H 12.868365 5.748880 6.554733 6.208334 5.498372 42 H 11.904225 4.686793 3.636820 2.543241 6.701902 43 H 6.621750 5.159313 4.589506 5.146987 5.893667 44 H 11.355679 6.844797 4.764699 5.173443 7.097974 45 H 4.571688 6.838860 5.867982 6.893403 6.637287 46 H 4.588434 5.533686 4.471926 5.918534 3.687624 47 H 2.665328 8.940389 7.657958 8.959212 8.104049 48 H 2.666965 8.006615 6.670061 8.255234 5.947814 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785409 0.000000 39 H 3.030788 4.588941 2.400736 0.000000 40 H 5.012710 6.203709 5.973804 4.938234 0.000000 41 H 4.425034 6.191365 4.726532 2.496964 4.284237 42 H 6.213051 6.990955 4.555215 5.339177 4.216680 43 H 6.831245 5.669368 6.558934 8.232591 9.327581 44 H 7.099287 8.264028 3.743431 4.593958 6.582538 45 H 7.975086 6.751393 7.385571 9.197409 11.158008 46 H 5.407574 4.834048 4.361642 5.890344 9.428261 47 H 9.673624 8.510775 8.750563 10.620945 13.245280 48 H 7.710634 7.101333 6.423479 7.945972 11.846214 41 42 43 44 45 41 H 0.000000 42 H 6.129696 0.000000 43 H 10.390222 7.451974 0.000000 44 H 5.497807 4.153381 9.283155 0.000000 45 H 11.556143 9.167818 2.260224 10.223801 0.000000 46 H 8.356579 8.027214 4.769052 7.688066 4.279919 47 H 13.081588 11.124413 4.703253 11.485162 2.451354 48 H 10.378818 10.227775 6.322892 9.316676 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463015246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064695997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000003497 -0.000002076 2 9 0.000000225 -0.000003830 -0.000001273 3 9 0.000000419 -0.000000408 -0.000001543 4 8 -0.000000097 0.000001524 0.000000559 5 7 -0.000000571 -0.000001927 0.000002520 6 7 0.000000449 0.000000292 -0.000001262 7 7 -0.000001257 -0.000000184 0.000003992 8 7 -0.000001414 -0.000002316 0.000004801 9 7 -0.000000140 0.000005708 0.000001733 10 6 0.000000090 -0.000000346 -0.000000273 11 6 0.000000539 -0.000000694 -0.000002129 12 6 -0.000000352 -0.000002004 0.000001278 13 6 0.000000188 -0.000000337 -0.000000695 14 6 0.000000931 0.000001044 -0.000003468 15 6 0.000000308 -0.000001167 -0.000001757 16 6 0.000000264 -0.000002063 -0.000001074 17 6 0.000000059 0.000001284 -0.000000430 18 6 0.000000361 -0.000000592 -0.000000982 19 6 0.000000189 -0.000002169 -0.000001478 20 6 0.000000315 0.000001344 -0.000000628 21 6 -0.000001112 -0.000003248 0.000003667 22 6 0.000000315 -0.000002481 -0.000001572 23 6 0.000000287 -0.000000375 -0.000001421 24 6 0.000000133 0.000000742 -0.000000410 25 6 -0.000001124 -0.000000928 0.000005167 26 6 -0.000000022 0.000000025 -0.000000471 27 6 0.000000055 0.000002724 0.000000198 28 6 -0.000000024 0.000001311 0.000000267 29 6 -0.000000088 0.000004001 0.000000591 30 6 0.000000026 0.000003322 0.000000708 31 6 -0.000000282 0.000004570 0.000001346 32 1 0.000000601 -0.000002025 -0.000002769 33 1 -0.000000510 -0.000001720 0.000001745 34 1 -0.000000311 -0.000003512 0.000000636 35 1 0.000000804 0.000002356 -0.000002793 36 1 0.000000991 0.000001363 -0.000003685 37 1 0.000001266 0.000000752 -0.000004819 38 1 -0.000000439 0.000001476 0.000001869 39 1 0.000000062 0.000002640 0.000000108 40 1 0.000000332 -0.000003510 -0.000001879 41 1 0.000000242 0.000002662 -0.000000495 42 1 -0.000000943 -0.000004738 0.000002932 43 1 0.000000180 -0.000003507 -0.000001403 44 1 -0.000001599 0.000000326 0.000006266 45 1 0.000000171 -0.000001451 -0.000000832 46 1 0.000000138 0.000003232 -0.000000012 47 1 -0.000000017 0.000000800 0.000000228 48 1 -0.000000053 0.000005527 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000062 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.14D-11 DEPred=-2.64D-11 R=-4.31D-01 Trust test=-4.31D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.22180032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39648 0.60352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 -0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11425 A50 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00001 0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00001 0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00001 -0.00001 0.00000 -1.01574 D11 1.05764 0.00000 0.00001 -0.00001 0.00000 1.05764 D12 3.12705 0.00000 0.00001 -0.00001 0.00000 3.12706 D13 1.96348 0.00000 0.00001 -0.00001 0.00000 1.96348 D14 -2.24633 0.00000 0.00001 -0.00001 0.00000 -2.24633 D15 -0.17691 0.00000 0.00001 -0.00001 0.00000 -0.17691 D16 -0.02216 -0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00001 -0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00001 -0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00001 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00001 -0.00000 0.00000 1.23091 D36 1.18634 0.00000 0.00001 -0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00001 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00001 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 -0.00000 0.00001 1.85360 D64 -1.27818 0.00000 0.00001 -0.00000 0.00001 -1.27818 D65 -2.27089 0.00000 0.00001 -0.00000 0.00001 -2.27088 D66 0.88052 0.00000 0.00001 -0.00000 0.00001 0.88053 D67 -0.17795 0.00000 0.00001 -0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 -0.00000 0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00002 0.00001 0.00003 -3.03716 D90 0.10461 0.00000 0.00002 0.00001 0.00003 0.10464 D91 0.10997 0.00000 0.00002 0.00001 0.00003 0.11000 D92 -3.03143 0.00000 0.00002 0.00001 0.00003 -3.03139 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.823953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589731 2.604820 2 9 0 -3.553213 -0.922576 1.742786 3 9 0 -6.929470 -0.949143 -1.488813 4 8 0 -0.781923 0.296171 -1.225493 5 7 0 -2.162961 1.985912 0.796594 6 7 0 1.557649 -1.052117 0.242967 7 7 0 -1.952311 2.722399 -0.314894 8 7 0 -3.770005 3.465087 0.788660 9 7 0 8.637557 0.813708 -1.740343 10 6 0 -1.499928 -0.193392 -0.121941 11 6 0 -0.867509 -1.557392 0.270767 12 6 0 -1.362007 0.809635 1.042958 13 6 0 -2.968105 -0.399164 -0.485151 14 6 0 -0.773079 -2.484148 -0.937949 15 6 0 0.486263 -1.378411 0.890783 16 6 0 -3.928670 -0.756605 0.453167 17 6 0 -3.409642 -0.235982 -1.795242 18 6 0 2.649079 -0.943735 1.072462 19 6 0 -5.261913 -0.947330 0.151713 20 6 0 -4.738702 -0.418100 -2.151154 21 6 0 -3.256405 2.432414 1.429530 22 6 0 2.388545 -1.197896 2.391560 23 6 0 -5.642526 -0.770701 -1.166586 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940964 3.596731 -0.270631 26 6 0 5.117475 -0.564228 1.250490 27 6 0 4.009606 -0.218075 -0.859906 28 6 0 6.324768 -0.207237 0.682288 29 6 0 5.212683 0.139719 -1.438539 30 6 0 6.379296 0.147871 -0.669333 31 6 0 7.625296 0.515436 -1.260758 32 1 0 -1.527380 -1.994834 1.021254 33 1 0 -0.315926 1.101866 1.117529 34 1 0 -1.683427 0.381066 1.987340 35 1 0 -0.090134 -2.060885 -1.669896 36 1 0 -1.751065 -2.613711 -1.398580 37 1 0 -0.399895 -3.460448 -0.633882 38 1 0 -1.005498 1.237544 -1.313778 39 1 0 -2.679806 0.034312 -2.543597 40 1 0 -5.973247 -1.219420 0.915819 41 1 0 -5.075235 -0.290689 -3.168997 42 1 0 -3.627194 1.983678 2.335878 43 1 0 3.062513 -1.175391 3.230308 44 1 0 -3.059318 4.354093 -1.027042 45 1 0 5.093032 -0.845672 2.293867 46 1 0 3.100948 -0.226652 -1.443260 47 1 0 7.228199 -0.204259 1.274656 48 1 0 5.256827 0.414250 -2.482568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531202 4.239820 6.277936 0.000000 5 N 4.945549 3.359670 6.046258 2.975117 0.000000 6 N 2.557851 5.327958 8.662612 3.073735 4.835189 7 N 5.860531 4.481381 6.295269 2.843515 1.349886 8 N 7.010924 4.495436 5.886810 4.798696 2.184174 9 N 9.332348 12.796943 15.668543 9.447726 11.156222 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809158 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824839 14 C 3.953263 4.165812 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799989 2.981802 4.283214 16 C 5.204053 1.353378 3.579548 3.718636 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238446 9.915077 4.311582 5.640449 19 C 6.511874 2.334905 2.339247 4.849052 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787717 3.382630 5.782997 4.211382 1.339997 22 C 1.711771 5.983410 10.096760 5.036583 5.778992 23 C 7.455131 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608438 11.058021 5.102000 6.627956 25 C 6.977617 4.985262 6.169045 4.057945 2.083026 26 C 4.699344 8.692042 12.360454 6.455515 7.727483 27 C 4.960115 8.029107 10.981501 4.832892 6.760335 28 C 6.069808 9.960466 13.451354 7.375507 8.767241 29 C 6.275435 9.385639 12.190981 6.000430 7.924921 30 C 6.751811 10.277106 13.379022 7.184314 8.859881 31 C 8.175440 11.663971 14.630044 8.410151 10.109647 32 H 2.791835 2.402987 6.047850 3.294280 4.037421 33 H 3.250096 3.869023 7.398555 2.521121 2.072697 34 H 3.180974 2.292464 6.432267 3.337995 2.055081 35 H 4.379218 4.993502 6.931470 2.496353 5.172692 36 H 4.822952 3.996980 5.440111 3.071906 5.113215 37 H 3.908818 4.693907 7.047901 3.822059 5.900635 38 H 5.136288 4.527643 6.317094 0.971578 2.520603 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928410 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749120 5.421269 42 H 5.646097 2.967077 5.842493 4.860721 2.124471 43 H 2.444569 6.785607 11.052647 6.066246 6.574372 44 H 7.932424 5.979892 6.581460 4.657536 3.120478 45 H 4.431104 8.664130 12.603965 6.942967 7.931527 46 H 4.882444 7.410334 10.056507 3.923959 6.133606 47 H 6.770411 10.815450 14.444071 8.406142 9.655013 48 H 7.094786 9.861923 12.302529 6.169334 8.262946 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006198 2.252428 0.000000 9 N 7.585508 10.854506 12.937282 0.000000 10 C 3.196771 2.956977 4.400785 10.315139 0.000000 11 C 2.477391 4.453807 5.823915 10.000648 1.553920 12 C 3.553941 2.418860 3.593681 10.379695 1.543397 13 C 4.630221 3.287093 4.147057 11.736182 1.526371 14 C 2.979525 5.374654 6.881580 10.003988 2.538059 15 C 1.293832 4.921071 6.448699 8.841482 2.524843 16 C 5.498290 4.074233 4.237973 12.852526 2.558660 17 C 5.430870 3.614866 4.528170 12.092968 2.539440 18 C 1.375147 6.044674 7.792490 6.845608 4.382223 19 C 6.820977 4.963677 4.701161 14.137765 3.846536 20 C 6.765931 4.582418 4.965886 13.439138 3.828558 21 C 6.060115 2.197218 1.319437 12.415097 3.519535 22 C 2.308266 6.444892 7.889261 7.756889 4.737820 23 C 7.342244 5.152166 5.027049 14.379162 4.311112 24 C 2.445947 6.802156 8.711633 5.379324 5.490861 25 C 6.489460 1.320549 1.351569 11.998642 4.057551 26 C 3.731689 7.951995 9.769134 4.820246 6.768391 27 C 2.814969 6.669923 8.763892 4.822621 5.558792 28 C 4.861302 8.836695 10.742520 3.501494 7.865930 29 C 4.196095 7.698698 9.833981 3.503585 6.848616 30 C 5.051787 8.727514 10.776734 2.586531 7.905585 31 C 6.444746 9.874001 11.947947 1.159155 9.223289 32 H 3.318410 4.921193 5.907132 10.901388 2.133739 33 H 2.985763 2.712143 4.198051 9.402942 2.148450 34 H 3.949864 3.294604 3.911755 10.982054 2.193795 35 H 2.718794 5.308817 7.079712 9.189169 2.805569 36 H 4.010092 5.448756 6.768451 10.944746 2.747876 37 H 3.225042 6.382738 7.832261 10.058241 3.485085 38 H 3.773025 2.024603 4.126099 9.661785 1.926789 39 H 5.186645 3.566816 4.905374 11.372571 2.703402 40 H 7.562745 5.763724 5.178325 14.988809 4.705344 41 H 7.497760 5.193963 5.610038 13.831175 4.698599 42 H 6.362304 3.221417 2.146823 12.977231 3.912258 43 H 3.347241 7.273904 8.612722 7.729490 5.746108 44 H 7.221939 2.096436 2.142938 12.241732 4.891883 45 H 4.092401 8.317068 9.970041 5.620680 7.051859 46 H 2.430335 5.958652 8.112978 5.641334 4.786967 47 H 5.825666 9.765949 11.604344 3.480340 8.839163 48 H 4.823142 7.873883 10.074336 3.484221 7.183003 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377670 5.854526 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868141 5.811504 20 C 4.706359 4.807468 2.431242 4.633204 6.121751 21 C 4.792505 2.524201 3.430300 5.995368 5.368445 22 C 3.902421 4.462684 6.132466 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167173 6.493391 24 C 4.915481 5.510364 6.982247 5.285703 3.572124 25 C 5.581873 3.462156 4.001742 6.490156 6.151976 26 C 6.145427 6.626784 8.271415 6.570692 4.715974 27 C 5.182513 5.790622 6.990113 5.292944 4.101858 28 C 7.329470 7.762128 9.367884 7.628167 5.958462 29 C 6.539927 7.059261 8.253765 6.554740 5.483567 30 C 7.503859 7.955982 9.365206 7.626018 6.284214 31 C 8.875242 9.282525 10.661060 8.923812 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421653 2.686497 3.747834 3.732112 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663721 6.461515 41 H 5.580454 5.721829 3.413911 5.319528 6.971026 42 H 4.941631 2.860260 3.751072 6.231001 5.505676 43 H 4.934560 5.319888 7.125694 5.813689 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007909 45 H 6.334630 6.780291 8.538398 6.894962 4.845078 46 H 4.522986 5.212786 6.146636 4.512174 3.689293 47 H 8.269175 8.652937 10.348890 8.608947 6.854174 48 H 6.998265 7.509636 8.502989 6.866319 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188433 6.811800 4.132499 4.810814 22 C 6.622635 7.216201 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707615 1.466548 9.219149 9.076528 25 C 4.522276 4.151359 7.325866 5.119929 4.784047 26 C 9.083252 9.060682 2.503737 10.444414 10.427692 27 C 8.064142 7.477995 2.472177 9.355012 8.845350 28 C 10.270701 10.044786 3.768999 11.622411 11.422488 29 C 9.377967 8.637875 3.748474 10.650246 9.992449 30 C 10.408278 9.860950 4.259104 11.721405 11.230583 31 C 11.749457 11.073399 5.686460 13.046644 12.431120 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454790 3.602467 5.440110 5.705746 34 H 2.947727 4.203391 4.621981 4.235531 5.205815 35 H 4.576341 3.790135 4.033836 5.595138 4.953740 36 H 3.408779 2.926058 5.315650 4.184052 3.783259 37 H 4.576537 4.561197 4.306007 5.529208 5.512100 38 H 3.955207 2.860594 4.879349 5.003839 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144235 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338358 4.694717 7.039714 4.004209 5.209361 43 H 7.534223 8.247874 2.209274 8.878391 9.507501 44 H 5.391291 4.667081 8.066020 5.860543 5.182450 45 H 9.207997 9.454523 2.733926 10.574689 10.798334 46 H 7.300192 6.520104 2.654665 8.544048 7.873873 47 H 11.200698 11.071989 4.642849 12.562486 12.449443 48 H 9.714051 8.717965 4.613319 10.928734 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763753 8.794373 0.000000 24 C 7.858212 2.533826 9.730168 0.000000 25 C 2.084631 7.647180 5.213026 8.084693 0.000000 26 C 8.895717 3.025002 11.030073 1.398391 9.195968 27 C 8.066072 3.762967 9.672802 1.398285 7.950497 28 C 9.966193 4.404188 12.122374 2.416914 10.061412 29 C 9.230802 4.943139 10.896714 2.417045 8.932911 30 C 10.122801 5.206366 12.067114 2.792794 9.945896 31 C 11.372065 6.610484 13.330345 4.220170 11.050818 32 H 4.770403 4.224608 4.818669 5.677302 5.910397 33 H 3.242548 3.771766 6.090678 4.619537 3.878423 34 H 2.644511 4.386054 5.191174 5.900076 4.125571 35 H 6.310423 4.835703 5.722495 4.811631 6.487973 36 H 5.977259 5.788442 4.312073 6.337264 6.423217 37 H 6.866086 4.695512 5.916392 5.335333 7.509512 38 H 3.744333 5.583943 5.055368 5.570195 3.224895 39 H 4.676441 7.180688 3.364805 7.310545 4.233841 40 H 4.580505 8.491045 2.155722 9.946754 5.813580 41 H 5.645342 9.351514 2.135856 9.737064 5.297893 42 H 1.077179 6.805485 4.890340 8.200916 3.141137 43 H 7.495851 1.076215 9.760848 2.939877 8.430389 44 H 3.125130 8.496506 5.740727 8.695972 1.076922 45 H 9.011438 2.729076 11.279741 2.155586 9.531877 46 H 7.465888 4.019537 8.764751 2.137951 7.245551 47 H 10.812167 5.065278 13.112440 3.397099 10.965733 48 H 9.583977 5.880747 11.042274 3.397311 9.067779 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111779 8.060188 7.485675 8.364496 33 H 5.684663 4.935860 6.782478 6.166419 6.994925 34 H 6.905708 6.393465 8.135137 7.703974 8.492337 35 H 6.155309 4.567264 7.079530 5.745959 6.908926 36 H 7.641649 6.262154 8.679874 7.488442 8.617477 37 H 6.510017 5.477935 7.585301 6.716376 7.679756 38 H 6.878419 5.241764 7.733335 6.315580 7.492521 39 H 8.692004 6.902662 9.568022 7.970172 9.251654 40 H 11.115098 10.188878 12.341809 11.511528 12.528668 41 H 11.112966 9.373980 12.033264 10.441311 11.732303 42 H 9.172738 8.566298 10.323566 9.787228 10.608078 43 H 2.918231 4.306192 4.251122 5.305740 5.287653 44 H 9.810045 8.420352 10.573013 9.292807 10.339618 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310424 3.326626 0.000000 34 H 9.860046 2.569548 1.773748 0.000000 35 H 8.144488 3.051610 4.221814 4.677294 0.000000 36 H 9.885682 2.507716 4.711257 4.520810 1.771418 37 H 8.977991 2.481677 4.887658 4.824468 1.768631 38 H 8.661111 4.021567 2.530843 3.477142 3.441561 39 H 10.395782 4.260714 4.486808 4.652139 3.443778 40 H 13.880475 4.514213 6.118361 4.702369 6.481127 41 H 12.868360 5.748877 6.554734 6.208335 5.498375 42 H 11.904203 4.686791 3.636820 2.543241 6.701903 43 H 6.621749 5.159314 4.589508 5.146987 5.893664 44 H 11.355654 6.844795 4.764700 5.173443 7.097975 45 H 4.571688 6.838857 5.868007 6.893420 6.637271 46 H 4.588434 5.533689 4.471871 5.918495 3.687651 47 H 2.665327 8.940387 7.657968 8.959219 8.104038 48 H 2.666965 8.006617 6.670014 8.255199 5.947833 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030784 4.588938 2.400736 0.000000 40 H 5.012715 6.203711 5.973802 4.938234 0.000000 41 H 4.425032 6.191364 4.726531 2.496964 4.284237 42 H 6.213052 6.990954 4.555216 5.339180 4.216678 43 H 6.831244 5.669367 6.558939 8.232593 9.327580 44 H 7.099285 8.264028 3.743430 4.593961 6.582533 45 H 7.975073 6.751371 7.385591 9.197415 11.158012 46 H 5.407594 4.834090 4.361597 5.890327 9.428248 47 H 9.673615 8.510764 8.750574 10.620948 13.245282 48 H 7.710651 7.101368 6.423441 7.945956 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390223 7.451973 0.000000 44 H 5.497808 4.153381 9.283158 0.000000 45 H 11.556147 9.167842 2.260232 10.223835 0.000000 46 H 8.356568 8.027162 4.769048 7.687999 4.279918 47 H 13.081590 11.124424 4.703256 11.485181 2.451355 48 H 10.378806 10.227724 6.322889 9.316608 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468438098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070118778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2239 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1519 397. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003526 -0.000002071 2 9 0.000000190 -0.000003779 -0.000001406 3 9 0.000000372 -0.000000415 -0.000001590 4 8 -0.000000109 0.000001376 0.000000541 5 7 -0.000000952 -0.000001906 0.000003065 6 7 0.000000300 0.000000158 -0.000001282 7 7 -0.000000923 -0.000000340 0.000003977 8 7 -0.000001340 -0.000002578 0.000005022 9 7 -0.000000286 0.000005652 0.000001792 10 6 0.000000050 -0.000000411 -0.000000232 11 6 0.000000474 -0.000000698 -0.000002126 12 6 -0.000000411 -0.000001969 0.000001226 13 6 0.000000113 -0.000000424 -0.000000490 14 6 0.000000932 0.000001053 -0.000003415 15 6 0.000000494 -0.000001054 -0.000001832 16 6 0.000000224 -0.000002139 -0.000001173 17 6 0.000000185 0.000001339 -0.000000329 18 6 0.000000185 -0.000000570 -0.000001089 19 6 0.000000368 -0.000002142 -0.000001463 20 6 0.000000205 0.000001348 -0.000000744 21 6 -0.000000914 -0.000003232 0.000003351 22 6 0.000000234 -0.000002543 -0.000001395 23 6 0.000000283 -0.000000413 -0.000001182 24 6 0.000000131 0.000000755 -0.000000467 25 6 -0.000001482 -0.000000599 0.000005137 26 6 0.000000166 0.000000086 -0.000000333 27 6 0.000000103 0.000002722 -0.000000014 28 6 0.000000036 0.000001370 0.000000153 29 6 0.000000017 0.000003961 0.000000627 30 6 -0.000000101 0.000003282 0.000000705 31 6 -0.000000120 0.000004630 0.000001296 32 1 0.000000654 -0.000002004 -0.000002817 33 1 -0.000000522 -0.000001706 0.000001715 34 1 -0.000000286 -0.000003470 0.000000619 35 1 0.000000818 0.000002367 -0.000002819 36 1 0.000000998 0.000001364 -0.000003681 37 1 0.000001267 0.000000762 -0.000004832 38 1 -0.000000418 0.000001539 0.000001866 39 1 0.000000092 0.000002664 0.000000036 40 1 0.000000365 -0.000003510 -0.000001925 41 1 0.000000238 0.000002680 -0.000000549 42 1 -0.000000853 -0.000004641 0.000002731 43 1 0.000000237 -0.000003499 -0.000001339 44 1 -0.000001580 0.000000358 0.000006217 45 1 0.000000138 -0.000001400 -0.000000771 46 1 0.000000114 0.000003189 -0.000000004 47 1 -0.000000047 0.000000843 0.000000254 48 1 -0.000000065 0.000005469 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000036 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -5.37D-11 DEPred=-2.82D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.90613399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17795 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11000 -0.00000 0.00000 -0.00004 -0.00004 0.10996 D92 -3.03139 -0.00000 0.00000 -0.00004 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.656265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589726 2.604815 2 9 0 -3.553213 -0.922591 1.742781 3 9 0 -6.929469 -0.949142 -1.488820 4 8 0 -0.781925 0.296182 -1.225489 5 7 0 -2.162969 1.985910 0.796606 6 7 0 1.557651 -1.052116 0.242962 7 7 0 -1.952321 2.722404 -0.314877 8 7 0 -3.770017 3.465083 0.788681 9 7 0 8.637568 0.813682 -1.740347 10 6 0 -1.499930 -0.193388 -0.121940 11 6 0 -0.867507 -1.557388 0.270760 12 6 0 -1.362013 0.809634 1.042964 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484137 -0.937960 15 6 0 0.486264 -1.378408 0.890777 16 6 0 -3.928670 -0.756612 0.453163 17 6 0 -3.409643 -0.235969 -1.795242 18 6 0 2.649081 -0.943731 1.072458 19 6 0 -5.261913 -0.947338 0.151707 20 6 0 -4.738702 -0.418089 -2.151156 21 6 0 -3.256414 2.432407 1.429545 22 6 0 2.388544 -1.197889 2.391556 23 6 0 -5.642525 -0.770700 -1.166591 24 6 0 3.943395 -0.573156 0.490918 25 6 0 -2.940975 3.596734 -0.270610 26 6 0 5.117470 -0.564184 1.250500 27 6 0 4.009620 -0.218123 -0.859922 28 6 0 6.324765 -0.207199 0.682298 29 6 0 5.212699 0.139663 -1.438554 30 6 0 6.379304 0.147858 -0.669336 31 6 0 7.625305 0.515416 -1.260761 32 1 0 -1.527376 -1.994836 1.021246 33 1 0 -0.315933 1.101867 1.117538 34 1 0 -1.683432 0.381059 1.987344 35 1 0 -0.090132 -2.060869 -1.669906 36 1 0 -1.751062 -2.613701 -1.398591 37 1 0 -0.399888 -3.460439 -0.633899 38 1 0 -1.005500 1.237556 -1.313768 39 1 0 -2.679807 0.034332 -2.543595 40 1 0 -5.973246 -1.219436 0.915810 41 1 0 -5.075235 -0.290670 -3.168998 42 1 0 -3.627202 1.983665 2.335890 43 1 0 3.062511 -1.175385 3.230306 44 1 0 -3.059330 4.354100 -1.027016 45 1 0 5.093019 -0.845585 2.293888 46 1 0 3.100968 -0.226734 -1.443285 47 1 0 7.228189 -0.204187 1.274676 48 1 0 5.256851 0.414155 -2.482593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531197 4.239820 6.277935 0.000000 5 N 4.945542 3.359673 6.046257 2.975119 0.000000 6 N 2.557852 5.327961 8.662614 3.073739 4.835198 7 N 5.860523 4.481384 6.295268 2.843517 1.349886 8 N 7.010917 4.495441 5.886810 4.798698 2.184174 9 N 9.332349 12.796952 15.668550 9.447737 11.156248 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549318 2.879532 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953266 4.165809 6.368739 2.795162 4.992179 15 C 1.744968 4.153439 7.799990 2.981801 4.283216 16 C 5.204050 1.353378 3.579548 3.718635 3.279798 17 C 6.195071 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238448 9.915079 4.311583 5.640453 19 C 6.511872 2.334905 2.339247 4.849051 4.315471 20 C 7.345989 4.101542 2.349503 4.125909 4.593790 21 C 5.787710 3.382635 5.782998 4.211384 1.339997 22 C 1.711771 5.983409 10.096760 5.036580 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608442 11.058024 5.102004 6.627967 25 C 6.977610 4.985266 6.169045 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455510 7.727470 27 C 4.960117 8.029120 10.981510 4.832913 6.760377 28 C 6.069808 9.960465 13.451355 7.375506 8.767236 29 C 6.275437 9.385654 12.190991 6.000451 7.924964 30 C 6.751812 10.277113 13.379028 7.184324 8.859901 31 C 8.175441 11.663979 14.630051 8.410163 10.109670 32 H 2.791835 2.402985 6.047852 3.294279 4.037422 33 H 3.250088 3.869024 7.398554 2.521121 2.072697 34 H 3.180968 2.292466 6.432267 3.337996 2.055081 35 H 4.379221 4.993499 6.931469 2.496352 5.172693 36 H 4.822955 3.996976 5.440110 3.071906 5.113216 37 H 3.908824 4.693904 7.047902 3.822058 5.900636 38 H 5.136281 4.527645 6.317096 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902912 40 H 6.928409 2.574598 2.601859 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749119 5.421266 42 H 5.646090 2.967083 5.842494 4.860722 2.124471 43 H 2.444568 6.785605 11.052646 6.066243 6.574368 44 H 7.932417 5.979897 6.581460 4.657538 3.120478 45 H 4.431103 8.664120 12.603960 6.942954 7.931493 46 H 4.882447 7.410356 10.056521 3.923995 6.133673 47 H 6.770410 10.815445 14.444069 8.406136 9.654995 48 H 7.094788 9.861943 12.302543 6.169364 8.263008 6 7 8 9 10 6 N 0.000000 7 N 5.184408 0.000000 8 N 7.006207 2.252428 0.000000 9 N 7.585508 10.854535 12.937313 0.000000 10 C 3.196775 2.956978 4.400787 10.315149 0.000000 11 C 2.477391 4.453808 5.823917 10.000649 1.553921 12 C 3.553950 2.418860 3.593682 10.379714 1.543397 13 C 4.630225 3.287094 4.147059 11.736191 1.526371 14 C 2.979522 5.374655 6.881581 10.003982 2.538059 15 C 1.293832 4.921073 6.448702 8.841483 2.524844 16 C 5.498293 4.074235 4.237977 12.852534 2.558660 17 C 5.430873 3.614864 4.528169 12.092977 2.539440 18 C 1.375147 6.044678 7.792495 6.845608 4.382224 19 C 6.820979 4.963678 4.701164 14.137773 3.846536 20 C 6.765934 4.582416 4.965885 13.439146 3.828558 21 C 6.060124 2.197217 1.319437 12.415123 3.519536 22 C 2.308266 6.444888 7.889257 7.756890 4.737817 23 C 7.342246 5.152165 5.027050 14.379170 4.311112 24 C 2.445947 6.802167 8.711644 5.379324 5.490865 25 C 6.489469 1.320549 1.351569 11.998674 4.057553 26 C 3.731691 7.951981 9.769119 4.820246 6.768387 27 C 2.814968 6.669970 8.763940 4.822621 5.558810 28 C 4.861304 8.836689 10.742513 3.501494 7.865929 29 C 4.196094 7.698747 9.834031 3.503585 6.848634 30 C 5.051787 8.727536 10.776757 2.586531 7.905594 31 C 6.444747 9.874027 11.947975 1.159155 9.223299 32 H 3.318409 4.921194 5.907134 10.901388 2.133739 33 H 2.985774 2.712142 4.198051 9.402964 2.148451 34 H 3.949871 3.294604 3.911755 10.982071 2.193796 35 H 2.718792 5.308817 7.079713 9.189165 2.805569 36 H 4.010090 5.448757 6.768452 10.944742 2.747876 37 H 3.225037 6.382739 7.832263 10.058228 3.485085 38 H 3.773030 2.024605 4.126102 9.661801 1.926789 39 H 5.186649 3.566812 4.905371 11.372580 2.703402 40 H 7.562747 5.763726 5.178330 14.988817 4.705343 41 H 7.497763 5.193959 5.610035 13.831182 4.698599 42 H 6.362312 3.221417 2.146823 12.977255 3.912259 43 H 3.347241 7.273899 8.612717 7.729491 5.746106 44 H 7.221948 2.096436 2.142938 12.241766 4.891885 45 H 4.092405 8.317031 9.970000 5.620680 7.051848 46 H 2.430332 5.958729 8.113052 5.641334 4.786996 47 H 5.825668 9.765929 11.604320 3.480340 8.839158 48 H 4.823140 7.873955 10.074410 3.484221 7.183028 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377674 5.854527 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868140 5.811505 20 C 4.706361 4.807467 2.431242 4.633206 6.121752 21 C 4.792507 2.524201 3.430302 5.995370 5.368447 22 C 3.902421 4.462682 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167173 6.493392 24 C 4.915482 5.510373 6.982251 5.285701 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151978 26 C 6.145429 6.626775 8.271412 6.570701 4.715976 27 C 5.182513 5.790656 6.990128 5.292928 4.101858 28 C 7.329472 7.762125 9.367884 7.628173 5.958463 29 C 6.539927 7.059294 8.253780 6.554725 5.483567 30 C 7.503860 7.955998 9.365214 7.626014 6.284214 31 C 8.875243 9.282543 10.661069 8.923807 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158543 2.616621 34 H 2.714769 1.085744 2.893505 4.194700 3.000961 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747833 3.732110 39 H 3.706561 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721827 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751074 6.231002 5.505678 43 H 4.934560 5.319885 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007911 45 H 6.334633 6.780265 8.538389 6.894981 4.845081 46 H 4.522985 5.212840 6.146659 4.512144 3.689292 47 H 8.269177 8.652924 10.348886 8.608959 6.854175 48 H 6.998265 7.509682 8.503010 6.866295 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188432 6.811805 4.132502 4.810813 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707619 1.466548 9.219152 9.076531 25 C 4.522280 4.151358 7.325870 5.119931 4.784044 26 C 9.083249 9.060680 2.503737 10.444412 10.427691 27 C 8.064155 7.478008 2.472178 9.355023 8.845361 28 C 10.270700 10.044786 3.769000 11.622411 11.422489 29 C 9.377981 8.637888 3.748475 10.650258 9.992461 30 C 10.408284 9.860957 4.259105 11.721411 11.230590 31 C 11.749465 11.073407 5.686460 13.046651 12.431127 32 H 2.760820 3.816954 4.306999 3.974936 4.781514 33 H 4.116699 4.454788 3.602472 5.440110 5.705744 34 H 2.947728 4.203390 4.621986 4.235532 5.205814 35 H 4.576339 3.790135 4.033837 5.595135 4.953739 36 H 3.408775 2.926061 5.315650 4.184049 3.783261 37 H 4.576536 4.561200 4.306005 5.529207 5.512102 38 H 3.955208 2.860594 4.879349 5.003841 4.168834 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338363 4.694716 7.039718 4.004212 5.209360 43 H 7.534222 8.247873 2.209275 8.878390 9.507500 44 H 5.391295 4.667079 8.066025 5.860546 5.182448 45 H 9.207988 9.454516 2.733927 10.574682 10.798329 46 H 7.300212 6.520124 2.654666 8.544065 7.873889 47 H 11.200694 11.071986 4.642849 12.562482 12.449440 48 H 9.714070 8.717984 4.613319 10.928751 10.035615 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763753 8.794372 0.000000 24 C 7.858223 2.533826 9.730171 0.000000 25 C 2.084630 7.647176 5.213026 8.084705 0.000000 26 C 8.895704 3.025000 11.030071 1.398391 9.195953 27 C 8.066115 3.762969 9.672812 1.398285 7.950547 28 C 9.966187 4.404187 12.122375 2.416914 10.061405 29 C 9.230847 4.943141 10.896725 2.417045 8.932963 30 C 10.122821 5.206367 12.067120 2.792795 9.945920 31 C 11.372089 6.610484 13.330352 4.220170 11.050846 32 H 4.770405 4.224607 4.818671 5.677302 5.910398 33 H 3.242547 3.771763 6.090677 4.619548 3.878422 34 H 2.644511 4.386052 5.191173 5.900084 4.125571 35 H 6.310425 4.835705 5.722494 4.811630 6.487974 36 H 5.977260 5.788443 4.312072 6.337263 6.423219 37 H 6.866088 4.695516 5.916392 5.335328 7.509513 38 H 3.744335 5.583937 5.055369 5.570200 3.224897 39 H 4.676438 7.180687 3.364805 7.310548 4.233838 40 H 4.580509 8.491044 2.155722 9.946757 5.813584 41 H 5.645339 9.351513 2.135856 9.737067 5.297889 42 H 1.077179 6.805482 4.890341 8.200926 3.141137 43 H 7.495846 1.076215 9.760847 2.939877 8.430384 44 H 3.125130 8.496502 5.740727 8.695983 1.076922 45 H 9.011401 2.729073 11.279735 2.155586 9.531836 46 H 7.465955 4.019540 8.764767 2.137951 7.245630 47 H 10.812146 5.065276 13.112437 3.397100 10.965710 48 H 9.584041 5.880749 11.042289 3.397311 9.067857 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684652 4.935901 6.782474 6.166458 6.994944 34 H 6.905700 6.393495 8.135134 7.704004 8.492352 35 H 6.155319 4.567247 7.079538 5.745945 6.908923 36 H 7.641657 6.262141 8.679880 7.488429 8.617474 37 H 6.510030 5.477906 7.585308 6.716348 7.679746 38 H 6.878408 5.241794 7.733330 6.315611 7.492534 39 H 8.692003 6.902675 9.568022 7.970186 9.251661 40 H 11.115096 10.188889 12.341808 11.511540 12.528674 41 H 11.112965 9.373990 12.033264 10.441322 11.732309 42 H 9.172725 8.566337 10.323560 9.787268 10.608097 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810029 8.420404 10.573006 9.292864 10.339643 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310445 3.326626 0.000000 34 H 9.860062 2.569548 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677295 0.000000 36 H 9.885678 2.507716 4.711257 4.520810 1.771418 37 H 8.977979 2.481677 4.887659 4.824469 1.768631 38 H 8.661126 4.021567 2.530842 3.477142 3.441560 39 H 10.395790 4.260717 4.486806 4.652138 3.443779 40 H 13.880482 4.514213 6.118361 4.702369 6.481124 41 H 12.868367 5.748880 6.554732 6.208334 5.498375 42 H 11.904225 4.686793 3.636819 2.543240 6.701904 43 H 6.621751 5.159313 4.589504 5.146984 5.893667 44 H 11.355685 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838861 5.867975 6.893396 6.637290 46 H 4.588434 5.533685 4.471936 5.918540 3.687619 47 H 2.665328 8.940390 7.657952 8.959207 8.104051 48 H 2.666965 8.006614 6.670068 8.255239 5.947809 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785409 0.000000 39 H 3.030788 4.588942 2.400735 0.000000 40 H 5.012711 6.203709 5.973804 4.938234 0.000000 41 H 4.425035 6.191367 4.726531 2.496964 4.284237 42 H 6.213053 6.990956 4.555217 5.339179 4.216682 43 H 6.831246 5.669370 6.558933 8.232591 9.327579 44 H 7.099287 8.264029 3.743433 4.593957 6.582536 45 H 7.975090 6.751401 7.385566 9.197408 11.158005 46 H 5.407569 4.834041 4.361651 5.890349 9.428264 47 H 9.673626 8.510781 8.750560 10.620945 13.245278 48 H 7.710630 7.101327 6.423487 7.945976 11.846217 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.390222 7.451968 0.000000 44 H 5.497804 4.153381 9.283153 0.000000 45 H 11.556143 9.167806 2.260223 10.223792 0.000000 46 H 8.356583 8.027223 4.769053 7.688082 4.279919 47 H 13.081588 11.124404 4.703252 11.485156 2.451354 48 H 10.378821 10.227783 6.322893 9.316692 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462581942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064262710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3496. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3496. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2250 86. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000003388 -0.000002142 2 9 0.000000231 -0.000003837 -0.000001353 3 9 0.000000463 -0.000000413 -0.000001530 4 8 -0.000000012 0.000001560 0.000000515 5 7 -0.000000580 -0.000001983 0.000002707 6 7 0.000000392 0.000000302 -0.000001258 7 7 -0.000001112 -0.000000202 0.000003938 8 7 -0.000001186 -0.000002411 0.000004860 9 7 -0.000000209 0.000005691 0.000001771 10 6 0.000000022 -0.000000333 -0.000000236 11 6 0.000000555 -0.000000705 -0.000002082 12 6 -0.000000369 -0.000001962 0.000001305 13 6 0.000000141 -0.000000357 -0.000000687 14 6 0.000000905 0.000001020 -0.000003503 15 6 0.000000347 -0.000001173 -0.000001708 16 6 0.000000181 -0.000002073 -0.000001013 17 6 0.000000104 0.000001283 -0.000000414 18 6 0.000000262 -0.000000574 -0.000001025 19 6 0.000000344 -0.000002157 -0.000001418 20 6 0.000000276 0.000001330 -0.000000635 21 6 -0.000001223 -0.000003343 0.000003587 22 6 0.000000357 -0.000002570 -0.000001475 23 6 0.000000193 -0.000000381 -0.000001473 24 6 0.000000199 0.000000737 -0.000000402 25 6 -0.000001382 -0.000000785 0.000005135 26 6 0.000000051 0.000000079 -0.000000419 27 6 0.000000065 0.000002717 0.000000034 28 6 -0.000000065 0.000001291 0.000000324 29 6 -0.000000112 0.000003979 0.000000638 30 6 -0.000000017 0.000003329 0.000000680 31 6 -0.000000153 0.000004592 0.000001274 32 1 0.000000603 -0.000002038 -0.000002758 33 1 -0.000000488 -0.000001731 0.000001729 34 1 -0.000000302 -0.000003509 0.000000597 35 1 0.000000807 0.000002366 -0.000002800 36 1 0.000001005 0.000001364 -0.000003676 37 1 0.000001259 0.000000771 -0.000004818 38 1 -0.000000450 0.000001480 0.000001881 39 1 0.000000066 0.000002652 0.000000113 40 1 0.000000323 -0.000003514 -0.000001894 41 1 0.000000225 0.000002672 -0.000000512 42 1 -0.000000940 -0.000004706 0.000002886 43 1 0.000000217 -0.000003510 -0.000001402 44 1 -0.000001563 0.000000325 0.000006241 45 1 0.000000152 -0.000001437 -0.000000817 46 1 0.000000127 0.000003218 0.000000006 47 1 -0.000000003 0.000000820 0.000000237 48 1 -0.000000048 0.000005511 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000040 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 6.55D-11 DEPred=-8.66D-12 R=-7.56D+00 Trust test=-7.56D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.31515041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 -0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 -0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 -0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00001 0.00001 1.85360 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97345 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10996 0.00000 0.00000 0.00004 0.00004 0.11000 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.025407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589737 2.604818 2 9 0 -3.553211 -0.922572 1.742787 3 9 0 -6.929471 -0.949141 -1.488809 4 8 0 -0.781923 0.296167 -1.225497 5 7 0 -2.162957 1.985911 0.796591 6 7 0 1.557648 -1.052118 0.242966 7 7 0 -1.952313 2.722394 -0.314901 8 7 0 -3.769997 3.465092 0.788664 9 7 0 8.637555 0.813717 -1.740339 10 6 0 -1.499928 -0.193393 -0.121944 11 6 0 -0.867510 -1.557393 0.270765 12 6 0 -1.362004 0.809635 1.042954 13 6 0 -2.968105 -0.399165 -0.485152 14 6 0 -0.773080 -2.484151 -0.937949 15 6 0 0.486262 -1.378414 0.890782 16 6 0 -3.928669 -0.756602 0.453168 17 6 0 -3.409643 -0.235985 -1.795243 18 6 0 2.649078 -0.943737 1.072462 19 6 0 -5.261913 -0.947326 0.151715 20 6 0 -4.738704 -0.418103 -2.151153 21 6 0 -3.256395 2.432419 1.429533 22 6 0 2.388543 -1.197900 2.391559 23 6 0 -5.642527 -0.770700 -1.166584 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940963 3.596730 -0.270634 26 6 0 5.117474 -0.564231 1.250491 27 6 0 4.009604 -0.218071 -0.859904 28 6 0 6.324767 -0.207237 0.682290 29 6 0 5.212681 0.139725 -1.438536 30 6 0 6.379294 0.147875 -0.669330 31 6 0 7.625294 0.515443 -1.260754 32 1 0 -1.527381 -1.994834 1.021252 33 1 0 -0.315922 1.101864 1.117523 34 1 0 -1.683423 0.381066 1.987337 35 1 0 -0.090134 -2.060889 -1.669896 36 1 0 -1.751066 -2.613713 -1.398581 37 1 0 -0.399897 -3.460451 -0.633882 38 1 0 -1.005499 1.237540 -1.313784 39 1 0 -2.679807 0.034306 -2.543599 40 1 0 -5.973247 -1.219413 0.915822 41 1 0 -5.075237 -0.290694 -3.168996 42 1 0 -3.627179 1.983687 2.335885 43 1 0 3.062511 -1.175396 3.230308 44 1 0 -3.059320 4.354089 -1.027046 45 1 0 5.093031 -0.845678 2.293866 46 1 0 3.100946 -0.226647 -1.443258 47 1 0 7.228198 -0.204260 1.274657 48 1 0 5.256825 0.414260 -2.482564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531204 4.239820 6.277936 0.000000 5 N 4.945550 3.359667 6.046258 2.975119 0.000000 6 N 2.557851 5.327956 8.662612 3.073736 4.835186 7 N 5.860534 4.481376 6.295263 2.843515 1.349886 8 N 7.010923 4.495435 5.886817 4.798699 2.184174 9 N 9.332348 12.796938 15.668543 9.447723 11.156214 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341407 2.383655 3.809158 12 C 3.549326 2.879530 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824839 14 C 3.953262 4.165813 6.368740 2.795162 4.992178 15 C 1.744967 4.153438 7.799989 2.981803 4.283213 16 C 5.204052 1.353377 3.579548 3.718636 3.279795 17 C 6.195072 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238443 9.915077 4.311582 5.640446 19 C 6.511872 2.334905 2.339247 4.849052 4.315469 20 C 7.345989 4.101543 2.349503 4.125910 4.593794 21 C 5.787716 3.382630 5.783005 4.211386 1.339997 22 C 1.711771 5.983407 10.096759 5.036585 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608435 11.058021 5.102000 6.627951 25 C 6.977619 4.985258 6.169043 4.057947 2.083026 26 C 4.699344 8.692039 12.360454 6.455516 7.727479 27 C 4.960115 8.029103 10.981500 4.832890 6.760327 28 C 6.069808 9.960462 13.451354 7.375507 8.767236 29 C 6.275435 9.385635 12.190981 6.000428 7.924912 30 C 6.751811 10.277102 13.379022 7.184312 8.859874 31 C 8.175440 11.663966 14.630044 8.410150 10.109639 32 H 2.791835 2.402987 6.047848 3.294280 4.037421 33 H 3.250099 3.869022 7.398555 2.521121 2.072698 34 H 3.180973 2.292463 6.432268 3.337995 2.055081 35 H 4.379217 4.993503 6.931473 2.496353 5.172693 36 H 4.822952 3.996984 5.440113 3.071905 5.113216 37 H 3.908816 4.693908 7.047902 3.822059 5.900635 38 H 5.136292 4.527642 6.317092 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902918 40 H 6.928409 2.574599 2.601858 5.816535 4.980625 41 H 8.294218 5.180873 2.587425 4.749120 5.421271 42 H 5.646093 2.967082 5.842508 4.860726 2.124471 43 H 2.444569 6.785604 11.052646 6.066248 6.574372 44 H 7.932427 5.979887 6.581455 4.657537 3.120478 45 H 4.431104 8.664127 12.603964 6.942969 7.931526 46 H 4.882443 7.410330 10.056507 3.923955 6.133597 47 H 6.770411 10.815447 14.444071 8.406143 9.655009 48 H 7.094786 9.861919 12.302529 6.169331 8.262936 6 7 8 9 10 6 N 0.000000 7 N 5.184398 0.000000 8 N 7.006195 2.252427 0.000000 9 N 7.585508 10.854502 12.937271 0.000000 10 C 3.196770 2.956975 4.400788 10.315136 0.000000 11 C 2.477391 4.453806 5.823917 10.000648 1.553920 12 C 3.553938 2.418860 3.593681 10.379687 1.543397 13 C 4.630221 3.287088 4.147061 11.736180 1.526371 14 C 2.979525 5.374653 6.881584 10.003990 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524843 16 C 5.498289 4.074227 4.237975 12.852523 2.558660 17 C 5.430870 3.614862 4.528178 12.092968 2.539440 18 C 1.375147 6.044675 7.792486 6.845608 4.382222 19 C 6.820976 4.963671 4.701164 14.137763 3.846536 20 C 6.765931 4.582414 4.965896 13.439138 3.828558 21 C 6.060112 2.197218 1.319437 12.415085 3.519538 22 C 2.308266 6.444895 7.889258 7.756889 4.737820 23 C 7.342244 5.152160 5.027056 14.379162 4.311112 24 C 2.445947 6.802156 8.711627 5.379324 5.490859 25 C 6.489459 1.320549 1.351569 11.998636 4.057552 26 C 3.731689 7.951996 9.769128 4.820246 6.768390 27 C 2.814969 6.669919 8.763884 4.822622 5.558789 28 C 4.861302 8.836695 10.742512 3.501494 7.865928 29 C 4.196095 7.698693 9.833971 3.503585 6.848613 30 C 5.051787 8.727511 10.776724 2.586531 7.905583 31 C 6.444746 9.873998 11.947937 1.159155 9.223286 32 H 3.318410 4.921191 5.907133 10.901389 2.133739 33 H 2.985759 2.712145 4.198050 9.402933 2.148450 34 H 3.949859 3.294604 3.911755 10.982045 2.193795 35 H 2.718795 5.308816 7.079716 9.189171 2.805569 36 H 4.010092 5.448752 6.768456 10.944748 2.747876 37 H 3.225045 6.382736 7.832264 10.058246 3.485085 38 H 3.773027 2.024603 4.126103 9.661784 1.926788 39 H 5.186645 3.566814 4.905383 11.372572 2.703401 40 H 7.562744 5.763717 5.178327 14.988807 4.705344 41 H 7.497761 5.193959 5.610049 13.831176 4.698599 42 H 6.362300 3.221418 2.146823 12.977216 3.912263 43 H 3.347241 7.273908 8.612719 7.729489 5.746109 44 H 7.221939 2.096436 2.142938 12.241728 4.891882 45 H 4.092401 8.317072 9.970037 5.620680 7.051859 46 H 2.430334 5.958646 8.112969 5.641334 4.786963 47 H 5.825666 9.765950 11.604336 3.480340 8.839162 48 H 4.823142 7.873876 10.074325 3.484221 7.182999 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377666 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868143 5.811503 20 C 4.706359 4.807469 2.431242 4.633205 6.121750 21 C 4.792507 2.524201 3.430306 5.995372 5.368443 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493390 24 C 4.915481 5.510359 6.982246 5.285704 3.572124 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145427 6.626780 8.271414 6.570692 4.715974 27 C 5.182513 5.790615 6.990112 5.292946 4.101858 28 C 7.329470 7.762123 9.367883 7.628168 5.958462 29 C 6.539927 7.059253 8.253763 6.554743 5.483567 30 C 7.503859 7.955976 9.365204 7.626020 6.284214 31 C 8.875242 9.282518 10.661059 8.923814 7.692957 32 H 1.090878 2.809425 2.625091 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158541 2.616618 34 H 2.714767 1.085744 2.893505 4.194698 3.000955 35 H 2.150346 4.149351 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421655 2.686495 3.747833 3.732114 39 H 3.706558 3.898859 2.123256 3.543493 4.880035 40 H 5.157410 5.039520 3.415613 5.663723 6.461514 41 H 5.580453 5.721830 3.413911 5.319528 6.971026 42 H 4.941634 2.860260 3.751082 6.231007 5.505674 43 H 4.934560 5.319887 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784913 7.210850 7.007910 45 H 6.334629 6.780289 8.538398 6.894961 4.845078 46 H 4.522986 5.212778 6.146634 4.512177 3.689293 47 H 8.269175 8.652933 10.348889 8.608948 6.854174 48 H 6.998265 7.509627 8.502987 6.866322 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402219 4.188441 6.811795 4.132504 4.810824 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590342 1.383466 1.382244 24 C 7.874287 7.707616 1.466548 9.219147 9.076528 25 C 4.522273 4.151360 7.325865 5.119925 4.784047 26 C 9.083250 9.060683 2.503737 10.444412 10.427693 27 C 8.064140 7.477995 2.472177 9.355010 8.845350 28 C 10.270699 10.044787 3.768999 11.622409 11.422489 29 C 9.377965 8.637874 3.748474 10.650244 9.992450 30 C 10.408275 9.860950 4.259104 11.721403 11.230584 31 C 11.749455 11.073399 5.686460 13.046642 12.431120 32 H 2.760819 3.816950 4.306999 3.974934 4.781509 33 H 4.116698 4.454790 3.602463 5.440109 5.705746 34 H 2.947727 4.203391 4.621976 4.235531 5.205816 35 H 4.576344 3.790136 4.033836 5.595140 4.953742 36 H 3.408781 2.926057 5.315650 4.184055 3.783259 37 H 4.576539 4.561197 4.306008 5.529210 5.512099 38 H 3.955205 2.860592 4.879352 5.003837 4.168831 39 H 3.341528 1.079702 6.513792 3.859481 2.144235 40 H 2.146752 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338369 4.694729 7.039706 4.004221 5.209376 43 H 7.534222 8.247875 2.209274 8.878389 9.507501 44 H 5.391286 4.667080 8.066022 5.860537 5.182448 45 H 9.207995 9.454523 2.733926 10.574687 10.798334 46 H 7.300190 6.520104 2.654665 8.544046 7.873873 47 H 11.200697 11.071990 4.642849 12.562484 12.449443 48 H 9.714049 8.717964 4.613319 10.928732 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763761 8.794372 0.000000 24 C 7.858205 2.533826 9.730167 0.000000 25 C 2.084631 7.647182 5.213024 8.084691 0.000000 26 C 8.895710 3.025002 11.030073 1.398391 9.195968 27 C 8.066063 3.762967 9.672801 1.398286 7.950492 28 C 9.966184 4.404188 12.122374 2.416914 10.061410 29 C 9.230792 4.943139 10.896714 2.417045 8.932905 30 C 10.122790 5.206366 12.067114 2.792794 9.945891 31 C 11.372054 6.610484 13.330345 4.220170 11.050812 32 H 4.770404 4.224608 4.818668 5.677302 5.910396 33 H 3.242547 3.771766 6.090678 4.619531 3.878424 34 H 2.644511 4.386050 5.191174 5.900069 4.125571 35 H 6.310427 4.835702 5.722498 4.811632 6.487975 36 H 5.977265 5.788442 4.312075 6.337265 6.423217 37 H 6.866089 4.695512 5.916392 5.335336 7.509512 38 H 3.744337 5.583947 5.055365 5.570197 3.224897 39 H 4.676449 7.180689 3.364805 7.310546 4.233844 40 H 4.580509 8.491043 2.155722 9.946752 5.813576 41 H 5.645352 9.351514 2.135856 9.737065 5.297895 42 H 1.077179 6.805477 4.890354 8.200906 3.141137 43 H 7.495846 1.076215 9.760847 2.939876 8.430390 44 H 3.125130 8.496509 5.740722 8.695972 1.076922 45 H 9.011432 2.729076 11.279740 2.155586 9.531879 46 H 7.465879 4.019536 8.764751 2.137951 7.245545 47 H 10.812158 5.065278 13.112439 3.397099 10.965732 48 H 9.583965 5.880746 11.042274 3.397311 9.067771 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684659 4.935851 6.782472 6.166409 6.994917 34 H 6.905702 6.393457 8.135130 7.703966 8.492330 35 H 6.155308 4.567265 7.079531 5.745961 6.908927 36 H 7.641649 6.262155 8.679875 7.488444 8.617478 37 H 6.510018 5.477940 7.585303 6.716381 7.679760 38 H 6.878422 5.241762 7.733337 6.315578 7.492521 39 H 8.692005 6.902662 9.568023 7.970172 9.251654 40 H 11.115096 10.188877 12.341807 11.511527 12.528666 41 H 11.112967 9.373981 12.033265 10.441313 11.732304 42 H 9.172728 8.566287 10.323554 9.787215 10.608065 43 H 2.918231 4.306192 4.251122 5.305740 5.287653 44 H 9.810046 8.420348 10.573013 9.292803 10.339615 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310416 3.326627 0.000000 34 H 9.860038 2.569547 1.773748 0.000000 35 H 8.144489 3.051610 4.221812 4.677293 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977995 2.481677 4.887657 4.824467 1.768631 38 H 8.661110 4.021567 2.530846 3.477144 3.441561 39 H 10.395782 4.260712 4.486808 4.652140 3.443778 40 H 13.880473 4.514213 6.118361 4.702369 6.481130 41 H 12.868361 5.748875 6.554735 6.208336 5.498377 42 H 11.904189 4.686795 3.636818 2.543240 6.701908 43 H 6.621749 5.159314 4.589508 5.146983 5.893663 44 H 11.355650 6.844793 4.764701 5.173443 7.097976 45 H 4.571688 6.838857 5.868005 6.893416 6.637269 46 H 4.588434 5.533689 4.471860 5.918486 3.687654 47 H 2.665327 8.940388 7.657963 8.959213 8.104038 48 H 2.666965 8.006617 6.670003 8.255190 5.947836 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030781 4.588937 2.400734 0.000000 40 H 5.012719 6.203713 5.973800 4.938234 0.000000 41 H 4.425031 6.191363 4.726529 2.496964 4.284237 42 H 6.213061 6.990959 4.555220 5.339192 4.216689 43 H 6.831244 5.669366 6.558944 8.232594 9.327578 44 H 7.099284 8.264028 3.743431 4.593962 6.582526 45 H 7.975072 6.751371 7.385595 9.197416 11.158010 46 H 5.407596 4.834096 4.361594 5.890327 9.428246 47 H 9.673616 8.510766 8.750576 10.620949 13.245280 48 H 7.710653 7.101375 6.423437 7.945956 11.846199 41 42 43 44 45 41 H 0.000000 42 H 6.129714 0.000000 43 H 10.390223 7.451964 0.000000 44 H 5.497807 4.153381 9.283162 0.000000 45 H 11.556148 9.167832 2.260232 10.223838 0.000000 46 H 8.356569 8.027152 4.769048 7.687994 4.279918 47 H 13.081591 11.124412 4.703256 11.485182 2.451355 48 H 10.378808 10.227712 6.322889 9.316601 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469197601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070878312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 1739. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003538 -0.000002031 2 9 0.000000185 -0.000003781 -0.000001336 3 9 0.000000304 -0.000000415 -0.000001621 4 8 -0.000000159 0.000001401 0.000000562 5 7 -0.000001066 -0.000001894 0.000003037 6 7 0.000000260 0.000000143 -0.000001288 7 7 -0.000000935 -0.000000308 0.000003951 8 7 -0.000001543 -0.000002637 0.000004977 9 7 -0.000000291 0.000005638 0.000001795 10 6 0.000000058 -0.000000421 -0.000000169 11 6 0.000000502 -0.000000720 -0.000002173 12 6 -0.000000409 -0.000002051 0.000001179 13 6 0.000000123 -0.000000431 -0.000000475 14 6 0.000000942 0.000001104 -0.000003397 15 6 0.000000476 -0.000001019 -0.000001881 16 6 0.000000258 -0.000002099 -0.000001277 17 6 0.000000169 0.000001353 -0.000000322 18 6 0.000000270 -0.000000550 -0.000001077 19 6 0.000000213 -0.000002153 -0.000001569 20 6 0.000000186 0.000001348 -0.000000750 21 6 -0.000000804 -0.000003145 0.000003381 22 6 0.000000187 -0.000002537 -0.000001389 23 6 0.000000450 -0.000000426 -0.000001017 24 6 0.000000098 0.000000745 -0.000000519 25 6 -0.000001263 -0.000000630 0.000005176 26 6 0.000000134 0.000000098 -0.000000359 27 6 0.000000105 0.000002682 0.000000097 28 6 0.000000051 0.000001393 0.000000069 29 6 0.000000083 0.000003978 0.000000625 30 6 -0.000000108 0.000003275 0.000000739 31 6 -0.000000152 0.000004633 0.000001304 32 1 0.000000675 -0.000002026 -0.000002802 33 1 -0.000000506 -0.000001711 0.000001707 34 1 -0.000000269 -0.000003425 0.000000623 35 1 0.000000797 0.000002346 -0.000002800 36 1 0.000000985 0.000001354 -0.000003699 37 1 0.000001270 0.000000747 -0.000004839 38 1 -0.000000396 0.000001538 0.000001877 39 1 0.000000098 0.000002668 0.000000014 40 1 0.000000403 -0.000003506 -0.000001924 41 1 0.000000244 0.000002681 -0.000000548 42 1 -0.000000851 -0.000004667 0.000002727 43 1 0.000000222 -0.000003505 -0.000001340 44 1 -0.000001613 0.000000371 0.000006228 45 1 0.000000151 -0.000001404 -0.000000758 46 1 0.000000114 0.000003201 -0.000000021 47 1 -0.000000054 0.000000831 0.000000255 48 1 -0.000000070 0.000005471 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -7.28D-12 DEPred=-1.03D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.92849745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05764 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00001 -0.00001 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00003 -0.00003 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00003 -0.00003 0.10460 D91 0.11000 -0.00000 0.00000 -0.00004 -0.00004 0.10997 D92 -3.03139 -0.00000 0.00000 -0.00004 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.324428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589724 2.604816 2 9 0 -3.553214 -0.922591 1.742781 3 9 0 -6.929468 -0.949144 -1.488821 4 8 0 -0.781925 0.296182 -1.225488 5 7 0 -2.162970 1.985910 0.796606 6 7 0 1.557651 -1.052116 0.242963 7 7 0 -1.952319 2.722404 -0.314877 8 7 0 -3.770018 3.465082 0.788677 9 7 0 8.637568 0.813681 -1.740348 10 6 0 -1.499930 -0.193387 -0.121939 11 6 0 -0.867507 -1.557388 0.270762 12 6 0 -1.362014 0.809635 1.042965 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773076 -2.484138 -0.937958 15 6 0 0.486264 -1.378407 0.890778 16 6 0 -3.928670 -0.756612 0.453163 17 6 0 -3.409643 -0.235970 -1.795242 18 6 0 2.649081 -0.943730 1.072458 19 6 0 -5.261913 -0.947339 0.151706 20 6 0 -4.738701 -0.418090 -2.151156 21 6 0 -3.256416 2.432406 1.429542 22 6 0 2.388545 -1.197887 2.391557 23 6 0 -5.642525 -0.770701 -1.166592 24 6 0 3.943395 -0.573155 0.490919 25 6 0 -2.940974 3.596734 -0.270612 26 6 0 5.117471 -0.564191 1.250498 27 6 0 4.009618 -0.218117 -0.859920 28 6 0 6.324766 -0.207206 0.682295 29 6 0 5.212697 0.139669 -1.438553 30 6 0 6.379304 0.147858 -0.669336 31 6 0 7.625305 0.515416 -1.260763 32 1 0 -1.527376 -1.994835 1.021248 33 1 0 -0.315933 1.101868 1.117539 34 1 0 -1.683433 0.381060 1.987345 35 1 0 -0.090132 -2.060869 -1.669904 36 1 0 -1.751062 -2.613701 -1.398589 37 1 0 -0.399888 -3.460439 -0.633896 38 1 0 -1.005499 1.237556 -1.313767 39 1 0 -2.679806 0.034331 -2.543594 40 1 0 -5.973246 -1.219436 0.915810 41 1 0 -5.075234 -0.290672 -3.168998 42 1 0 -3.627206 1.983664 2.335886 43 1 0 3.062512 -1.175382 3.230306 44 1 0 -3.059329 4.354100 -1.027018 45 1 0 5.093021 -0.845597 2.293884 46 1 0 3.100966 -0.226722 -1.443282 47 1 0 7.228191 -0.204199 1.274672 48 1 0 5.256848 0.414167 -2.482591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531197 4.239820 6.277935 0.000000 5 N 4.945542 3.359673 6.046257 2.975118 0.000000 6 N 2.557852 5.327962 8.662614 3.073739 4.835199 7 N 5.860523 4.481385 6.295270 2.843517 1.349886 8 N 7.010917 4.495441 5.886808 4.798696 2.184174 9 N 9.332349 12.796952 15.668549 9.447737 11.156248 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549318 2.879532 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824839 14 C 3.953266 4.165808 6.368738 2.795162 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204051 1.353378 3.579548 3.718635 3.279798 17 C 6.195071 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238449 9.915079 4.311582 5.640454 19 C 6.511873 2.334905 2.339247 4.849051 4.315471 20 C 7.345989 4.101542 2.349503 4.125909 4.593790 21 C 5.787712 3.382634 5.782995 4.211382 1.339997 22 C 1.711771 5.983410 10.096760 5.036580 5.778990 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608443 11.058024 5.102004 6.627968 25 C 6.977609 4.985267 6.169046 4.057946 2.083026 26 C 4.699343 8.692041 12.360454 6.455511 7.727475 27 C 4.960116 8.029120 10.981508 4.832911 6.760374 28 C 6.069808 9.960467 13.451355 7.375507 8.767240 29 C 6.275437 9.385653 12.190989 6.000449 7.924961 30 C 6.751812 10.277114 13.379027 7.184323 8.859902 31 C 8.175441 11.663980 14.630050 8.410162 10.109671 32 H 2.791835 2.402985 6.047852 3.294280 4.037422 33 H 3.250088 3.869024 7.398554 2.521121 2.072697 34 H 3.180969 2.292465 6.432267 3.337995 2.055081 35 H 4.379221 4.993499 6.931468 2.496352 5.172693 36 H 4.822955 3.996976 5.440109 3.071907 5.113216 37 H 3.908824 4.693903 7.047901 3.822059 5.900636 38 H 5.136280 4.527645 6.317096 0.971578 2.520604 39 H 6.388342 4.477896 4.487694 2.325495 3.902911 40 H 6.928410 2.574598 2.601859 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749119 5.421266 42 H 5.646092 2.967080 5.842489 4.860720 2.124471 43 H 2.444568 6.785607 11.052647 6.066242 6.574369 44 H 7.932416 5.979898 6.581462 4.657537 3.120478 45 H 4.431103 8.664123 12.603961 6.942956 7.931500 46 H 4.882446 7.410354 10.056519 3.923991 6.133666 47 H 6.770410 10.815448 14.444070 8.406137 9.655000 48 H 7.094788 9.861941 12.302540 6.169361 8.263003 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006207 2.252428 0.000000 9 N 7.585508 10.854534 12.937314 0.000000 10 C 3.196775 2.956979 4.400786 10.315149 0.000000 11 C 2.477391 4.453809 5.823917 10.000649 1.553921 12 C 3.553950 2.418860 3.593681 10.379715 1.543397 13 C 4.630224 3.287095 4.147057 11.736191 1.526371 14 C 2.979522 5.374656 6.881580 10.003982 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498293 4.074237 4.237976 12.852534 2.558660 17 C 5.430873 3.614865 4.528166 12.092976 2.539440 18 C 1.375147 6.044678 7.792496 6.845608 4.382225 19 C 6.820979 4.963680 4.701163 14.137773 3.846536 20 C 6.765933 4.582418 4.965882 13.439144 3.828558 21 C 6.060125 2.197218 1.319437 12.415125 3.519535 22 C 2.308266 6.444887 7.889259 7.756890 4.737818 23 C 7.342246 5.152167 5.027048 14.379169 4.311112 24 C 2.445947 6.802166 8.711645 5.379324 5.490865 25 C 6.489468 1.320549 1.351569 11.998673 4.057553 26 C 3.731691 7.951984 9.769124 4.820246 6.768388 27 C 2.814968 6.669965 8.763936 4.822621 5.558808 28 C 4.861303 8.836692 10.742518 3.501494 7.865930 29 C 4.196094 7.698742 9.834028 3.503585 6.848632 30 C 5.051787 8.727535 10.776758 2.586531 7.905594 31 C 6.444747 9.874026 11.947976 1.159155 9.223299 32 H 3.318409 4.921195 5.907133 10.901388 2.133739 33 H 2.985774 2.712142 4.198051 9.402965 2.148451 34 H 3.949872 3.294604 3.911755 10.982072 2.193796 35 H 2.718792 5.308818 7.079711 9.189165 2.805568 36 H 4.010090 5.448758 6.768450 10.944742 2.747876 37 H 3.225037 6.382739 7.832262 10.058228 3.485085 38 H 3.773029 2.024604 4.126100 9.661800 1.926789 39 H 5.186648 3.566813 4.905369 11.372579 2.703402 40 H 7.562747 5.763728 5.178329 14.988817 4.705343 41 H 7.497762 5.193961 5.610033 13.831181 4.698599 42 H 6.362313 3.221417 2.146823 12.977258 3.912257 43 H 3.347241 7.273898 8.612719 7.729491 5.746106 44 H 7.221947 2.096436 2.142938 12.241764 4.891885 45 H 4.092404 8.317037 9.970009 5.620680 7.051850 46 H 2.430333 5.958719 8.113044 5.641334 4.786993 47 H 5.825668 9.765933 11.604328 3.480340 8.839159 48 H 4.823140 7.873947 10.074403 3.484222 7.183025 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377675 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868139 5.811505 20 C 4.706361 4.807467 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430299 5.995368 5.368447 22 C 3.902421 4.462682 6.132465 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167173 6.493392 24 C 4.915482 5.510374 6.982251 5.285701 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626779 8.271413 6.570699 4.715975 27 C 5.182513 5.790654 6.990126 5.292929 4.101858 28 C 7.329471 7.762128 9.367884 7.628172 5.958463 29 C 6.539927 7.059292 8.253778 6.554726 5.483567 30 C 7.503860 7.955999 9.365213 7.626014 6.284214 31 C 8.875243 9.282544 10.661068 8.923807 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616621 34 H 2.714769 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747834 3.732110 39 H 3.706561 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721827 3.413911 5.319530 6.971027 42 H 4.941631 2.860260 3.751070 6.231000 5.505679 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007911 45 H 6.334633 6.780271 8.538391 6.894977 4.845080 46 H 4.522985 5.212835 6.146656 4.512148 3.689293 47 H 8.269177 8.652928 10.348887 8.608956 6.854175 48 H 6.998265 7.509678 8.503008 6.866298 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188429 6.811806 4.132500 4.810810 22 C 6.622635 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707618 1.466548 9.219152 9.076530 25 C 4.522280 4.151358 7.325870 5.119932 4.784045 26 C 9.083251 9.060680 2.503737 10.444413 10.427691 27 C 8.064154 7.478006 2.472178 9.355022 8.845359 28 C 10.270701 10.044786 3.769000 11.622412 11.422488 29 C 9.377980 8.637886 3.748474 10.650257 9.992459 30 C 10.408284 9.860956 4.259105 11.721411 11.230589 31 C 11.749465 11.073406 5.686460 13.046651 12.431126 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454788 3.602473 5.440110 5.705744 34 H 2.947728 4.203390 4.621987 4.235532 5.205814 35 H 4.576338 3.790134 4.033837 5.595134 4.953738 36 H 3.408774 2.926060 5.315650 4.184048 3.783260 37 H 4.576535 4.561199 4.306005 5.529207 5.512101 38 H 3.955208 2.860595 4.879348 5.003842 4.168835 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338359 4.694712 7.039721 4.004208 5.209356 43 H 7.534223 8.247873 2.209275 8.878391 9.507500 44 H 5.391296 4.667080 8.066024 5.860548 5.182449 45 H 9.207990 9.454517 2.733927 10.574684 10.798330 46 H 7.300210 6.520121 2.654666 8.544063 7.873887 47 H 11.200696 11.071986 4.642849 12.562484 12.449440 48 H 9.714068 8.717981 4.613319 10.928749 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858225 2.533826 9.730171 0.000000 25 C 2.084630 7.647177 5.213027 8.084704 0.000000 26 C 8.895709 3.025001 11.030072 1.398391 9.195957 27 C 8.066112 3.762969 9.672811 1.398285 7.950542 28 C 9.966192 4.404187 12.122375 2.416914 10.061409 29 C 9.230845 4.943140 10.896724 2.417045 8.932958 30 C 10.122823 5.206367 12.067119 2.792795 9.945919 31 C 11.372091 6.610484 13.330352 4.220170 11.050845 32 H 4.770404 4.224607 4.818672 5.677302 5.910398 33 H 3.242548 3.771763 6.090677 4.619549 3.878422 34 H 2.644511 4.386054 5.191173 5.900086 4.125571 35 H 6.310423 4.835705 5.722493 4.811630 6.487973 36 H 5.977258 5.788443 4.312071 6.337263 6.423218 37 H 6.866087 4.695515 5.916392 5.335327 7.509513 38 H 3.744334 5.583936 5.055370 5.570199 3.224896 39 H 4.676436 7.180687 3.364805 7.310547 4.233837 40 H 4.580507 8.491045 2.155722 9.946757 5.813585 41 H 5.645336 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805485 4.890336 8.200928 3.141137 43 H 7.495848 1.076215 9.760847 2.939877 8.430384 44 H 3.125130 8.496502 5.740729 8.695983 1.076922 45 H 9.011410 2.729074 11.279737 2.155586 9.531843 46 H 7.465949 4.019540 8.764765 2.137951 7.245621 47 H 10.812153 5.065277 13.112438 3.397100 10.965716 48 H 9.584036 5.880748 11.042287 3.397311 9.067849 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684656 4.935899 6.782478 6.166457 6.994945 34 H 6.905704 6.393494 8.135138 7.704003 8.492353 35 H 6.155317 4.567249 7.079536 5.745946 6.908922 36 H 7.641655 6.262142 8.679879 7.488430 8.617474 37 H 6.510027 5.477909 7.585306 6.716351 7.679746 38 H 6.878410 5.241791 7.733330 6.315608 7.492533 39 H 8.692002 6.902673 9.568022 7.970184 9.251660 40 H 11.115097 10.188888 12.341809 11.511539 12.528674 41 H 11.112965 9.373988 12.033264 10.441320 11.732308 42 H 9.172732 8.566335 10.323567 9.787267 10.608100 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810032 8.420398 10.573008 9.292858 10.339642 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310446 3.326625 0.000000 34 H 9.860064 2.569548 1.773748 0.000000 35 H 8.144483 3.051610 4.221816 4.677296 0.000000 36 H 9.885677 2.507716 4.711258 4.520809 1.771418 37 H 8.977979 2.481677 4.887659 4.824469 1.768631 38 H 8.661125 4.021567 2.530842 3.477142 3.441561 39 H 10.395789 4.260717 4.486806 4.652138 3.443779 40 H 13.880482 4.514214 6.118361 4.702369 6.481123 41 H 12.868365 5.748881 6.554732 6.208334 5.498374 42 H 11.904228 4.686792 3.636820 2.543240 6.701902 43 H 6.621751 5.159313 4.589504 5.146986 5.893667 44 H 11.355683 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838861 5.867981 6.893402 6.637287 46 H 4.588434 5.533686 4.471930 5.918537 3.687622 47 H 2.665328 8.940389 7.657958 8.959212 8.104049 48 H 2.666965 8.006614 6.670065 8.255236 5.947812 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030789 4.588942 2.400736 0.000000 40 H 5.012710 6.203709 5.973804 4.938234 0.000000 41 H 4.425035 6.191366 4.726532 2.496964 4.284237 42 H 6.213050 6.990954 4.555215 5.339175 4.216678 43 H 6.831246 5.669370 6.558932 8.232591 9.327581 44 H 7.099288 8.264029 3.743432 4.593958 6.582538 45 H 7.975087 6.751396 7.385569 9.197409 11.158007 46 H 5.407572 4.834047 4.361645 5.890345 9.428262 47 H 9.673624 8.510777 8.750562 10.620945 13.245280 48 H 7.710632 7.101331 6.423482 7.945973 11.846215 41 42 43 44 45 41 H 0.000000 42 H 6.129693 0.000000 43 H 10.390222 7.451972 0.000000 44 H 5.497805 4.153381 9.283152 0.000000 45 H 11.556143 9.167816 2.260224 10.223799 0.000000 46 H 8.356580 8.027217 4.769053 7.688071 4.279919 47 H 13.081588 11.124413 4.703253 11.485161 2.451354 48 H 10.378818 10.227779 6.322893 9.316682 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462938811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064619557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2393 755. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000003403 -0.000002138 2 9 0.000000221 -0.000003823 -0.000001388 3 9 0.000000463 -0.000000414 -0.000001531 4 8 -0.000000023 0.000001510 0.000000519 5 7 -0.000000563 -0.000001986 0.000002769 6 7 0.000000410 0.000000298 -0.000001252 7 7 -0.000001116 -0.000000245 0.000003952 8 7 -0.000001177 -0.000002399 0.000004866 9 7 -0.000000201 0.000005698 0.000001762 10 6 0.000000027 -0.000000340 -0.000000250 11 6 0.000000529 -0.000000693 -0.000002073 12 6 -0.000000379 -0.000001948 0.000001304 13 6 0.000000143 -0.000000367 -0.000000670 14 6 0.000000906 0.000001015 -0.000003490 15 6 0.000000376 -0.000001183 -0.000001712 16 6 0.000000195 -0.000002104 -0.000000991 17 6 0.000000120 0.000001289 -0.000000404 18 6 0.000000227 -0.000000581 -0.000001044 19 6 0.000000385 -0.000002152 -0.000001389 20 6 0.000000278 0.000001338 -0.000000654 21 6 -0.000001195 -0.000003322 0.000003528 22 6 0.000000354 -0.000002567 -0.000001496 23 6 0.000000157 -0.000000379 -0.000001485 24 6 0.000000178 0.000000744 -0.000000397 25 6 -0.000001446 -0.000000741 0.000005151 26 6 0.000000073 0.000000070 -0.000000402 27 6 0.000000069 0.000002729 0.000000016 28 6 -0.000000039 0.000001297 0.000000320 29 6 -0.000000119 0.000003975 0.000000624 30 6 -0.000000022 0.000003323 0.000000679 31 6 -0.000000160 0.000004588 0.000001294 32 1 0.000000606 -0.000002022 -0.000002778 33 1 -0.000000508 -0.000001724 0.000001726 34 1 -0.000000303 -0.000003513 0.000000610 35 1 0.000000819 0.000002374 -0.000002813 36 1 0.000001004 0.000001367 -0.000003672 37 1 0.000001262 0.000000771 -0.000004817 38 1 -0.000000449 0.000001490 0.000001870 39 1 0.000000068 0.000002649 0.000000106 40 1 0.000000315 -0.000003514 -0.000001896 41 1 0.000000229 0.000002670 -0.000000515 42 1 -0.000000926 -0.000004698 0.000002880 43 1 0.000000222 -0.000003507 -0.000001387 44 1 -0.000001558 0.000000319 0.000006241 45 1 0.000000148 -0.000001432 -0.000000816 46 1 0.000000128 0.000003213 0.000000009 47 1 -0.000000013 0.000000824 0.000000235 48 1 -0.000000050 0.000005508 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000035 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.77D-11 DEPred=-8.32D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.99023074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 -0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97345 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00003 0.00003 -3.03715 D90 0.10460 0.00000 0.00000 0.00003 0.00003 0.10464 D91 0.10997 0.00000 0.00000 0.00004 0.00004 0.11000 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.004145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589743 2.604817 2 9 0 -3.553209 -0.922567 1.742788 3 9 0 -6.929473 -0.949137 -1.488804 4 8 0 -0.781923 0.296163 -1.225501 5 7 0 -2.162953 1.985911 0.796588 6 7 0 1.557647 -1.052120 0.242966 7 7 0 -1.952312 2.722391 -0.314906 8 7 0 -3.769990 3.465095 0.788664 9 7 0 8.637552 0.813727 -1.740334 10 6 0 -1.499927 -0.193395 -0.121946 11 6 0 -0.867511 -1.557396 0.270764 12 6 0 -1.362001 0.809634 1.042950 13 6 0 -2.968105 -0.399166 -0.485152 14 6 0 -0.773082 -2.484154 -0.937950 15 6 0 0.486261 -1.378417 0.890781 16 6 0 -3.928669 -0.756600 0.453170 17 6 0 -3.409645 -0.235987 -1.795243 18 6 0 2.649077 -0.943740 1.072461 19 6 0 -5.261913 -0.947322 0.151719 20 6 0 -4.738706 -0.418104 -2.151152 21 6 0 -3.256388 2.432422 1.429533 22 6 0 2.388542 -1.197905 2.391559 23 6 0 -5.642528 -0.770698 -1.166581 24 6 0 3.943389 -0.573156 0.490923 25 6 0 -2.940960 3.596729 -0.270638 26 6 0 5.117473 -0.564233 1.250491 27 6 0 4.009602 -0.218067 -0.859902 28 6 0 6.324765 -0.207236 0.682291 29 6 0 5.212679 0.139732 -1.438533 30 6 0 6.379292 0.147880 -0.669327 31 6 0 7.625291 0.515451 -1.260751 32 1 0 -1.527383 -1.994836 1.021251 33 1 0 -0.315918 1.101862 1.117517 34 1 0 -1.683418 0.381067 1.987334 35 1 0 -0.090134 -2.060893 -1.669897 36 1 0 -1.751067 -2.613715 -1.398582 37 1 0 -0.399900 -3.460455 -0.633881 38 1 0 -1.005500 1.237535 -1.313790 39 1 0 -2.679809 0.034301 -2.543601 40 1 0 -5.973247 -1.219407 0.915827 41 1 0 -5.075240 -0.290696 -3.168995 42 1 0 -3.627169 1.983693 2.335888 43 1 0 3.062510 -1.175402 3.230307 44 1 0 -3.059318 4.354087 -1.027051 45 1 0 5.093030 -0.845684 2.293866 46 1 0 3.100944 -0.226642 -1.443256 47 1 0 7.228196 -0.204261 1.274659 48 1 0 5.256822 0.414270 -2.482561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531207 4.239819 6.277935 0.000000 5 N 4.945553 3.359666 6.046258 2.975119 0.000000 6 N 2.557851 5.327954 8.662612 3.073735 4.835183 7 N 5.860538 4.481373 6.295260 2.843515 1.349886 8 N 7.010925 4.495434 5.886819 4.798701 2.184174 9 N 9.332348 12.796934 15.668543 9.447721 11.156204 10 C 3.792632 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549328 2.879529 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824840 14 C 3.953261 4.165815 6.368742 2.795161 4.992178 15 C 1.744967 4.153436 7.799988 2.981804 4.283213 16 C 5.204051 1.353377 3.579548 3.718636 3.279795 17 C 6.195073 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238440 9.915076 4.311583 5.640443 19 C 6.511871 2.334905 2.339247 4.849051 4.315468 20 C 7.345989 4.101543 2.349503 4.125910 4.593795 21 C 5.787717 3.382630 5.783009 4.211388 1.339997 22 C 1.711771 5.983404 10.096758 5.036587 5.778991 23 C 7.455128 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058020 5.102000 6.627946 25 C 6.977622 4.985255 6.169041 4.057948 2.083026 26 C 4.699344 8.692036 12.360453 6.455516 7.727475 27 C 4.960115 8.029099 10.981501 4.832888 6.760319 28 C 6.069808 9.960459 13.451354 7.375507 8.767230 29 C 6.275435 9.385631 12.190981 6.000425 7.924903 30 C 6.751811 10.277098 13.379022 7.184311 8.859866 31 C 8.175440 11.663962 14.630045 8.410148 10.109630 32 H 2.791835 2.402987 6.047846 3.294280 4.037421 33 H 3.250104 3.869022 7.398555 2.521120 2.072698 34 H 3.180974 2.292463 6.432269 3.337995 2.055081 35 H 4.379216 4.993505 6.931476 2.496352 5.172693 36 H 4.822951 3.996987 5.440115 3.071903 5.113216 37 H 3.908814 4.693910 7.047903 3.822058 5.900636 38 H 5.136296 4.527641 6.317091 0.971578 2.520606 39 H 6.388346 4.477896 4.487694 2.325495 3.902919 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294218 5.180873 2.587425 4.749120 5.421273 42 H 5.646092 2.967084 5.842514 4.860728 2.124471 43 H 2.444569 6.785601 11.052644 6.066251 6.574372 44 H 7.932430 5.979885 6.581451 4.657538 3.120478 45 H 4.431104 8.664125 12.603963 6.942970 7.931523 46 H 4.882443 7.410327 10.056507 3.923952 6.133588 47 H 6.770411 10.815443 14.444071 8.406143 9.655004 48 H 7.094786 9.861915 12.302530 6.169327 8.262926 6 7 8 9 10 6 N 0.000000 7 N 5.184397 0.000000 8 N 7.006192 2.252427 0.000000 9 N 7.585508 10.854495 12.937259 0.000000 10 C 3.196768 2.956974 4.400789 10.315133 0.000000 11 C 2.477391 4.453805 5.823918 10.000648 1.553920 12 C 3.553934 2.418860 3.593681 10.379679 1.543397 13 C 4.630220 3.287087 4.147064 11.736178 1.526371 14 C 2.979527 5.374652 6.881585 10.003993 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074225 4.237976 12.852521 2.558660 17 C 5.430870 3.614861 4.528182 12.092967 2.539440 18 C 1.375147 6.044674 7.792482 6.845608 4.382221 19 C 6.820975 4.963668 4.701165 14.137761 3.846536 20 C 6.765931 4.582412 4.965900 13.439138 3.828558 21 C 6.060108 2.197218 1.319437 12.415073 3.519539 22 C 2.308266 6.444897 7.889256 7.756889 4.737820 23 C 7.342244 5.152157 5.027059 14.379162 4.311112 24 C 2.445947 6.802153 8.711621 5.379324 5.490858 25 C 6.489457 1.320549 1.351569 11.998627 4.057552 26 C 3.731689 7.951995 9.769123 4.820246 6.768389 27 C 2.814969 6.669913 8.763875 4.822622 5.558786 28 C 4.861302 8.836692 10.742505 3.501494 7.865927 29 C 4.196095 7.698686 9.833961 3.503585 6.848610 30 C 5.051786 8.727506 10.776715 2.586531 7.905580 31 C 6.444746 9.873991 11.947926 1.159155 9.223283 32 H 3.318410 4.921190 5.907133 10.901389 2.133739 33 H 2.985754 2.712146 4.198050 9.402923 2.148450 34 H 3.949854 3.294604 3.911755 10.982036 2.193795 35 H 2.718796 5.308815 7.079718 9.189173 2.805569 36 H 4.010093 5.448751 6.768458 10.944750 2.747876 37 H 3.225047 6.382736 7.832265 10.058251 3.485085 38 H 3.773026 2.024603 4.126105 9.661780 1.926788 39 H 5.186646 3.566814 4.905388 11.372572 2.703401 40 H 7.562743 5.763714 5.178327 14.988805 4.705344 41 H 7.497761 5.193958 5.610054 13.831178 4.698599 42 H 6.362295 3.221417 2.146823 12.977203 3.912265 43 H 3.347241 7.273911 8.612717 7.729489 5.746109 44 H 7.221938 2.096436 2.142938 12.241719 4.891882 45 H 4.092401 8.317073 9.970034 5.620681 7.051859 46 H 2.430334 5.958638 8.112960 5.641334 4.786959 47 H 5.825666 9.765948 11.604330 3.480340 8.839161 48 H 4.823142 7.873866 10.074313 3.484221 7.182996 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857121 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377663 5.854525 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868145 5.811502 20 C 4.706358 4.807469 2.431242 4.633205 6.121750 21 C 4.792507 2.524201 3.430308 5.995374 5.368442 22 C 3.902421 4.462682 6.132465 4.768221 2.429732 23 C 5.048331 5.069753 2.784766 5.167177 6.493390 24 C 4.915481 5.510354 6.982245 5.285706 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151977 26 C 6.145427 6.626776 8.271413 6.570693 4.715974 27 C 5.182513 5.790607 6.990110 5.292949 4.101858 28 C 7.329470 7.762118 9.367882 7.628170 5.958462 29 C 6.539927 7.059245 8.253761 6.554745 5.483567 30 C 7.503859 7.955968 9.365203 7.626022 6.284214 31 C 8.875242 9.282511 10.661057 8.923816 7.692957 32 H 1.090878 2.809426 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616618 34 H 2.714766 1.085744 2.893506 4.194698 3.000953 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421655 2.686494 3.747832 3.732116 39 H 3.706558 3.898860 2.123256 3.543492 4.880035 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941635 2.860260 3.751086 6.231010 5.505672 43 H 4.934560 5.319887 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007911 45 H 6.334629 6.780287 8.538397 6.894961 4.845078 46 H 4.522986 5.212769 6.146632 4.512180 3.689293 47 H 8.269175 8.652928 10.348888 8.608949 6.854174 48 H 6.998265 7.509618 8.502985 6.866326 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402221 4.188445 6.811790 4.132507 4.810828 22 C 6.622632 7.216202 1.368392 7.975534 8.487754 23 C 2.358199 2.380525 8.590342 1.383466 1.382244 24 C 7.874285 7.707616 1.466548 9.219146 9.076528 25 C 4.522271 4.151361 7.325864 5.119923 4.784047 26 C 9.083248 9.060683 2.503737 10.444411 10.427693 27 C 8.064138 7.477995 2.472177 9.355009 8.845351 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377963 8.637874 3.748474 10.650242 9.992450 30 C 10.408273 9.860950 4.259104 11.721401 11.230584 31 C 11.749452 11.073399 5.686460 13.046640 12.431121 32 H 2.760818 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602459 5.440109 5.705746 34 H 2.947728 4.203392 4.621971 4.235532 5.205816 35 H 4.576346 3.790138 4.033837 5.595143 4.953744 36 H 3.408784 2.926057 5.315651 4.184058 3.783259 37 H 4.576540 4.561196 4.306010 5.529211 5.512099 38 H 3.955204 2.860591 4.879353 5.003836 4.168830 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338373 4.694735 7.039700 4.004227 5.209382 43 H 7.534220 8.247875 2.209274 8.878387 9.507501 44 H 5.391284 4.667079 8.066021 5.860534 5.182446 45 H 9.207994 9.454524 2.733926 10.574686 10.798335 46 H 7.300187 6.520103 2.654665 8.544045 7.873873 47 H 11.200695 11.071990 4.642849 12.562483 12.449444 48 H 9.714046 8.717964 4.613319 10.928731 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780119 0.000000 23 C 4.763764 8.794371 0.000000 24 C 7.858198 2.533826 9.730167 0.000000 25 C 2.084631 7.647183 5.213023 8.084688 0.000000 26 C 8.895704 3.025002 11.030072 1.398391 9.195965 27 C 8.066053 3.762967 9.672801 1.398286 7.950485 28 C 9.966176 4.404188 12.122373 2.416914 10.061406 29 C 9.230781 4.943139 10.896713 2.417045 8.932896 30 C 10.122780 5.206366 12.067113 2.792794 9.945884 31 C 11.372043 6.610484 13.330345 4.220170 11.050804 32 H 4.770405 4.224608 4.818666 5.677302 5.910395 33 H 3.242546 3.771766 6.090678 4.619524 3.878425 34 H 2.644511 4.386047 5.191175 5.900063 4.125571 35 H 6.310429 4.835701 5.722501 4.811633 6.487976 36 H 5.977268 5.788442 4.312077 6.337266 6.423217 37 H 6.866091 4.695512 5.916393 5.335339 7.509512 38 H 3.744339 5.583950 5.055364 5.570196 3.224898 39 H 4.676454 7.180691 3.364805 7.310546 4.233846 40 H 4.580510 8.491041 2.155721 9.946751 5.813573 41 H 5.645357 9.351515 2.135856 9.737065 5.297896 42 H 1.077179 6.805472 4.890361 8.200898 3.141137 43 H 7.495843 1.076215 9.760846 2.939876 8.430392 44 H 3.125130 8.496511 5.740720 8.695969 1.076922 45 H 9.011428 2.729076 11.279740 2.155586 9.531878 46 H 7.465869 4.019536 8.764750 2.137951 7.245536 47 H 10.812150 5.065278 13.112439 3.397099 10.965729 48 H 9.583954 5.880746 11.042273 3.397311 9.067761 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684654 4.935841 6.782466 6.166399 6.994908 34 H 6.905696 6.393449 8.135124 7.703957 8.492321 35 H 6.155309 4.567268 7.079532 5.745964 6.908929 36 H 7.641650 6.262158 8.679876 7.488446 8.617480 37 H 6.510020 5.477945 7.585306 6.716387 7.679765 38 H 6.878422 5.241759 7.733336 6.315574 7.492518 39 H 8.692007 6.902662 9.568024 7.970173 9.251655 40 H 11.115094 10.188875 12.341804 11.511525 12.528664 41 H 11.112968 9.373982 12.033266 10.441314 11.732306 42 H 9.172719 8.566277 10.323544 9.787204 10.608053 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810045 8.420342 10.573010 9.292795 10.339609 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310406 3.326628 0.000000 34 H 9.860030 2.569548 1.773748 0.000000 35 H 8.144491 3.051610 4.221810 4.677292 0.000000 36 H 9.885685 2.507716 4.711255 4.520810 1.771418 37 H 8.978000 2.481677 4.887657 4.824467 1.768631 38 H 8.661107 4.021567 2.530846 3.477144 3.441560 39 H 10.395783 4.260710 4.486809 4.652141 3.443779 40 H 13.880471 4.514212 6.118361 4.702370 6.481133 41 H 12.868363 5.748873 6.554735 6.208337 5.498379 42 H 11.904176 4.686797 3.636816 2.543240 6.701911 43 H 6.621749 5.159314 4.589509 5.146981 5.893663 44 H 11.355643 6.844793 4.764702 5.173443 7.097977 45 H 4.571688 6.838857 5.868003 6.893412 6.637269 46 H 4.588434 5.533689 4.471849 5.918477 3.687658 47 H 2.665327 8.940388 7.657958 8.959207 8.104039 48 H 2.666965 8.006618 6.669991 8.255180 5.947840 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785409 0.000000 39 H 3.030778 4.588936 2.400733 0.000000 40 H 5.012722 6.203715 5.973798 4.938234 0.000000 41 H 4.425031 6.191362 4.726528 2.496964 4.284237 42 H 6.213066 6.990961 4.555222 5.339197 4.216694 43 H 6.831244 5.669366 6.558947 8.232595 9.327575 44 H 7.099283 8.264028 3.743432 4.593964 6.582522 45 H 7.975072 6.751371 7.385597 9.197417 11.158008 46 H 5.407599 4.834102 4.361588 5.890327 9.428244 47 H 9.673617 8.510768 8.750576 10.620950 13.245278 48 H 7.710656 7.101381 6.423431 7.945956 11.846197 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.390223 7.451958 0.000000 44 H 5.497806 4.153381 9.283164 0.000000 45 H 11.556149 9.167825 2.260232 10.223839 0.000000 46 H 8.356570 8.027142 4.769048 7.687986 4.279918 47 H 13.081593 11.124402 4.703256 11.485180 2.451355 48 H 10.378809 10.227700 6.322889 9.316591 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470258840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071939566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1708. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1708. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2327 2220. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003526 -0.000002004 2 9 0.000000181 -0.000003790 -0.000001385 3 9 0.000000278 -0.000000420 -0.000001642 4 8 -0.000000144 0.000001458 0.000000550 5 7 -0.000001167 -0.000001907 0.000003047 6 7 0.000000269 0.000000144 -0.000001239 7 7 -0.000000863 -0.000000345 0.000004011 8 7 -0.000001568 -0.000002676 0.000004974 9 7 -0.000000387 0.000005604 0.000001847 10 6 0.000000016 -0.000000403 -0.000000129 11 6 0.000000489 -0.000000740 -0.000002153 12 6 -0.000000424 -0.000002004 0.000001156 13 6 0.000000069 -0.000000462 -0.000000415 14 6 0.000000928 0.000001091 -0.000003400 15 6 0.000000509 -0.000000995 -0.000001921 16 6 0.000000235 -0.000002072 -0.000001310 17 6 0.000000216 0.000001358 -0.000000285 18 6 0.000000256 -0.000000546 -0.000001101 19 6 0.000000256 -0.000002150 -0.000001596 20 6 0.000000137 0.000001346 -0.000000774 21 6 -0.000000702 -0.000003225 0.000003369 22 6 0.000000201 -0.000002528 -0.000001401 23 6 0.000000494 -0.000000445 -0.000000905 24 6 0.000000077 0.000000737 -0.000000528 25 6 -0.000001273 -0.000000567 0.000005141 26 6 0.000000072 0.000000110 -0.000000361 27 6 0.000000069 0.000002649 0.000000149 28 6 0.000000015 0.000001349 0.000000260 29 6 -0.000000092 0.000003954 0.000000546 30 6 -0.000000236 0.000003233 0.000000799 31 6 0.000000275 0.000004763 0.000001084 32 1 0.000000689 -0.000002034 -0.000002803 33 1 -0.000000497 -0.000001725 0.000001709 34 1 -0.000000261 -0.000003417 0.000000601 35 1 0.000000799 0.000002348 -0.000002802 36 1 0.000000986 0.000001351 -0.000003704 37 1 0.000001268 0.000000752 -0.000004841 38 1 -0.000000387 0.000001527 0.000001879 39 1 0.000000105 0.000002685 -0.000000003 40 1 0.000000420 -0.000003508 -0.000001938 41 1 0.000000236 0.000002692 -0.000000566 42 1 -0.000000869 -0.000004666 0.000002709 43 1 0.000000219 -0.000003508 -0.000001345 44 1 -0.000001612 0.000000387 0.000006222 45 1 0.000000158 -0.000001381 -0.000000748 46 1 0.000000132 0.000003186 -0.000000027 47 1 -0.000000003 0.000000856 0.000000268 48 1 -0.000000038 0.000005463 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000063 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 5.09D-11 DEPred=-1.00D-11 R=-5.07D+00 Trust test=-5.07D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.75520634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12704 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99095 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23090 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85143 0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00003 -0.00003 1.85357 D64 -1.27817 -0.00000 0.00000 -0.00004 -0.00004 -1.27821 D65 -2.27088 -0.00000 0.00000 -0.00004 -0.00004 -2.27091 D66 0.88053 -0.00000 0.00000 -0.00004 -0.00004 0.88049 D67 -0.17794 -0.00000 0.00000 -0.00004 -0.00004 -0.17798 D68 2.97347 -0.00000 0.00000 -0.00004 -0.00004 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00008 -0.00008 -3.03723 D90 0.10464 -0.00000 0.00000 -0.00008 -0.00008 0.10456 D91 0.11000 -0.00000 0.00000 -0.00009 -0.00009 0.10992 D92 -3.03139 -0.00000 0.00000 -0.00009 -0.00009 -3.03148 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.641617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589687 2.604817 2 9 0 -3.553222 -0.922629 1.742770 3 9 0 -6.929458 -0.949157 -1.488851 4 8 0 -0.781926 0.296214 -1.225466 5 7 0 -2.162998 1.985908 0.796634 6 7 0 1.557659 -1.052107 0.242959 7 7 0 -1.952333 2.722422 -0.314834 8 7 0 -3.770061 3.465064 0.788698 9 7 0 8.637592 0.813608 -1.740372 10 6 0 -1.499934 -0.193374 -0.121927 11 6 0 -0.867501 -1.557374 0.270761 12 6 0 -1.362035 0.809636 1.042988 13 6 0 -2.968106 -0.399157 -0.485151 14 6 0 -0.773066 -2.484112 -0.937967 15 6 0 0.486270 -1.378389 0.890776 16 6 0 -3.928672 -0.756632 0.453152 17 6 0 -3.409638 -0.235945 -1.795240 18 6 0 2.649088 -0.943714 1.072455 19 6 0 -5.261911 -0.947366 0.151685 20 6 0 -4.738693 -0.418070 -2.151165 21 6 0 -3.256460 2.432384 1.429557 22 6 0 2.388548 -1.197855 2.391556 23 6 0 -5.642518 -0.770708 -1.166611 24 6 0 3.943404 -0.573154 0.490912 25 6 0 -2.940998 3.596742 -0.270572 26 6 0 5.117471 -0.564132 1.250506 27 6 0 4.009642 -0.218190 -0.859945 28 6 0 6.324769 -0.207166 0.682299 29 6 0 5.212724 0.139577 -1.438583 30 6 0 6.379321 0.147821 -0.669352 31 6 0 7.625326 0.515359 -1.260783 32 1 0 -1.527365 -1.994833 1.021244 33 1 0 -0.315958 1.101877 1.117575 34 1 0 -1.683460 0.381050 1.987361 35 1 0 -0.090128 -2.060832 -1.669912 36 1 0 -1.751052 -2.613681 -1.398596 37 1 0 -0.399868 -3.460412 -0.633916 38 1 0 -1.005501 1.237589 -1.313732 39 1 0 -2.679801 0.034377 -2.543585 40 1 0 -5.973246 -1.219485 0.915781 41 1 0 -5.075222 -0.290636 -3.169006 42 1 0 -3.627262 1.983623 2.335887 43 1 0 3.062515 -1.175347 3.230305 44 1 0 -3.059346 4.354119 -1.026968 45 1 0 5.093010 -0.845476 2.293909 46 1 0 3.100998 -0.226837 -1.443320 47 1 0 7.228186 -0.204114 1.274688 48 1 0 5.256886 0.414016 -2.482636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531179 4.239820 6.277936 0.000000 5 N 4.945523 3.359685 6.046255 2.975115 0.000000 6 N 2.557851 5.327973 8.662616 3.073743 4.835223 7 N 5.860496 4.481403 6.295283 2.843517 1.349886 8 N 7.010902 4.495455 5.886796 4.798689 2.184174 9 N 9.332350 12.796982 15.668557 9.447759 11.156318 10 C 3.792613 2.867908 5.649728 1.404646 2.456152 11 C 2.831935 3.127748 6.341410 2.383654 3.809160 12 C 3.549299 2.879537 6.363942 2.397084 1.444246 13 C 4.968416 2.362206 4.123375 2.410600 2.824838 14 C 3.953276 4.165795 6.368731 2.795165 4.992178 15 C 1.744968 4.153445 7.799993 2.981794 4.283221 16 C 5.204052 1.353378 3.579548 3.718636 3.279804 17 C 6.195068 3.606891 3.604398 2.740932 3.634357 18 C 2.534874 6.238462 9.915082 4.311579 5.640473 19 C 6.511877 2.334905 2.339247 4.849052 4.315475 20 C 7.345989 4.101542 2.349503 4.125909 4.593782 21 C 5.787700 3.382644 5.782979 4.211375 1.339997 22 C 1.711771 5.983419 10.096765 5.036566 5.778988 23 C 7.455133 3.585071 1.338618 4.976660 4.853898 24 C 3.973641 7.608461 11.058028 5.102009 6.628002 25 C 6.977586 4.985286 6.169054 4.057942 2.083026 26 C 4.699342 8.692051 12.360454 6.455503 7.727479 27 C 4.960118 8.029151 10.981518 4.832943 6.760457 28 C 6.069807 9.960481 13.451357 7.375505 8.767260 29 C 6.275438 9.385686 12.191000 6.000483 7.925050 30 C 6.751813 10.277139 13.379034 7.184340 8.859960 31 C 8.175443 11.664008 14.630058 8.410182 10.109736 32 H 2.791837 2.402981 6.047861 3.294280 4.037422 33 H 3.250058 3.869027 7.398553 2.521123 2.072697 34 H 3.180960 2.292468 6.432262 3.337996 2.055081 35 H 4.379230 4.993487 6.931453 2.496354 5.172692 36 H 4.822962 3.996955 5.440099 3.071916 5.113213 37 H 3.908842 4.693891 7.047898 3.822060 5.900636 38 H 5.136253 4.527651 6.317104 0.971578 2.520600 39 H 6.388337 4.477897 4.487694 2.325495 3.902899 40 H 6.928415 2.574597 2.601860 5.816535 4.980635 41 H 8.294219 5.180873 2.587424 4.749119 5.421255 42 H 5.646089 2.967081 5.842458 4.860712 2.124470 43 H 2.444567 6.785617 11.052653 6.066227 6.574365 44 H 7.932390 5.979919 6.581478 4.657535 3.120478 45 H 4.431102 8.664124 12.603959 6.942934 7.931471 46 H 4.882450 7.410393 10.056534 3.924046 6.133782 47 H 6.770409 10.815457 14.444069 8.406128 9.655002 48 H 7.094790 9.861981 12.302554 6.169409 8.263119 6 7 8 9 10 6 N 0.000000 7 N 5.184424 0.000000 8 N 7.006230 2.252428 0.000000 9 N 7.585510 10.854596 12.937398 0.000000 10 C 3.196786 2.956983 4.400782 10.315175 0.000000 11 C 2.477391 4.453811 5.823915 10.000651 1.553921 12 C 3.553976 2.418860 3.593681 10.379772 1.543397 13 C 4.630231 3.287105 4.147050 11.736210 1.526371 14 C 2.979514 5.374660 6.881573 10.003964 2.538058 15 C 1.293832 4.921071 6.448706 8.841484 2.524844 16 C 5.498300 4.074253 4.237979 12.852556 2.558660 17 C 5.430876 3.614869 4.528146 12.092987 2.539440 18 C 1.375147 6.044684 7.792516 6.845609 4.382230 19 C 6.820985 4.963698 4.701164 14.137790 3.846536 20 C 6.765935 4.582424 4.965861 13.439152 3.828558 21 C 6.060151 2.197217 1.319437 12.415207 3.519530 22 C 2.308265 6.444872 7.889261 7.756891 4.737813 23 C 7.342249 5.152180 5.027037 14.379180 4.311111 24 C 2.445947 6.802188 8.711683 5.379325 5.490878 25 C 6.489485 1.320549 1.351569 11.998745 4.057554 26 C 3.731693 7.951972 9.769130 4.820246 6.768389 27 C 2.814967 6.670044 8.764026 4.822622 5.558841 28 C 4.861305 8.836696 10.742541 3.501495 7.865937 29 C 4.196094 7.698828 9.834128 3.503586 6.848666 30 C 5.051788 8.727584 10.776825 2.586532 7.905615 31 C 6.444749 9.874083 11.948054 1.159155 9.223323 32 H 3.318408 4.921199 5.907134 10.901386 2.133740 33 H 2.985807 2.712137 4.198052 9.403033 2.148451 34 H 3.949902 3.294604 3.911756 10.982132 2.193796 35 H 2.718787 5.308820 7.079703 9.189150 2.805567 36 H 4.010085 5.448766 6.768440 10.944727 2.747877 37 H 3.225020 6.382743 7.832257 10.058191 3.485085 38 H 3.773033 2.024603 4.126093 9.661833 1.926790 39 H 5.186650 3.566810 4.905343 11.372587 2.703402 40 H 7.562752 5.763747 5.178336 14.988836 4.705343 41 H 7.497763 5.193964 5.610005 13.831183 4.698599 42 H 6.362343 3.221417 2.146823 12.977345 3.912249 43 H 3.347241 7.273879 8.612720 7.729494 5.746101 44 H 7.221961 2.096436 2.142937 12.241835 4.891887 45 H 4.092408 8.316989 9.969977 5.620680 7.051838 46 H 2.430330 5.958839 8.113167 5.641334 4.787042 47 H 5.825671 9.765917 11.604330 3.480341 8.839159 48 H 4.823139 7.874068 10.074537 3.484222 7.183070 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061092 0.000000 15 C 1.499717 2.868250 3.845099 2.480495 0.000000 16 C 3.169419 3.064103 1.389564 3.857104 4.479934 17 C 3.532279 3.652596 1.392092 3.569410 4.868055 18 C 3.658646 4.377695 5.854532 4.257436 2.213533 19 C 4.438145 4.369269 2.442875 4.868128 5.811508 20 C 4.706364 4.807462 2.431242 4.633204 6.121753 21 C 4.792504 2.524201 3.430289 5.995361 5.368454 22 C 3.902420 4.462683 6.132464 4.768227 2.429731 23 C 5.048333 5.069749 2.784765 5.167165 6.493394 24 C 4.915482 5.510407 6.982260 5.285692 3.572124 25 C 5.581876 3.462155 4.001748 6.490157 6.151977 26 C 6.145431 6.626787 8.271413 6.570705 4.715977 27 C 5.182513 5.790725 6.990149 5.292899 4.101858 28 C 7.329474 7.762149 9.367889 7.628172 5.958464 29 C 6.539927 7.059365 8.253803 6.554697 5.483567 30 C 7.503861 7.956048 9.365229 7.625999 6.284215 31 C 8.875245 9.282598 10.661086 8.923790 7.692959 32 H 1.090878 2.809422 2.625099 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158548 2.616625 34 H 2.714773 1.085744 2.893502 4.194701 3.000975 35 H 2.150346 4.149356 3.528112 1.086882 2.712026 36 H 2.164070 4.222767 2.686953 1.088772 3.431149 37 H 2.158397 4.687332 3.998657 1.088525 2.728507 38 H 3.215817 2.421650 2.686504 3.747838 3.732101 39 H 3.706567 3.898851 2.123257 3.543506 4.880036 40 H 5.157407 5.039521 3.415613 5.663703 6.461518 41 H 5.580460 5.721822 3.413911 5.319532 6.971028 42 H 4.941628 2.860260 3.751051 6.230988 5.505690 43 H 4.934559 5.319883 7.125692 5.813694 3.485923 44 H 6.436927 4.441727 4.784927 7.210853 7.007909 45 H 6.334637 6.780252 8.538383 6.894999 4.845084 46 H 4.522984 5.212933 6.146690 4.512100 3.689292 47 H 8.269180 8.652935 10.348886 8.608964 6.854177 48 H 6.998264 7.509771 8.503040 6.866256 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609497 6.740383 0.000000 19 C 1.380141 2.779848 7.964404 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402214 4.188408 6.811831 4.132494 4.810787 22 C 6.622640 7.216197 1.368392 7.975544 8.487753 23 C 2.358199 2.380526 8.590348 1.383465 1.382244 24 C 7.874304 7.707621 1.466548 9.219162 9.076532 25 C 4.522294 4.151352 7.325880 5.119947 4.784042 26 C 9.083255 9.060677 2.503737 10.444417 10.427688 27 C 8.064178 7.478021 2.472178 9.355041 8.845370 28 C 10.270710 10.044786 3.769000 11.622419 11.422487 29 C 9.378005 8.637902 3.748475 10.650277 9.992470 30 C 10.408302 9.860964 4.259106 11.721426 11.230594 31 C 11.749485 11.073416 5.686462 13.046667 12.431133 32 H 2.760823 3.816965 4.306998 3.974941 4.781525 33 H 4.116700 4.454786 3.602496 5.440110 5.705742 34 H 2.947726 4.203385 4.622015 4.235529 5.205808 35 H 4.576325 3.790127 4.033836 5.595120 4.953729 36 H 3.408757 2.926066 5.315648 4.184030 3.783261 37 H 4.576527 4.561204 4.305996 5.529198 5.512104 38 H 3.955215 2.860599 4.879343 5.003849 4.168840 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628165 1.078836 3.401844 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338343 4.694683 7.039753 4.004187 5.209323 43 H 7.534228 8.247869 2.209275 8.878398 9.507499 44 H 5.391314 4.667080 8.066029 5.860569 5.182453 45 H 9.207987 9.454507 2.733928 10.574682 10.798322 46 H 7.300242 6.520146 2.654667 8.544089 7.873904 47 H 11.200699 11.071981 4.642849 12.562487 12.449435 48 H 9.714100 8.718004 4.613319 10.928774 10.035629 21 22 23 24 25 21 C 0.000000 22 C 6.780132 0.000000 23 C 4.763734 8.794375 0.000000 24 C 7.858266 2.533826 9.730176 0.000000 25 C 2.084630 7.647166 5.213034 8.084731 0.000000 26 C 8.895723 3.024999 11.030072 1.398391 9.195948 27 C 8.066200 3.762971 9.672823 1.398285 7.950626 28 C 9.966221 4.404186 12.122377 2.416915 10.061417 29 C 9.230941 4.943143 10.896737 2.417046 8.933052 30 C 10.122890 5.206368 12.067128 2.792796 9.945975 31 C 11.372167 6.610486 13.330362 4.220172 11.050911 32 H 4.770402 4.224608 4.818680 5.677300 5.910402 33 H 3.242550 3.771757 6.090676 4.619589 3.878419 34 H 2.644512 4.386065 5.191168 5.900124 4.125571 35 H 6.310416 4.835710 5.722479 4.811624 6.487969 36 H 5.977246 5.788446 4.312061 6.337256 6.423220 37 H 6.866082 4.695520 5.916388 5.335308 7.509513 38 H 3.744326 5.583916 5.055377 5.570205 3.224892 39 H 4.676412 7.180681 3.364805 7.310547 4.233823 40 H 4.580506 8.491053 2.155722 9.946768 5.813605 41 H 5.645309 9.351511 2.135856 9.737065 5.297881 42 H 1.077179 6.805504 4.890306 8.200977 3.141137 43 H 7.495856 1.076215 9.760851 2.939878 8.430370 44 H 3.125129 8.496486 5.740744 8.696004 1.076922 45 H 9.011388 2.729070 11.279733 2.155587 9.531797 46 H 7.466066 4.019544 8.764784 2.137951 7.245743 47 H 10.812164 5.065274 13.112437 3.397100 10.965702 48 H 9.584159 5.880751 11.042305 3.397311 9.067980 26 27 28 29 30 26 C 0.000000 27 C 2.408519 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711057 2.447256 2.448157 1.427377 32 H 6.800979 6.111774 8.060189 7.485671 8.364494 33 H 5.684664 4.935988 6.782501 6.166546 6.995005 34 H 6.905721 6.393563 8.135166 7.704075 8.492406 35 H 6.155326 4.567219 7.079540 5.745917 6.908910 36 H 7.641662 6.262117 8.679881 7.488405 8.617462 37 H 6.510032 5.477853 7.585301 6.716295 7.679714 38 H 6.878393 5.241838 7.733325 6.315659 7.492557 39 H 8.691995 6.902686 9.568017 7.970198 9.251665 40 H 11.115103 10.188907 12.341818 11.511560 12.528690 41 H 11.112960 9.373994 12.033259 10.441326 11.732309 42 H 9.172757 8.566424 10.323606 9.787364 10.608173 43 H 2.918225 4.306199 4.251119 5.305747 5.287656 44 H 9.810016 8.420480 10.573010 9.292951 10.339693 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143285 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310511 3.326620 0.000000 34 H 9.860121 2.569546 1.773748 0.000000 35 H 8.144470 3.051610 4.221825 4.677300 0.000000 36 H 9.885664 2.507715 4.711261 4.520806 1.771418 37 H 8.977944 2.481678 4.887663 4.824472 1.768630 38 H 8.661154 4.021567 2.530838 3.477139 3.441562 39 H 10.395796 4.260728 4.486803 4.652133 3.443778 40 H 13.880500 4.514215 6.118361 4.702367 6.481106 41 H 12.868367 5.748893 6.554729 6.208327 5.498367 42 H 11.904309 4.686786 3.636825 2.543241 6.701892 43 H 6.621753 5.159313 4.589494 5.146995 5.893672 44 H 11.355746 6.844803 4.764695 5.173444 7.097973 45 H 4.571688 6.838865 5.867954 6.893395 6.637311 46 H 4.588434 5.533681 4.472052 5.918626 3.687569 47 H 2.665329 8.940391 7.657963 8.959228 8.104060 48 H 2.666966 8.006609 6.670177 8.255323 5.947769 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923688 4.785411 0.000000 39 H 3.030805 4.588952 2.400737 0.000000 40 H 5.012688 6.203696 5.973812 4.938234 0.000000 41 H 4.425042 6.191373 4.726537 2.496964 4.284237 42 H 6.213029 6.990946 4.555207 5.339147 4.216662 43 H 6.831249 5.669376 6.558909 8.232583 9.327590 44 H 7.099294 8.264031 3.743430 4.593947 6.582564 45 H 7.975107 6.751427 7.385531 9.197395 11.158008 46 H 5.407533 4.833964 4.361727 5.890369 9.428287 47 H 9.673633 8.510785 8.750544 10.620936 13.245285 48 H 7.710595 7.101256 6.423558 7.945995 11.846241 41 42 43 44 45 41 H 0.000000 42 H 6.129657 0.000000 43 H 10.390220 7.451992 0.000000 44 H 5.497803 4.153381 9.283132 0.000000 45 H 11.556134 9.167809 2.260214 10.223743 0.000000 46 H 8.356592 8.027329 4.769059 7.688194 4.279919 47 H 13.081581 11.124437 4.703249 11.485139 2.451353 48 H 10.378829 10.227899 6.322898 9.316817 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892399 0.0624080 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2451813601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2053494376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000005 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1327 227. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000003388 -0.000002197 2 9 0.000000248 -0.000003813 -0.000001437 3 9 0.000000656 -0.000000397 -0.000001440 4 8 0.000000094 0.000001413 0.000000496 5 7 -0.000000462 -0.000001906 0.000002903 6 7 0.000000479 0.000000308 -0.000001398 7 7 -0.000001029 -0.000000298 0.000003956 8 7 -0.000000871 -0.000002381 0.000005124 9 7 -0.000000158 0.000005718 0.000001730 10 6 0.000000001 -0.000000366 -0.000000325 11 6 0.000000462 -0.000000648 -0.000002113 12 6 -0.000000386 -0.000001835 0.000001410 13 6 0.000000198 -0.000000320 -0.000000691 14 6 0.000000926 0.000000967 -0.000003545 15 6 0.000000392 -0.000001232 -0.000001549 16 6 -0.000000059 -0.000002196 -0.000000910 17 6 0.000000144 0.000001252 -0.000000401 18 6 -0.000000046 -0.000000626 -0.000001102 19 6 0.000000697 -0.000002111 -0.000001261 20 6 0.000000221 0.000001303 -0.000000589 21 6 -0.000001425 -0.000003485 0.000003486 22 6 0.000000418 -0.000002602 -0.000001311 23 6 -0.000000119 -0.000000374 -0.000001717 24 6 0.000000375 0.000000794 -0.000000328 25 6 -0.000001766 -0.000000740 0.000005010 26 6 0.000000166 0.000000056 -0.000000353 27 6 0.000000106 0.000002811 -0.000000232 28 6 -0.000000010 0.000001339 0.000000210 29 6 0.000000028 0.000003973 0.000000744 30 6 0.000000087 0.000003387 0.000000536 31 6 -0.000000543 0.000004457 0.000001516 32 1 0.000000547 -0.000002005 -0.000002764 33 1 -0.000000515 -0.000001721 0.000001739 34 1 -0.000000303 -0.000003568 0.000000553 35 1 0.000000824 0.000002386 -0.000002806 36 1 0.000001032 0.000001382 -0.000003631 37 1 0.000001262 0.000000787 -0.000004804 38 1 -0.000000519 0.000001548 0.000001830 39 1 0.000000088 0.000002651 0.000000119 40 1 0.000000268 -0.000003502 -0.000001942 41 1 0.000000224 0.000002668 -0.000000540 42 1 -0.000000879 -0.000004604 0.000002787 43 1 0.000000234 -0.000003495 -0.000001404 44 1 -0.000001512 0.000000337 0.000006180 45 1 0.000000123 -0.000001453 -0.000000842 46 1 0.000000104 0.000003204 0.000000048 47 1 -0.000000039 0.000000822 0.000000213 48 1 -0.000000063 0.000005501 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000069 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.18D-11 DEPred=-5.64D-11 R= 3.87D-01 Trust test= 3.87D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.37135994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54764 0.45236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00545 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12704 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00001 0.00002 1.96348 D14 -2.24634 0.00000 0.00001 0.00001 0.00002 -2.24632 D15 -0.17692 0.00000 0.00001 0.00001 0.00002 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 0.00000 0.00001 -0.90842 D31 1.24178 0.00000 0.00001 0.00000 0.00001 1.24178 D32 -2.99095 0.00000 0.00001 0.00000 0.00001 -2.99094 D33 -2.96976 0.00000 0.00001 0.00000 0.00001 -2.96976 D34 -0.81956 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23090 0.00000 0.00001 0.00000 0.00001 1.23091 D36 1.18633 0.00000 0.00001 0.00000 0.00001 1.18634 D37 -2.94665 0.00000 0.00001 0.00000 0.00001 -2.94664 D38 -0.89619 0.00000 0.00001 0.00000 0.00001 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10962 0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00002 -0.00000 0.00002 1.85359 D64 -1.27821 0.00000 0.00002 0.00000 0.00002 -1.27819 D65 -2.27091 0.00000 0.00002 0.00000 0.00002 -2.27090 D66 0.88049 0.00000 0.00002 0.00000 0.00002 0.88051 D67 -0.17798 0.00000 0.00002 0.00000 0.00002 -0.17796 D68 2.97343 0.00000 0.00002 0.00000 0.00002 2.97345 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14024 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03723 0.00000 0.00004 -0.00000 0.00003 -3.03720 D90 0.10456 0.00000 0.00004 -0.00000 0.00003 0.10459 D91 0.10992 0.00000 0.00004 -0.00000 0.00003 0.10995 D92 -3.03148 0.00000 0.00004 -0.00000 0.00004 -3.03144 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13775 D102 0.01224 0.00000 0.00001 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.284770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589714 2.604815 2 9 0 -3.553215 -0.922599 1.742777 3 9 0 -6.929466 -0.949147 -1.488828 4 8 0 -0.781925 0.296191 -1.225484 5 7 0 -2.162977 1.985909 0.796613 6 7 0 1.557653 -1.052114 0.242961 7 7 0 -1.952328 2.722406 -0.314868 8 7 0 -3.770026 3.465080 0.788691 9 7 0 8.637575 0.813663 -1.740352 10 6 0 -1.499931 -0.193384 -0.121938 11 6 0 -0.867506 -1.557384 0.270760 12 6 0 -1.362018 0.809635 1.042969 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773073 -2.484131 -0.937962 15 6 0 0.486266 -1.378403 0.890776 16 6 0 -3.928670 -0.756616 0.453160 17 6 0 -3.409642 -0.235965 -1.795243 18 6 0 2.649082 -0.943726 1.072457 19 6 0 -5.261912 -0.947344 0.151701 20 6 0 -4.738700 -0.418086 -2.151159 21 6 0 -3.256422 2.432403 1.429552 22 6 0 2.388545 -1.197879 2.391556 23 6 0 -5.642524 -0.770703 -1.166597 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940984 3.596735 -0.270599 26 6 0 5.117470 -0.564173 1.250501 27 6 0 4.009625 -0.218139 -0.859927 28 6 0 6.324766 -0.207193 0.682298 29 6 0 5.212705 0.139642 -1.438561 30 6 0 6.379308 0.147848 -0.669339 31 6 0 7.625311 0.515401 -1.260766 32 1 0 -1.527374 -1.994834 1.021244 33 1 0 -0.315939 1.101870 1.117546 34 1 0 -1.683438 0.381056 1.987347 35 1 0 -0.090130 -2.060860 -1.669907 36 1 0 -1.751059 -2.613696 -1.398593 37 1 0 -0.399883 -3.460432 -0.633903 38 1 0 -1.005503 1.237564 -1.313762 39 1 0 -2.679805 0.034341 -2.543594 40 1 0 -5.973246 -1.219447 0.915802 41 1 0 -5.075231 -0.290665 -3.169001 42 1 0 -3.627210 1.983659 2.335896 43 1 0 3.062511 -1.175374 3.230306 44 1 0 -3.059340 4.354103 -1.027004 45 1 0 5.093017 -0.845561 2.293893 46 1 0 3.100975 -0.226757 -1.443293 47 1 0 7.228188 -0.204171 1.274679 48 1 0 5.256860 0.414122 -2.482603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531192 4.239820 6.277936 0.000000 5 N 4.945535 3.359674 6.046256 2.975119 0.000000 6 N 2.557852 5.327964 8.662614 3.073741 4.835204 7 N 5.860516 4.481384 6.295267 2.843517 1.349886 8 N 7.010910 4.495444 5.886812 4.798698 2.184174 9 N 9.332349 12.796959 15.668552 9.447743 11.156266 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383655 3.809159 12 C 3.549312 2.879533 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824839 14 C 3.953269 4.165806 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799991 2.981800 4.283217 16 C 5.204050 1.353377 3.579548 3.718636 3.279798 17 C 6.195069 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238451 9.915079 4.311582 5.640458 19 C 6.511872 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593790 21 C 5.787704 3.382638 5.782999 4.211384 1.339997 22 C 1.711771 5.983411 10.096761 5.036577 5.778988 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608446 11.058025 5.102006 6.627976 25 C 6.977603 4.985268 6.169045 4.057947 2.083026 26 C 4.699343 8.692042 12.360453 6.455509 7.727473 27 C 4.960117 8.029127 10.981512 4.832920 6.760397 28 C 6.069808 9.960469 13.451355 7.375506 8.767243 29 C 6.275437 9.385661 12.190993 6.000459 7.924985 30 C 6.751812 10.277119 13.379030 7.184328 8.859917 31 C 8.175442 11.663986 14.630053 8.410168 10.109688 32 H 2.791836 2.402984 6.047853 3.294280 4.037421 33 H 3.250080 3.869024 7.398554 2.521121 2.072697 34 H 3.180964 2.292465 6.432266 3.337995 2.055081 35 H 4.379224 4.993497 6.931465 2.496353 5.172693 36 H 4.822957 3.996972 5.440107 3.071909 5.113215 37 H 3.908829 4.693901 7.047900 3.822059 5.900636 38 H 5.136275 4.527645 6.317096 0.971578 2.520605 39 H 6.388341 4.477896 4.487694 2.325495 3.902911 40 H 6.928410 2.574598 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421265 42 H 5.646085 2.967086 5.842496 4.860723 2.124471 43 H 2.444568 6.785608 11.052647 6.066239 6.574367 44 H 7.932409 5.979898 6.581460 4.657538 3.120478 45 H 4.431102 8.664120 12.603959 6.942950 7.931489 46 H 4.882447 7.410364 10.056524 3.924007 6.133699 47 H 6.770410 10.815448 14.444069 8.406134 9.654998 48 H 7.094789 9.861952 12.302546 6.169375 8.263036 6 7 8 9 10 6 N 0.000000 7 N 5.184413 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585509 10.854555 12.937334 0.000000 10 C 3.196778 2.956978 4.400788 10.315155 0.000000 11 C 2.477391 4.453808 5.823918 10.000650 1.553921 12 C 3.553956 2.418860 3.593681 10.379728 1.543397 13 C 4.630226 3.287093 4.147060 11.736196 1.526371 14 C 2.979520 5.374655 6.881582 10.003977 2.538059 15 C 1.293832 4.921072 6.448702 8.841484 2.524844 16 C 5.498295 4.074235 4.237979 12.852540 2.558660 17 C 5.430874 3.614862 4.528170 12.092980 2.539440 18 C 1.375147 6.044682 7.792499 6.845609 4.382226 19 C 6.820980 4.963678 4.701167 14.137777 3.846536 20 C 6.765934 4.582414 4.965886 13.439148 3.828558 21 C 6.060130 2.197217 1.319437 12.415143 3.519537 22 C 2.308266 6.444886 7.889256 7.756890 4.737817 23 C 7.342247 5.152164 5.027052 14.379173 4.311112 24 C 2.445947 6.802175 8.711653 5.379324 5.490868 25 C 6.489474 1.320550 1.351569 11.998695 4.057553 26 C 3.731692 7.951983 9.769121 4.820246 6.768388 27 C 2.814968 6.669991 8.763961 4.822622 5.558817 28 C 4.861304 8.836696 10.742520 3.501495 7.865931 29 C 4.196094 7.698770 9.834055 3.503586 6.848641 30 C 5.051788 8.727552 10.776774 2.586532 7.905599 31 C 6.444748 9.874045 11.947995 1.159155 9.223305 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985782 2.712143 4.198050 9.402981 2.148451 34 H 3.949878 3.294604 3.911755 10.982086 2.193795 35 H 2.718790 5.308817 7.079713 9.189161 2.805568 36 H 4.010088 5.448757 6.768453 10.944738 2.747876 37 H 3.225032 6.382739 7.832263 10.058219 3.485085 38 H 3.773033 2.024604 4.126102 9.661812 1.926789 39 H 5.186649 3.566810 4.905372 11.372583 2.703402 40 H 7.562748 5.763726 5.178333 14.988822 4.705343 41 H 7.497763 5.193957 5.610036 13.831183 4.698599 42 H 6.362319 3.221417 2.146823 12.977274 3.912260 43 H 3.347241 7.273896 8.612715 7.729491 5.746105 44 H 7.221953 2.096436 2.142938 12.241789 4.891884 45 H 4.092405 8.317025 9.969994 5.620680 7.051846 46 H 2.430331 5.958757 8.113080 5.641334 4.787007 47 H 5.825669 9.765931 11.604323 3.480340 8.839158 48 H 4.823140 7.873986 10.074442 3.484222 7.183038 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857113 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430302 5.995370 5.368448 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510381 6.982253 5.285699 3.572124 25 C 5.581875 3.462156 4.001744 6.490158 6.151978 26 C 6.145429 6.626778 8.271413 6.570701 4.715976 27 C 5.182513 5.790672 6.990133 5.292921 4.101858 28 C 7.329472 7.762131 9.367885 7.628172 5.958463 29 C 6.539927 7.059311 8.253785 6.554718 5.483567 30 C 7.503860 7.956010 9.365217 7.626010 6.284215 31 C 8.875244 9.282557 10.661073 8.923803 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000963 35 H 2.150346 4.149353 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421654 2.686498 3.747834 3.732110 39 H 3.706562 3.898856 2.123257 3.543499 4.880036 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751075 6.231003 5.505680 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007911 45 H 6.334634 6.780262 8.538388 6.894984 4.845081 46 H 4.522985 5.212861 6.146666 4.512133 3.689292 47 H 8.269178 8.652927 10.348886 8.608959 6.854176 48 H 6.998264 7.509703 8.503017 6.866286 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402221 4.188432 6.811810 4.132504 4.810814 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707620 1.466548 9.219154 9.076531 25 C 4.522280 4.151357 7.325874 5.119932 4.784044 26 C 9.083251 9.060679 2.503737 10.444413 10.427690 27 C 8.064160 7.478011 2.472178 9.355027 8.845363 28 C 10.270702 10.044787 3.769000 11.622413 11.422488 29 C 9.377986 8.637892 3.748475 10.650262 9.992463 30 C 10.408289 9.860959 4.259105 11.721415 11.230591 31 C 11.749470 11.073410 5.686461 13.046655 12.431129 32 H 2.760820 3.816956 4.306999 3.974936 4.781516 33 H 4.116699 4.454788 3.602478 5.440109 5.705744 34 H 2.947727 4.203389 4.621992 4.235531 5.205813 35 H 4.576336 3.790133 4.033836 5.595132 4.953737 36 H 3.408772 2.926061 5.315649 4.184045 3.783260 37 H 4.576534 4.561200 4.306003 5.529205 5.512102 38 H 3.955208 2.860594 4.879350 5.003841 4.168834 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338365 4.694718 7.039724 4.004215 5.209362 43 H 7.534223 8.247872 2.209275 8.878391 9.507499 44 H 5.391295 4.667078 8.066028 5.860547 5.182447 45 H 9.207988 9.454514 2.733927 10.574682 10.798327 46 H 7.300219 6.520130 2.654666 8.544071 7.873893 47 H 11.200695 11.071985 4.642849 12.562484 12.449439 48 H 9.714077 8.717989 4.613319 10.928757 10.035619 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763755 8.794373 0.000000 24 C 7.858232 2.533826 9.730172 0.000000 25 C 2.084631 7.647174 5.213026 8.084714 0.000000 26 C 8.895707 3.025000 11.030072 1.398391 9.195955 27 C 8.066135 3.762969 9.672815 1.398286 7.950568 28 C 9.966194 4.404187 12.122375 2.416914 10.061412 29 C 9.230869 4.943141 10.896728 2.417045 8.932988 30 C 10.122837 5.206367 12.067122 2.792795 9.945937 31 C 11.372108 6.610485 13.330355 4.220171 11.050866 32 H 4.770404 4.224608 4.818672 5.677302 5.910398 33 H 3.242547 3.771761 6.090677 4.619558 3.878423 34 H 2.644511 4.386054 5.191172 5.900093 4.125571 35 H 6.310425 4.835706 5.722490 4.811628 6.487974 36 H 5.977260 5.788444 4.312069 6.337261 6.423219 37 H 6.866088 4.695517 5.916391 5.335323 7.509513 38 H 3.744336 5.583934 5.055369 5.570204 3.224898 39 H 4.676439 7.180685 3.364805 7.310548 4.233836 40 H 4.580511 8.491046 2.155721 9.946760 5.813585 41 H 5.645340 9.351513 2.135856 9.737066 5.297889 42 H 1.077179 6.805483 4.890343 8.200935 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430381 44 H 3.125130 8.496499 5.740728 8.695992 1.076922 45 H 9.011396 2.729072 11.279735 2.155586 9.531830 46 H 7.465982 4.019541 8.764771 2.137951 7.245659 47 H 10.812149 5.065276 13.112437 3.397100 10.965712 48 H 9.584070 5.880749 11.042294 3.397311 9.067890 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684656 4.935922 6.782481 6.166479 6.994959 34 H 6.905705 6.393510 8.135142 7.704020 8.492364 35 H 6.155319 4.567240 7.079537 5.745937 6.908919 36 H 7.641658 6.262135 8.679880 7.488423 8.617470 37 H 6.510029 5.477893 7.585306 6.716335 7.679738 38 H 6.878408 5.241807 7.733332 6.315625 7.492542 39 H 8.692001 6.902678 9.568021 7.970189 9.251662 40 H 11.115097 10.188893 12.341811 11.511545 12.528678 41 H 11.112964 9.373991 12.033263 10.441323 11.732309 42 H 9.172730 8.566356 10.323568 9.787289 10.608113 43 H 2.918227 4.306196 4.251120 5.305744 5.287654 44 H 9.810030 8.420426 10.573012 9.292889 10.339660 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310461 3.326624 0.000000 34 H 9.860076 2.569546 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677295 0.000000 36 H 9.885674 2.507715 4.711258 4.520808 1.771418 37 H 8.977970 2.481678 4.887660 4.824468 1.768631 38 H 8.661136 4.021567 2.530843 3.477143 3.441561 39 H 10.395792 4.260718 4.486806 4.652137 3.443778 40 H 13.880486 4.514213 6.118361 4.702368 6.481120 41 H 12.868368 5.748882 6.554732 6.208333 5.498373 42 H 11.904243 4.686793 3.636819 2.543240 6.701905 43 H 6.621751 5.159313 4.589501 5.146985 5.893668 44 H 11.355705 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838862 5.867970 6.893395 6.637294 46 H 4.588434 5.533684 4.471963 5.918559 3.687606 47 H 2.665328 8.940390 7.657956 8.959212 8.104052 48 H 2.666965 8.006613 6.670094 8.255258 5.947799 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030791 4.588943 2.400734 0.000000 40 H 5.012706 6.203706 5.973804 4.938234 0.000000 41 H 4.425036 6.191367 4.726530 2.496964 4.284237 42 H 6.213053 6.990956 4.555218 5.339180 4.216686 43 H 6.831246 5.669371 6.558929 8.232589 9.327582 44 H 7.099288 8.264030 3.743433 4.593956 6.582537 45 H 7.975093 6.751406 7.385561 9.197405 11.158006 46 H 5.407560 4.834023 4.361671 5.890353 9.428269 47 H 9.673627 8.510781 8.750560 10.620943 13.245280 48 H 7.710621 7.101310 6.423506 7.945981 11.846223 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390221 7.451969 0.000000 44 H 5.497803 4.153381 9.283149 0.000000 45 H 11.556141 9.167803 2.260221 10.223784 0.000000 46 H 8.356585 8.027247 4.769054 7.688111 4.279919 47 H 13.081587 11.124409 4.703251 11.485158 2.451354 48 H 10.378824 10.227810 6.322894 9.316727 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459825891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061506676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3323 2919. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003438 -0.000002107 2 9 0.000000239 -0.000003835 -0.000001232 3 9 0.000000423 -0.000000413 -0.000001550 4 8 -0.000000068 0.000001497 0.000000540 5 7 -0.000000619 -0.000001921 0.000002691 6 7 0.000000363 0.000000229 -0.000001279 7 7 -0.000001129 -0.000000132 0.000003965 8 7 -0.000001422 -0.000002426 0.000004855 9 7 -0.000000243 0.000005656 0.000001777 10 6 0.000000043 -0.000000376 -0.000000161 11 6 0.000000542 -0.000000700 -0.000002163 12 6 -0.000000362 -0.000002045 0.000001270 13 6 0.000000205 -0.000000350 -0.000000692 14 6 0.000000934 0.000001075 -0.000003461 15 6 0.000000350 -0.000001114 -0.000001761 16 6 0.000000180 -0.000002077 -0.000001173 17 6 0.000000080 0.000001310 -0.000000401 18 6 0.000000315 -0.000000551 -0.000001052 19 6 0.000000226 -0.000002175 -0.000001491 20 6 0.000000257 0.000001333 -0.000000632 21 6 -0.000001142 -0.000003274 0.000003580 22 6 0.000000298 -0.000002546 -0.000001444 23 6 0.000000313 -0.000000385 -0.000001363 24 6 0.000000207 0.000000748 -0.000000435 25 6 -0.000001174 -0.000000857 0.000005140 26 6 -0.000000056 0.000000084 -0.000000420 27 6 0.000000011 0.000002649 0.000000177 28 6 -0.000000050 0.000001289 0.000000422 29 6 -0.000000195 0.000003960 0.000000523 30 6 -0.000000075 0.000003300 0.000000722 31 6 0.000000073 0.000004680 0.000001186 32 1 0.000000621 -0.000002041 -0.000002761 33 1 -0.000000514 -0.000001724 0.000001718 34 1 -0.000000286 -0.000003475 0.000000614 35 1 0.000000792 0.000002348 -0.000002790 36 1 0.000000997 0.000001356 -0.000003685 37 1 0.000001265 0.000000758 -0.000004826 38 1 -0.000000440 0.000001507 0.000001886 39 1 0.000000062 0.000002659 0.000000095 40 1 0.000000347 -0.000003520 -0.000001894 41 1 0.000000241 0.000002677 -0.000000505 42 1 -0.000000933 -0.000004725 0.000002873 43 1 0.000000204 -0.000003506 -0.000001398 44 1 -0.000001593 0.000000343 0.000006254 45 1 0.000000165 -0.000001398 -0.000000816 46 1 0.000000143 0.000003204 -0.000000016 47 1 0.000000022 0.000000848 0.000000248 48 1 -0.000000028 0.000005495 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000043 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -3.09D-11 DEPred=-3.28D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.18532821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24178 -0.00000 0.00000 -0.00001 -0.00001 1.24177 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99095 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96977 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23090 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 -0.00000 0.00000 -0.00002 -0.00002 1.85357 D64 -1.27819 -0.00000 0.00000 -0.00002 -0.00002 -1.27821 D65 -2.27090 -0.00000 0.00000 -0.00002 -0.00002 -2.27092 D66 0.88051 -0.00000 0.00000 -0.00002 -0.00002 0.88049 D67 -0.17796 -0.00000 0.00000 -0.00002 -0.00002 -0.17798 D68 2.97345 -0.00000 0.00000 -0.00002 -0.00002 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03720 -0.00000 0.00000 -0.00003 -0.00003 -3.03723 D90 0.10459 -0.00000 0.00000 -0.00003 -0.00003 0.10456 D91 0.10995 -0.00000 0.00000 -0.00003 -0.00003 0.10992 D92 -3.03144 -0.00000 0.00000 -0.00003 -0.00003 -3.03147 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.591855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589683 2.604819 2 9 0 -3.553222 -0.922627 1.742769 3 9 0 -6.929457 -0.949159 -1.488854 4 8 0 -0.781925 0.296215 -1.225465 5 7 0 -2.162999 1.985908 0.796634 6 7 0 1.557659 -1.052107 0.242960 7 7 0 -1.952338 2.722420 -0.314835 8 7 0 -3.770061 3.465065 0.788702 9 7 0 8.637592 0.813606 -1.740374 10 6 0 -1.499934 -0.193374 -0.121927 11 6 0 -0.867501 -1.557373 0.270762 12 6 0 -1.362036 0.809636 1.042988 13 6 0 -2.968106 -0.399157 -0.485152 14 6 0 -0.773065 -2.484112 -0.937966 15 6 0 0.486270 -1.378388 0.890777 16 6 0 -3.928672 -0.756631 0.453151 17 6 0 -3.409636 -0.235946 -1.795242 18 6 0 2.649088 -0.943713 1.072455 19 6 0 -5.261911 -0.947366 0.151683 20 6 0 -4.738691 -0.418072 -2.151167 21 6 0 -3.256459 2.432386 1.429560 22 6 0 2.388549 -1.197852 2.391557 23 6 0 -5.642517 -0.770709 -1.166614 24 6 0 3.943404 -0.573154 0.490912 25 6 0 -2.941002 3.596740 -0.270573 26 6 0 5.117472 -0.564137 1.250504 27 6 0 4.009640 -0.218185 -0.859944 28 6 0 6.324770 -0.207172 0.682297 29 6 0 5.212723 0.139581 -1.438582 30 6 0 6.379321 0.147820 -0.669353 31 6 0 7.625326 0.515358 -1.260784 32 1 0 -1.527366 -1.994831 1.021245 33 1 0 -0.315959 1.101878 1.117577 34 1 0 -1.683462 0.381049 1.987361 35 1 0 -0.090127 -2.060832 -1.669910 36 1 0 -1.751051 -2.613681 -1.398595 37 1 0 -0.399868 -3.460412 -0.633913 38 1 0 -1.005502 1.237589 -1.313733 39 1 0 -2.679799 0.034375 -2.543586 40 1 0 -5.973246 -1.219484 0.915778 41 1 0 -5.075219 -0.290639 -3.169009 42 1 0 -3.627258 1.983628 2.335893 43 1 0 3.062515 -1.175343 3.230306 44 1 0 -3.059352 4.354115 -1.026970 45 1 0 5.093012 -0.845485 2.293906 46 1 0 3.100995 -0.226828 -1.443317 47 1 0 7.228188 -0.204124 1.274685 48 1 0 5.256884 0.414024 -2.482635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531177 4.239821 6.277936 0.000000 5 N 4.945520 3.359683 6.046255 2.975116 0.000000 6 N 2.557851 5.327973 8.662616 3.073743 4.835223 7 N 5.860494 4.481399 6.295278 2.843516 1.349886 8 N 7.010899 4.495454 5.886800 4.798691 2.184174 9 N 9.332350 12.796982 15.668555 9.447758 11.156320 10 C 3.792612 2.867908 5.649728 1.404646 2.456151 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549297 2.879536 6.363942 2.397084 1.444246 13 C 4.968416 2.362206 4.123375 2.410600 2.824838 14 C 3.953276 4.165795 6.368730 2.795166 4.992177 15 C 1.744968 4.153445 7.799993 2.981794 4.283220 16 C 5.204052 1.353378 3.579548 3.718636 3.279803 17 C 6.195067 3.606892 3.604398 2.740932 3.634359 18 C 2.534874 6.238463 9.915082 4.311578 5.640473 19 C 6.511877 2.334905 2.339247 4.849052 4.315474 20 C 7.345989 4.101542 2.349503 4.125910 4.593783 21 C 5.787697 3.382644 5.782984 4.211378 1.339997 22 C 1.711771 5.983420 10.096765 5.036565 5.778987 23 C 7.455133 3.585072 1.338617 4.976660 4.853898 24 C 3.973641 7.608462 11.058027 5.102008 6.628003 25 C 6.977584 4.985282 6.169050 4.057943 2.083026 26 C 4.699342 8.692052 12.360454 6.455502 7.727482 27 C 4.960118 8.029150 10.981516 4.832940 6.760455 28 C 6.069807 9.960483 13.451356 7.375505 8.767263 29 C 6.275438 9.385685 12.190997 6.000480 7.925048 30 C 6.751813 10.277140 13.379032 7.184338 8.859961 31 C 8.175443 11.664008 14.630056 8.410181 10.109738 32 H 2.791838 2.402980 6.047861 3.294280 4.037421 33 H 3.250055 3.869026 7.398553 2.521123 2.072697 34 H 3.180958 2.292467 6.432262 3.337996 2.055081 35 H 4.379230 4.993487 6.931452 2.496355 5.172692 36 H 4.822962 3.996955 5.440098 3.071917 5.113213 37 H 3.908843 4.693891 7.047897 3.822061 5.900636 38 H 5.136253 4.527650 6.317101 0.971578 2.520601 39 H 6.388336 4.477897 4.487693 2.325495 3.902901 40 H 6.928416 2.574598 2.601859 5.816535 4.980634 41 H 8.294218 5.180873 2.587424 4.749120 5.421256 42 H 5.646085 2.967085 5.842469 4.860715 2.124471 43 H 2.444567 6.785618 11.052653 6.066226 6.574364 44 H 7.932388 5.979914 6.581472 4.657535 3.120478 45 H 4.431101 8.664126 12.603959 6.942934 7.931476 46 H 4.882449 7.410391 10.056531 3.924042 6.133777 47 H 6.770409 10.815459 14.444069 8.406128 9.655007 48 H 7.094790 9.861980 12.302551 6.169406 8.263116 6 7 8 9 10 6 N 0.000000 7 N 5.184425 0.000000 8 N 7.006231 2.252428 0.000000 9 N 7.585510 10.854601 12.937400 0.000000 10 C 3.196785 2.956981 4.400783 10.315174 0.000000 11 C 2.477391 4.453810 5.823916 10.000651 1.553921 12 C 3.553977 2.418860 3.593681 10.379773 1.543397 13 C 4.630230 3.287101 4.147053 11.736209 1.526371 14 C 2.979513 5.374658 6.881575 10.003963 2.538058 15 C 1.293832 4.921070 6.448706 8.841484 2.524844 16 C 5.498300 4.074248 4.237980 12.852556 2.558660 17 C 5.430875 3.614865 4.528151 12.092985 2.539441 18 C 1.375147 6.044686 7.792516 6.845609 4.382230 19 C 6.820985 4.963692 4.701165 14.137790 3.846536 20 C 6.765934 4.582420 4.965866 13.439150 3.828558 21 C 6.060152 2.197218 1.319437 12.415208 3.519532 22 C 2.308265 6.444873 7.889259 7.756891 4.737813 23 C 7.342249 5.152174 5.027041 14.379179 4.311112 24 C 2.445947 6.802192 8.711684 5.379325 5.490877 25 C 6.489487 1.320549 1.351569 11.998750 4.057553 26 C 3.731693 7.951978 9.769133 4.820247 6.768389 27 C 2.814967 6.670044 8.764024 4.822623 5.558839 28 C 4.861305 8.836702 10.742544 3.501495 7.865937 29 C 4.196093 7.698829 9.834126 3.503586 6.848664 30 C 5.051788 8.727587 10.776826 2.586532 7.905614 31 C 6.444749 9.874087 11.948055 1.159155 9.223322 32 H 3.318408 4.921196 5.907134 10.901387 2.133739 33 H 2.985808 2.712139 4.198051 9.403035 2.148451 34 H 3.949903 3.294604 3.911756 10.982134 2.193795 35 H 2.718786 5.308819 7.079705 9.189148 2.805567 36 H 4.010084 5.448763 6.768443 10.944726 2.747877 37 H 3.225019 6.382741 7.832258 10.058189 3.485085 38 H 3.773035 2.024603 4.126095 9.661835 1.926790 39 H 5.186648 3.566807 4.905349 11.372585 2.703402 40 H 7.562753 5.763742 5.178337 14.988836 4.705344 41 H 7.497762 5.193960 5.610011 13.831181 4.698599 42 H 6.362344 3.221418 2.146823 12.977344 3.912253 43 H 3.347241 7.273880 8.612718 7.729493 5.746100 44 H 7.221963 2.096436 2.142937 12.241840 4.891885 45 H 4.092407 8.316997 9.969982 5.620680 7.051839 46 H 2.430330 5.958835 8.113162 5.641334 4.787039 47 H 5.825670 9.765925 11.604335 3.480341 8.839160 48 H 4.823139 7.874067 10.074533 3.484223 7.183068 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061092 0.000000 15 C 1.499717 2.868249 3.845099 2.480494 0.000000 16 C 3.169419 3.064102 1.389564 3.857104 4.479934 17 C 3.532278 3.652596 1.392092 3.569409 4.868055 18 C 3.658646 4.377695 5.854532 4.257435 2.213533 19 C 4.438144 4.369269 2.442875 4.868127 5.811508 20 C 4.706364 4.807463 2.431242 4.633203 6.121753 21 C 4.792505 2.524201 3.430292 5.995363 5.368454 22 C 3.902421 4.462682 6.132464 4.768227 2.429732 23 C 5.048333 5.069749 2.784765 5.167165 6.493394 24 C 4.915482 5.510408 6.982259 5.285692 3.572124 25 C 5.581875 3.462155 4.001746 6.490156 6.151977 26 C 6.145430 6.626789 8.271414 6.570702 4.715977 27 C 5.182512 5.790723 6.990147 5.292900 4.101857 28 C 7.329473 7.762151 9.367889 7.628170 5.958464 29 C 6.539927 7.059364 8.253801 6.554696 5.483567 30 C 7.503861 7.956049 9.365228 7.625998 6.284215 31 C 8.875245 9.282600 10.661086 8.923789 7.692959 32 H 1.090878 2.809421 2.625098 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158548 2.616625 34 H 2.714771 1.085744 2.893502 4.194700 3.000975 35 H 2.150346 4.149357 3.528112 1.086882 2.712026 36 H 2.164070 4.222767 2.686953 1.088772 3.431148 37 H 2.158397 4.687332 3.998657 1.088525 2.728506 38 H 3.215817 2.421651 2.686502 3.747838 3.732102 39 H 3.706566 3.898851 2.123257 3.543505 4.880035 40 H 5.157407 5.039521 3.415613 5.663703 6.461519 41 H 5.580459 5.721823 3.413911 5.319531 6.971027 42 H 4.941630 2.860260 3.751058 6.230992 5.505690 43 H 4.934560 5.319883 7.125692 5.813694 3.485923 44 H 6.436925 4.441727 4.784923 7.210852 7.007908 45 H 6.334636 6.780256 8.538384 6.894995 4.845083 46 H 4.522984 5.212929 6.146687 4.512101 3.689292 47 H 8.269179 8.652938 10.348887 8.608962 6.854177 48 H 6.998263 7.509769 8.503038 6.866257 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609497 6.740383 0.000000 19 C 1.380141 2.779848 7.964404 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188413 6.811831 4.132497 4.810793 22 C 6.622640 7.216197 1.368392 7.975545 8.487753 23 C 2.358199 2.380525 8.590348 1.383465 1.382244 24 C 7.874304 7.707620 1.466548 9.219162 9.076531 25 C 4.522290 4.151351 7.325881 5.119943 4.784040 26 C 9.083256 9.060676 2.503737 10.444418 10.427687 27 C 8.064177 7.478019 2.472178 9.355040 8.845367 28 C 10.270710 10.044785 3.769000 11.622419 11.422486 29 C 9.378004 8.637900 3.748475 10.650275 9.992468 30 C 10.408302 9.860963 4.259105 11.721425 11.230592 31 C 11.749485 11.073414 5.686462 13.046667 12.431131 32 H 2.760822 3.816964 4.306998 3.974940 4.781525 33 H 4.116699 4.454787 3.602496 5.440110 5.705743 34 H 2.947725 4.203385 4.622016 4.235528 5.205808 35 H 4.576325 3.790126 4.033834 5.595119 4.953728 36 H 3.408757 2.926065 5.315647 4.184030 3.783260 37 H 4.576526 4.561203 4.305996 5.529198 5.512103 38 H 3.955213 2.860597 4.879344 5.003847 4.168838 39 H 3.341528 1.079702 6.513788 3.859481 2.144234 40 H 2.146751 3.858636 8.628166 1.078836 3.401843 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338351 4.694693 7.039752 4.004196 5.209333 43 H 7.534229 8.247869 2.209275 8.878399 9.507499 44 H 5.391309 4.667077 8.066031 5.860563 5.182449 45 H 9.207989 9.454507 2.733927 10.574684 10.798322 46 H 7.300240 6.520143 2.654667 8.544086 7.873901 47 H 11.200701 11.071981 4.642849 12.562488 12.449435 48 H 9.714098 8.718001 4.613319 10.928772 10.035626 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763739 8.794376 0.000000 24 C 7.858267 2.533826 9.730175 0.000000 25 C 2.084631 7.647166 5.213031 8.084733 0.000000 26 C 8.895725 3.024999 11.030072 1.398391 9.195954 27 C 8.066198 3.762970 9.672822 1.398285 7.950625 28 C 9.966224 4.404186 12.122377 2.416915 10.061423 29 C 9.230939 4.943142 10.896735 2.417046 8.933052 30 C 10.122891 5.206368 12.067127 2.792795 9.945978 31 C 11.372168 6.610486 13.330361 4.220172 11.050915 32 H 4.770402 4.224608 4.818680 5.677301 5.910400 33 H 3.242549 3.771756 6.090676 4.619590 3.878421 34 H 2.644512 4.386066 5.191168 5.900126 4.125571 35 H 6.310418 4.835709 5.722478 4.811623 6.487970 36 H 5.977248 5.788446 4.312061 6.337255 6.423219 37 H 6.866083 4.695520 5.916388 5.335307 7.509512 38 H 3.744329 5.583917 5.055375 5.570207 3.224893 39 H 4.676418 7.180679 3.364805 7.310546 4.233823 40 H 4.580509 8.491054 2.155722 9.946769 5.813600 41 H 5.645316 9.351511 2.135856 9.737063 5.297880 42 H 1.077179 6.805501 4.890316 8.200976 3.141137 43 H 7.495853 1.076215 9.760851 2.939877 8.430370 44 H 3.125130 8.496487 5.740738 8.696007 1.076922 45 H 9.011392 2.729070 11.279733 2.155586 9.531804 46 H 7.466061 4.019543 8.764781 2.137951 7.245739 47 H 10.812168 5.065275 13.112437 3.397100 10.965710 48 H 9.584156 5.880751 11.042303 3.397312 9.067978 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711057 2.447256 2.448157 1.427377 32 H 6.800979 6.111774 8.060189 7.485671 8.364494 33 H 5.684667 4.935987 6.782504 6.166546 6.995006 34 H 6.905724 6.393562 8.135169 7.704074 8.492407 35 H 6.155323 4.567219 7.079537 5.745916 6.908908 36 H 7.641660 6.262117 8.679878 7.488404 8.617461 37 H 6.510029 5.477855 7.585298 6.716295 7.679713 38 H 6.878397 5.241837 7.733328 6.315658 7.492558 39 H 8.691994 6.902683 9.568016 7.970194 9.251662 40 H 11.115105 10.188907 12.341819 11.511559 12.528690 41 H 11.112958 9.373991 12.033258 10.441323 11.732306 42 H 9.172757 8.566421 10.323607 9.787361 10.608172 43 H 2.918224 4.306199 4.251119 5.305746 5.287655 44 H 9.810022 8.420479 10.573017 9.292951 10.339697 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861522 2.143285 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310512 3.326619 0.000000 34 H 9.860123 2.569544 1.773748 0.000000 35 H 8.144468 3.051610 4.221826 4.677299 0.000000 36 H 9.885663 2.507715 4.711261 4.520804 1.771418 37 H 8.977943 2.481678 4.887663 4.824470 1.768630 38 H 8.661156 4.021567 2.530840 3.477140 3.441563 39 H 10.395794 4.260727 4.486804 4.652133 3.443777 40 H 13.880500 4.514216 6.118361 4.702366 6.481106 41 H 12.868365 5.748892 6.554730 6.208328 5.498365 42 H 11.904309 4.686788 3.636823 2.543241 6.701896 43 H 6.621753 5.159314 4.589493 5.146996 5.893672 44 H 11.355751 6.844800 4.764697 5.173443 7.097973 45 H 4.571688 6.838864 5.867959 6.893399 6.637307 46 H 4.588434 5.533681 4.472048 5.918623 3.687571 47 H 2.665329 8.940391 7.657968 8.959232 8.104057 48 H 2.666966 8.006610 6.670175 8.255322 5.947769 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923687 4.785412 0.000000 39 H 3.030804 4.588951 2.400735 0.000000 40 H 5.012688 6.203696 5.973810 4.938234 0.000000 41 H 4.425040 6.191371 4.726534 2.496964 4.284237 42 H 6.213034 6.990949 4.555210 5.339155 4.216670 43 H 6.831249 5.669376 6.558909 8.232582 9.327592 44 H 7.099291 8.264030 3.743429 4.593946 6.582557 45 H 7.975104 6.751422 7.385536 9.197395 11.158010 46 H 5.407534 4.833968 4.361724 5.890365 9.428285 47 H 9.673630 8.510781 8.750548 10.620935 13.245287 48 H 7.710596 7.101258 6.423556 7.945991 11.846239 41 42 43 44 45 41 H 0.000000 42 H 6.129667 0.000000 43 H 10.390219 7.451989 0.000000 44 H 5.497799 4.153381 9.283133 0.000000 45 H 11.556134 9.167811 2.260214 10.223752 0.000000 46 H 8.356588 8.027325 4.769058 7.688190 4.279919 47 H 13.081580 11.124438 4.703249 11.485148 2.451353 48 H 10.378825 10.227895 6.322897 9.316816 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477645 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892398 0.0624080 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2452272544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2053953305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2240 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2378 718. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000003474 -0.000002145 2 9 0.000000179 -0.000003772 -0.000001544 3 9 0.000000491 -0.000000407 -0.000001516 4 8 0.000000018 0.000001408 0.000000522 5 7 -0.000000756 -0.000001969 0.000003157 6 7 0.000000434 0.000000252 -0.000001335 7 7 -0.000000928 -0.000000401 0.000003925 8 7 -0.000001009 -0.000002571 0.000005052 9 7 -0.000000223 0.000005702 0.000001759 10 6 0.000000006 -0.000000387 -0.000000327 11 6 0.000000490 -0.000000696 -0.000002102 12 6 -0.000000421 -0.000001890 0.000001301 13 6 0.000000102 -0.000000378 -0.000000561 14 6 0.000000918 0.000000996 -0.000003482 15 6 0.000000453 -0.000001145 -0.000001631 16 6 0.000000117 -0.000002186 -0.000000912 17 6 0.000000192 0.000001287 -0.000000351 18 6 -0.000000002 -0.000000618 -0.000001116 19 6 0.000000593 -0.000002115 -0.000001307 20 6 0.000000211 0.000001329 -0.000000698 21 6 -0.000001161 -0.000003250 0.000003328 22 6 0.000000334 -0.000002560 -0.000001388 23 6 0.000000053 -0.000000399 -0.000001466 24 6 0.000000179 0.000000757 -0.000000412 25 6 -0.000001805 -0.000000530 0.000005147 26 6 0.000000285 0.000000076 -0.000000342 27 6 0.000000184 0.000002813 -0.000000201 28 6 0.000000064 0.000001397 -0.000000021 29 6 0.000000172 0.000003992 0.000000786 30 6 -0.000000031 0.000003334 0.000000626 31 6 -0.000000522 0.000004471 0.000001509 32 1 0.000000592 -0.000002002 -0.000002795 33 1 -0.000000477 -0.000001714 0.000001722 34 1 -0.000000292 -0.000003509 0.000000582 35 1 0.000000831 0.000002387 -0.000002820 36 1 0.000001007 0.000001371 -0.000003658 37 1 0.000001269 0.000000774 -0.000004816 38 1 -0.000000482 0.000001517 0.000001845 39 1 0.000000115 0.000002658 0.000000056 40 1 0.000000314 -0.000003497 -0.000001940 41 1 0.000000227 0.000002668 -0.000000560 42 1 -0.000000817 -0.000004609 0.000002706 43 1 0.000000249 -0.000003499 -0.000001341 44 1 -0.000001534 0.000000334 0.000006194 45 1 0.000000124 -0.000001458 -0.000000778 46 1 0.000000091 0.000003211 0.000000028 47 1 -0.000000085 0.000000811 0.000000218 48 1 -0.000000084 0.000005490 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000067 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 6.82D-12 DEPred=-9.59D-12 R=-7.11D-01 Trust test=-7.11D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.38198239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32851 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00003 0.00003 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00002 0.00002 -0.90841 D31 1.24177 0.00000 0.00000 0.00002 0.00002 1.24179 D32 -2.99095 0.00000 0.00000 0.00002 0.00002 -2.99093 D33 -2.96977 0.00000 0.00000 0.00002 0.00002 -2.96975 D34 -0.81956 0.00000 0.00000 0.00002 0.00002 -0.81955 D35 1.23090 0.00000 0.00000 0.00002 0.00002 1.23092 D36 1.18633 0.00000 0.00000 0.00002 0.00002 1.18634 D37 -2.94665 0.00000 0.00000 0.00002 0.00002 -2.94664 D38 -0.89619 0.00000 0.00000 0.00002 0.00002 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00001 0.00001 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25176 -0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00001 0.00001 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21342 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00000 0.00003 0.00003 1.85360 D64 -1.27821 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27092 0.00000 0.00000 0.00003 0.00003 -2.27088 D66 0.88049 0.00000 0.00000 0.00003 0.00003 0.88053 D67 -0.17798 0.00000 0.00000 0.00003 0.00003 -0.17794 D68 2.97343 0.00000 0.00000 0.00004 0.00004 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03723 0.00000 0.00000 0.00006 0.00006 -3.03717 D90 0.10456 0.00000 0.00000 0.00006 0.00006 0.10462 D91 0.10992 0.00000 0.00000 0.00006 0.00006 0.10999 D92 -3.03147 0.00000 0.00000 0.00006 0.00006 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.145435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589743 2.604813 2 9 0 -3.553208 -0.922568 1.742786 3 9 0 -6.929474 -0.949136 -1.488804 4 8 0 -0.781924 0.296166 -1.225503 5 7 0 -2.162955 1.985910 0.796592 6 7 0 1.557647 -1.052121 0.242963 7 7 0 -1.952322 2.722390 -0.314903 8 7 0 -3.769991 3.465095 0.788682 9 7 0 8.637557 0.813719 -1.740331 10 6 0 -1.499927 -0.193394 -0.121948 11 6 0 -0.867511 -1.557395 0.270758 12 6 0 -1.362000 0.809634 1.042950 13 6 0 -2.968106 -0.399164 -0.485154 14 6 0 -0.773080 -2.484150 -0.937957 15 6 0 0.486261 -1.378417 0.890776 16 6 0 -3.928668 -0.756599 0.453168 17 6 0 -3.409646 -0.235985 -1.795244 18 6 0 2.649077 -0.943739 1.072459 19 6 0 -5.261913 -0.947321 0.151718 20 6 0 -4.738707 -0.418102 -2.151153 21 6 0 -3.256385 2.432422 1.429546 22 6 0 2.388541 -1.197904 2.391556 23 6 0 -5.642529 -0.770697 -1.166581 24 6 0 3.943390 -0.573157 0.490922 25 6 0 -2.940970 3.596728 -0.270627 26 6 0 5.117469 -0.564213 1.250497 27 6 0 4.009609 -0.218089 -0.859909 28 6 0 6.324763 -0.207218 0.682298 29 6 0 5.212686 0.139707 -1.438538 30 6 0 6.379295 0.147876 -0.669326 31 6 0 7.625296 0.515444 -1.260748 32 1 0 -1.527383 -1.994836 1.021245 33 1 0 -0.315918 1.101863 1.117516 34 1 0 -1.683415 0.381063 1.987333 35 1 0 -0.090133 -2.060888 -1.669903 36 1 0 -1.751066 -2.613711 -1.398590 37 1 0 -0.399898 -3.460452 -0.633890 38 1 0 -1.005504 1.237538 -1.313792 39 1 0 -2.679810 0.034304 -2.543602 40 1 0 -5.973246 -1.219407 0.915825 41 1 0 -5.075242 -0.290694 -3.168996 42 1 0 -3.627159 1.983694 2.335904 43 1 0 3.062508 -1.175402 3.230306 44 1 0 -3.059333 4.354086 -1.027040 45 1 0 5.093022 -0.845645 2.293877 46 1 0 3.100954 -0.226679 -1.443267 47 1 0 7.228190 -0.204227 1.274671 48 1 0 5.256835 0.414228 -2.482570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425478 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531207 4.239819 6.277936 0.000000 5 N 4.945549 3.359662 6.046258 2.975122 0.000000 6 N 2.557852 5.327954 8.662612 3.073738 4.835186 7 N 5.860537 4.481366 6.295251 2.843517 1.349886 8 N 7.010919 4.495431 5.886825 4.798707 2.184174 9 N 9.332348 12.796935 15.668548 9.447727 11.156212 10 C 3.792631 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549325 2.879528 6.363946 2.397085 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824840 14 C 3.953262 4.165817 6.368743 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204048 1.353377 3.579547 3.718636 3.279793 17 C 6.195071 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238439 9.915076 4.311585 5.640443 19 C 6.511867 2.334905 2.339246 4.849051 4.315466 20 C 7.345987 4.101543 2.349503 4.125910 4.593797 21 C 5.787709 3.382629 5.783017 4.211393 1.339997 22 C 1.711771 5.983401 10.096756 5.036588 5.778988 23 C 7.455126 3.585073 1.338617 4.976660 4.853902 24 C 3.973641 7.608431 11.058022 5.102003 6.627949 25 C 6.977620 4.985249 6.169036 4.057952 2.083026 26 C 4.699343 8.692031 12.360452 6.455515 7.727466 27 C 4.960116 8.029104 10.981506 4.832898 6.760336 28 C 6.069808 9.960455 13.451354 7.375507 8.767225 29 C 6.275436 9.385636 12.190987 6.000435 7.924920 30 C 6.751811 10.277099 13.379026 7.184316 8.859872 31 C 8.175441 11.663963 14.630049 8.410153 10.109638 32 H 2.791835 2.402987 6.047844 3.294279 4.037420 33 H 3.250102 3.869022 7.398555 2.521120 2.072698 34 H 3.180967 2.292463 6.432270 3.337995 2.055081 35 H 4.379217 4.993506 6.931478 2.496352 5.172694 36 H 4.822951 3.996989 5.440116 3.071902 5.113217 37 H 3.908816 4.693911 7.047903 3.822058 5.900636 38 H 5.136298 4.527640 6.317087 0.971578 2.520610 39 H 6.388344 4.477896 4.487694 2.325496 3.902923 40 H 6.928404 2.574599 2.601857 5.816535 4.980622 41 H 8.294217 5.180873 2.587425 4.749120 5.421275 42 H 5.646082 2.967089 5.842531 4.860733 2.124471 43 H 2.444569 6.785598 11.052642 6.066251 6.574368 44 H 7.932429 5.979877 6.581442 4.657542 3.120478 45 H 4.431103 8.664116 12.603960 6.942965 7.931505 46 H 4.882445 7.410335 10.056515 3.923969 6.133617 47 H 6.770411 10.815438 14.444070 8.406140 9.654992 48 H 7.094787 9.861922 12.302539 6.169341 8.262952 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006196 2.252427 0.000000 9 N 7.585508 10.854511 12.937270 0.000000 10 C 3.196770 2.956973 4.400792 10.315136 0.000000 11 C 2.477391 4.453805 5.823920 10.000649 1.553921 12 C 3.553935 2.418860 3.593681 10.379683 1.543397 13 C 4.630221 3.287081 4.147068 11.736182 1.526371 14 C 2.979526 5.374651 6.881590 10.003991 2.538059 15 C 1.293832 4.921074 6.448699 8.841483 2.524844 16 C 5.498289 4.074217 4.237977 12.852523 2.558660 17 C 5.430872 3.614856 4.528191 12.092973 2.539440 18 C 1.375147 6.044679 7.792482 6.845608 4.382221 19 C 6.820976 4.963659 4.701167 14.137764 3.846535 20 C 6.765933 4.582406 4.965910 13.439144 3.828558 21 C 6.060109 2.197217 1.319437 12.415078 3.519543 22 C 2.308266 6.444899 7.889251 7.756889 4.737820 23 C 7.342245 5.152149 5.027065 14.379166 4.311112 24 C 2.445947 6.802162 8.711623 5.379324 5.490859 25 C 6.489463 1.320550 1.351569 11.998644 4.057552 26 C 3.731690 7.951993 9.769112 4.820246 6.768386 27 C 2.814969 6.669937 8.763895 4.822621 5.558793 28 C 4.861303 8.836694 10.742497 3.501494 7.865925 29 C 4.196094 7.698711 9.833982 3.503585 6.848617 30 C 5.051787 8.727519 10.776722 2.586531 7.905583 31 C 6.444747 9.874006 11.947935 1.159155 9.223286 32 H 3.318410 4.921188 5.907133 10.901389 2.133738 33 H 2.985756 2.712149 4.198049 9.402927 2.148450 34 H 3.949852 3.294604 3.911754 10.982037 2.193795 35 H 2.718795 5.308816 7.079723 9.189173 2.805569 36 H 4.010092 5.448748 6.768464 10.944750 2.747876 37 H 3.225045 6.382735 7.832269 10.058248 3.485085 38 H 3.773032 2.024606 4.126111 9.661790 1.926788 39 H 5.186648 3.566812 4.905399 11.372579 2.703401 40 H 7.562744 5.763705 5.178326 14.988807 4.705344 41 H 7.497763 5.193953 5.610066 13.831184 4.698599 42 H 6.362294 3.221417 2.146823 12.977203 3.912270 43 H 3.347241 7.273913 8.612710 7.729489 5.746109 44 H 7.221945 2.096436 2.142938 12.241741 4.891882 45 H 4.092402 8.317060 9.970009 5.620680 7.051853 46 H 2.430333 5.958675 8.112994 5.641334 4.786972 47 H 5.825668 9.765943 11.604314 3.480340 8.839157 48 H 4.823142 7.873902 10.074347 3.484221 7.183006 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857123 4.479928 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377662 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868147 5.811502 20 C 4.706358 4.807470 2.431242 4.633205 6.121750 21 C 4.792509 2.524201 3.430315 5.995378 5.368441 22 C 3.902421 4.462680 6.132464 4.768222 2.429731 23 C 5.048330 5.069753 2.784766 5.167177 6.493390 24 C 4.915482 5.510355 6.982247 5.285706 3.572124 25 C 5.581874 3.462156 4.001739 6.490159 6.151979 26 C 6.145428 6.626768 8.271412 6.570698 4.715975 27 C 5.182513 5.790619 6.990116 5.292943 4.101858 28 C 7.329471 7.762112 9.367881 7.628173 5.958463 29 C 6.539927 7.059256 8.253768 6.554740 5.483567 30 C 7.503859 7.955971 9.365206 7.626022 6.284214 31 C 8.875243 9.282514 10.661060 8.923816 7.692957 32 H 1.090878 2.809426 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616619 34 H 2.714765 1.085744 2.893506 4.194697 3.000950 35 H 2.150346 4.149351 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747831 3.732119 39 H 3.706557 3.898861 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663728 6.461513 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941638 2.860261 3.751097 6.231016 5.505670 43 H 4.934560 5.319884 7.125692 5.813689 3.485923 44 H 6.436923 4.441727 4.784909 7.210851 7.007914 45 H 6.334631 6.780271 8.538392 6.894970 4.845079 46 H 4.522985 5.212790 6.146643 4.512167 3.689293 47 H 8.269176 8.652918 10.348886 8.608955 6.854175 48 H 6.998266 7.509635 8.502995 6.866316 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402225 4.188455 6.811787 4.132512 4.810839 22 C 6.622630 7.216201 1.368392 7.975532 8.487754 23 C 2.358200 2.380525 8.590342 1.383466 1.382244 24 C 7.874286 7.707618 1.466548 9.219146 9.076530 25 C 4.522266 4.151362 7.325868 5.119916 4.784046 26 C 9.083246 9.060682 2.503737 10.444408 10.427693 27 C 8.064143 7.478002 2.472178 9.355014 8.845357 28 C 10.270695 10.044788 3.769000 11.622406 11.422490 29 C 9.377968 8.637881 3.748474 10.650248 9.992457 30 C 10.408275 9.860954 4.259105 11.721403 11.230588 31 C 11.749455 11.073403 5.686460 13.046643 12.431126 32 H 2.760817 3.816947 4.306999 3.974931 4.781506 33 H 4.116698 4.454791 3.602459 5.440109 5.705747 34 H 2.947728 4.203393 4.621967 4.235533 5.205818 35 H 4.576347 3.790138 4.033837 5.595145 4.953745 36 H 3.408786 2.926056 5.315651 4.184060 3.783259 37 H 4.576541 4.561196 4.306009 5.529212 5.512099 38 H 3.955202 2.860588 4.879357 5.003833 4.168827 39 H 3.341528 1.079702 6.513794 3.859481 2.144235 40 H 2.146752 3.858635 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338384 4.694749 7.039694 4.004240 5.209399 43 H 7.534217 8.247874 2.209275 8.878384 9.507500 44 H 5.391277 4.667078 8.066027 5.860525 5.182442 45 H 9.207988 9.454521 2.733926 10.574680 10.798332 46 H 7.300196 6.520113 2.654665 8.544053 7.873882 47 H 11.200691 11.071989 4.642850 12.562479 12.449443 48 H 9.714055 8.717974 4.613319 10.928739 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763773 8.794370 0.000000 24 C 7.858197 2.533826 9.730168 0.000000 25 C 2.084631 7.647183 5.213018 8.084695 0.000000 26 C 8.895690 3.025001 11.030071 1.398391 9.195960 27 C 8.066069 3.762968 9.672806 1.398286 7.950511 28 C 9.966166 4.404187 12.122374 2.416914 10.061405 29 C 9.230797 4.943139 10.896720 2.417045 8.932923 30 C 10.122783 5.206366 12.067117 2.792794 9.945898 31 C 11.372047 6.610484 13.330349 4.220170 11.050820 32 H 4.770406 4.224608 4.818665 5.677303 5.910394 33 H 3.242544 3.771765 6.090678 4.619525 3.878426 34 H 2.644510 4.386041 5.191177 5.900060 4.125570 35 H 6.310433 4.835702 5.722502 4.811633 6.487979 36 H 5.977273 5.788442 4.312078 6.337266 6.423218 37 H 6.866094 4.695513 5.916394 5.335338 7.509513 38 H 3.744344 5.583953 5.055361 5.570203 3.224903 39 H 4.676464 7.180690 3.364805 7.310549 4.233850 40 H 4.580513 8.491038 2.155721 9.946751 5.813565 41 H 5.645368 9.351514 2.135856 9.737068 5.297897 42 H 1.077179 6.805461 4.890377 8.200893 3.141136 43 H 7.495834 1.076215 9.760844 2.939876 8.430391 44 H 3.125130 8.496513 5.740712 8.695980 1.076922 45 H 9.011403 2.729074 11.279736 2.155586 9.531861 46 H 7.465898 4.019538 8.764759 2.137951 7.245576 47 H 10.812133 5.065277 13.112438 3.397100 10.965720 48 H 9.583980 5.880748 11.042282 3.397311 9.067800 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111779 8.060190 7.485676 8.364497 33 H 5.684645 4.935855 6.782459 6.166411 6.994911 34 H 6.905686 6.393456 8.135115 7.703964 8.492321 35 H 6.155314 4.567261 7.079536 5.745958 6.908928 36 H 7.641654 6.262152 8.679880 7.488441 8.617480 37 H 6.510028 5.477933 7.585311 6.716376 7.679762 38 H 6.878422 5.241776 7.733338 6.315591 7.492528 39 H 8.692007 6.902670 9.568025 7.970181 9.251660 40 H 11.115091 10.188879 12.341803 11.511530 12.528665 41 H 11.112969 9.373988 12.033268 10.441321 11.732310 42 H 9.172702 8.566287 10.323529 9.787214 10.608052 43 H 2.918229 4.306194 4.251121 5.305741 5.287652 44 H 9.810043 8.420371 10.573013 9.292827 10.339627 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310409 3.326629 0.000000 34 H 9.860030 2.569547 1.773748 0.000000 35 H 8.144491 3.051610 4.221809 4.677291 0.000000 36 H 9.885685 2.507716 4.711255 4.520810 1.771418 37 H 8.977998 2.481677 4.887657 4.824465 1.768631 38 H 8.661117 4.021567 2.530849 3.477146 3.441560 39 H 10.395789 4.260708 4.486809 4.652142 3.443779 40 H 13.880473 4.514211 6.118361 4.702371 6.481135 41 H 12.868369 5.748871 6.554735 6.208339 5.498380 42 H 11.904175 4.686799 3.636813 2.543239 6.701916 43 H 6.621749 5.159314 4.589508 5.146974 5.893664 44 H 11.355663 6.844790 4.764704 5.173443 7.097980 45 H 4.571688 6.838859 5.867985 6.893394 6.637278 46 H 4.588434 5.533688 4.471873 5.918492 3.687644 47 H 2.665327 8.940390 7.657946 8.959194 8.104046 48 H 2.666965 8.006617 6.670010 8.255192 5.947830 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785408 0.000000 39 H 3.030776 4.588934 2.400730 0.000000 40 H 5.012725 6.203717 5.973796 4.938234 0.000000 41 H 4.425030 6.191362 4.726524 2.496964 4.284237 42 H 6.213075 6.990966 4.555228 5.339211 4.216705 43 H 6.831244 5.669367 6.558950 8.232595 9.327573 44 H 7.099283 8.264028 3.743436 4.593966 6.582511 45 H 7.975080 6.751386 7.385591 9.197415 11.158003 46 H 5.407588 4.834081 4.361616 5.890338 9.428252 47 H 9.673623 8.510778 8.750575 10.620950 13.245274 48 H 7.710648 7.101365 6.423455 7.945968 11.846205 41 42 43 44 45 41 H 0.000000 42 H 6.129739 0.000000 43 H 10.390223 7.451945 0.000000 44 H 5.497804 4.153381 9.283166 0.000000 45 H 11.556147 9.167796 2.260227 10.223825 0.000000 46 H 8.356578 8.027165 4.769050 7.688029 4.279918 47 H 13.081593 11.124379 4.703254 11.485174 2.451355 48 H 10.378819 10.227720 6.322891 9.316636 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468121776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069802559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000004 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2388 901. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000003459 -0.000002018 2 9 0.000000215 -0.000003830 -0.000001176 3 9 0.000000219 -0.000000423 -0.000001667 4 8 -0.000000192 0.000001528 0.000000562 5 7 -0.000001031 -0.000002050 0.000002863 6 7 0.000000162 0.000000185 -0.000001194 7 7 -0.000000996 -0.000000125 0.000003754 8 7 -0.000001694 -0.000002678 0.000004676 9 7 -0.000000242 0.000005642 0.000001789 10 6 0.000000085 -0.000000388 -0.000000009 11 6 0.000000591 -0.000000758 -0.000002160 12 6 -0.000000352 -0.000002236 0.000001111 13 6 0.000000160 -0.000000418 -0.000000532 14 6 0.000000933 0.000001178 -0.000003380 15 6 0.000000379 -0.000001019 -0.000002005 16 6 0.000000342 -0.000001978 -0.000001360 17 6 0.000000077 0.000001364 -0.000000407 18 6 0.000000549 -0.000000509 -0.000001017 19 6 -0.000000115 -0.000002195 -0.000001755 20 6 0.000000211 0.000001354 -0.000000726 21 6 -0.000000834 -0.000002955 0.000003527 22 6 0.000000160 -0.000002545 -0.000001456 23 6 0.000000697 -0.000000424 -0.000000861 24 6 0.000000031 0.000000719 -0.000000579 25 6 -0.000000989 -0.000000690 0.000005355 26 6 0.000000028 0.000000117 -0.000000410 27 6 0.000000047 0.000002599 0.000000322 28 6 -0.000000000 0.000001366 0.000000118 29 6 0.000000032 0.000003991 0.000000577 30 6 -0.000000044 0.000003282 0.000000794 31 6 -0.000000106 0.000004652 0.000001227 32 1 0.000000703 -0.000002063 -0.000002776 33 1 -0.000000491 -0.000001715 0.000001696 34 1 -0.000000265 -0.000003376 0.000000645 35 1 0.000000772 0.000002318 -0.000002786 36 1 0.000000962 0.000001337 -0.000003736 37 1 0.000001266 0.000000733 -0.000004844 38 1 -0.000000368 0.000001516 0.000001915 39 1 0.000000073 0.000002665 0.000000028 40 1 0.000000444 -0.000003516 -0.000001882 41 1 0.000000256 0.000002681 -0.000000505 42 1 -0.000000927 -0.000004793 0.000002877 43 1 0.000000200 -0.000003520 -0.000001369 44 1 -0.000001630 0.000000321 0.000006292 45 1 0.000000168 -0.000001399 -0.000000758 46 1 0.000000119 0.000003213 -0.000000050 47 1 -0.000000044 0.000000820 0.000000273 48 1 -0.000000073 0.000005482 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000062 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 7.00D-11 DEPred=-4.15D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.18565661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56500 0.43500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12733 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00001 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00001 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00001 -0.00001 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 -0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96976 D34 -0.81955 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 -0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00001 -0.93016 D53 2.21343 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 0.00000 -0.00001 1.85359 D64 -1.27817 -0.00000 -0.00001 -0.00000 -0.00002 -1.27819 D65 -2.27088 -0.00000 -0.00001 -0.00000 -0.00001 -2.27090 D66 0.88053 -0.00000 -0.00002 -0.00000 -0.00002 0.88051 D67 -0.17794 -0.00000 -0.00002 -0.00000 -0.00002 -0.17796 D68 2.97347 -0.00000 -0.00002 -0.00000 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 -0.00002 0.00000 -0.00002 -3.03719 D90 0.10462 -0.00000 -0.00002 0.00000 -0.00002 0.10460 D91 0.10999 -0.00000 -0.00003 0.00001 -0.00002 0.10996 D92 -3.03141 -0.00000 -0.00003 0.00001 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.185502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589715 2.604817 2 9 0 -3.553215 -0.922594 1.742779 3 9 0 -6.929466 -0.949147 -1.488827 4 8 0 -0.781924 0.296188 -1.225485 5 7 0 -2.162975 1.985910 0.796610 6 7 0 1.557652 -1.052114 0.242962 7 7 0 -1.952326 2.722405 -0.314872 8 7 0 -3.770024 3.465079 0.788684 9 7 0 8.637572 0.813669 -1.740352 10 6 0 -1.499930 -0.193385 -0.121938 11 6 0 -0.867506 -1.557385 0.270762 12 6 0 -1.362017 0.809635 1.042968 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773074 -2.484134 -0.937959 15 6 0 0.486265 -1.378403 0.890778 16 6 0 -3.928670 -0.756613 0.453161 17 6 0 -3.409641 -0.235968 -1.795243 18 6 0 2.649082 -0.943727 1.072458 19 6 0 -5.261912 -0.947341 0.151702 20 6 0 -4.738699 -0.418089 -2.151159 21 6 0 -3.256421 2.432404 1.429547 22 6 0 2.388545 -1.197880 2.391557 23 6 0 -5.642523 -0.770703 -1.166596 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940982 3.596734 -0.270605 26 6 0 5.117472 -0.564186 1.250498 27 6 0 4.009621 -0.218125 -0.859923 28 6 0 6.324768 -0.207204 0.682295 29 6 0 5.212701 0.139658 -1.438557 30 6 0 6.379306 0.147851 -0.669339 31 6 0 7.625309 0.515406 -1.260766 32 1 0 -1.527375 -1.994833 1.021247 33 1 0 -0.315937 1.101870 1.117544 34 1 0 -1.683436 0.381058 1.987346 35 1 0 -0.090131 -2.060864 -1.669904 36 1 0 -1.751060 -2.613698 -1.398589 37 1 0 -0.399885 -3.460434 -0.633898 38 1 0 -1.005502 1.237561 -1.313764 39 1 0 -2.679804 0.034335 -2.543594 40 1 0 -5.973247 -1.219441 0.915804 41 1 0 -5.075231 -0.290671 -3.169001 42 1 0 -3.627210 1.983661 2.335892 43 1 0 3.062512 -1.175374 3.230306 44 1 0 -3.059338 4.354100 -1.027011 45 1 0 5.093021 -0.845586 2.293886 46 1 0 3.100970 -0.226734 -1.443286 47 1 0 7.228192 -0.204192 1.274673 48 1 0 5.256854 0.414149 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945537 3.359672 6.046256 2.975118 0.000000 6 N 2.557852 5.327963 8.662613 3.073739 4.835202 7 N 5.860518 4.481383 6.295267 2.843516 1.349886 8 N 7.010912 4.495440 5.886809 4.798697 2.184174 9 N 9.332349 12.796957 15.668550 9.447739 11.156260 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549313 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165807 6.368736 2.795163 4.992178 15 C 1.744968 4.153441 7.799990 2.981800 4.283216 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238451 9.915079 4.311581 5.640457 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787706 3.382633 5.782997 4.211384 1.339997 22 C 1.711771 5.983411 10.096761 5.036577 5.778989 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608446 11.058024 5.102004 6.627973 25 C 6.977604 4.985265 6.169044 4.057946 2.083026 26 C 4.699343 8.692043 12.360453 6.455510 7.727477 27 C 4.960117 8.029124 10.981509 4.832914 6.760386 28 C 6.069808 9.960469 13.451355 7.375506 8.767245 29 C 6.275437 9.385657 12.190990 6.000453 7.924974 30 C 6.751812 10.277118 13.379028 7.184325 8.859911 31 C 8.175441 11.663984 14.630051 8.410164 10.109682 32 H 2.791836 2.402985 6.047852 3.294280 4.037421 33 H 3.250081 3.869024 7.398554 2.521121 2.072697 34 H 3.180965 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993498 6.931465 2.496353 5.172693 36 H 4.822956 3.996973 5.440107 3.071909 5.113215 37 H 3.908828 4.693902 7.047900 3.822060 5.900636 38 H 5.136277 4.527645 6.317095 0.971578 2.520605 39 H 6.388341 4.477896 4.487694 2.325495 3.902912 40 H 6.928411 2.574598 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646087 2.967081 5.842493 4.860722 2.124471 43 H 2.444568 6.785609 11.052648 6.066240 6.574367 44 H 7.932411 5.979895 6.581458 4.657537 3.120478 45 H 4.431103 8.664124 12.603961 6.942953 7.931499 46 H 4.882446 7.410358 10.056520 3.923997 6.133681 47 H 6.770410 10.815450 14.444070 8.406136 9.655004 48 H 7.094788 9.861946 12.302542 6.169366 8.263019 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585509 10.854547 12.937328 0.000000 10 C 3.196777 2.956978 4.400786 10.315153 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553921 12 C 3.553954 2.418860 3.593681 10.379723 1.543397 13 C 4.630225 3.287093 4.147058 11.736193 1.526371 14 C 2.979520 5.374655 6.881580 10.003979 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498294 4.074234 4.237975 12.852538 2.558660 17 C 5.430873 3.614863 4.528168 12.092977 2.539441 18 C 1.375147 6.044681 7.792498 6.845608 4.382225 19 C 6.820980 4.963677 4.701163 14.137775 3.846536 20 C 6.765933 4.582415 4.965885 13.439145 3.828558 21 C 6.060128 2.197218 1.319437 12.415137 3.519536 22 C 2.308266 6.444886 7.889257 7.756890 4.737817 23 C 7.342246 5.152164 5.027049 14.379171 4.311112 24 C 2.445947 6.802173 8.711651 5.379324 5.490867 25 C 6.489472 1.320550 1.351569 11.998688 4.057552 26 C 3.731691 7.951987 9.769127 4.820246 6.768389 27 C 2.814968 6.669978 8.763948 4.822622 5.558812 28 C 4.861304 8.836698 10.742523 3.501494 7.865931 29 C 4.196094 7.698757 9.834042 3.503586 6.848637 30 C 5.051787 8.727546 10.776769 2.586532 7.905597 31 C 6.444747 9.874039 11.947989 1.159155 9.223302 32 H 3.318409 4.921193 5.907132 10.901388 2.133739 33 H 2.985779 2.712143 4.198051 9.402975 2.148451 34 H 3.949875 3.294604 3.911755 10.982081 2.193795 35 H 2.718791 5.308818 7.079712 9.189162 2.805568 36 H 4.010089 5.448757 6.768451 10.944739 2.747876 37 H 3.225034 6.382739 7.832261 10.058222 3.485085 38 H 3.773032 2.024604 4.126101 9.661808 1.926789 39 H 5.186647 3.566812 4.905371 11.372580 2.703402 40 H 7.562748 5.763725 5.178328 14.988820 4.705344 41 H 7.497762 5.193959 5.610035 13.831181 4.698599 42 H 6.362317 3.221417 2.146823 12.977269 3.912259 43 H 3.347241 7.273897 8.612717 7.729491 5.746105 44 H 7.221951 2.096436 2.142938 12.241781 4.891884 45 H 4.092404 8.317036 9.970007 5.620680 7.051849 46 H 2.430332 5.958736 8.113060 5.641334 4.786999 47 H 5.825668 9.765937 11.604331 3.480340 8.839160 48 H 4.823141 7.873966 10.074422 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377678 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811505 20 C 4.706360 4.807467 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430300 5.995368 5.368447 22 C 3.902421 4.462682 6.132464 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510379 6.982252 5.285699 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145429 6.626781 8.271413 6.570698 4.715975 27 C 5.182513 5.790663 6.990129 5.292925 4.101858 28 C 7.329472 7.762132 9.367885 7.628171 5.958463 29 C 6.539927 7.059302 8.253781 6.554722 5.483567 30 C 7.503860 7.956006 9.365215 7.626011 6.284214 31 C 8.875243 9.282552 10.661071 8.923804 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714768 1.085744 2.893504 4.194698 3.000962 35 H 2.150346 4.149353 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747835 3.732110 39 H 3.706561 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663716 6.461516 41 H 5.580455 5.721828 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751073 6.231001 5.505679 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334633 6.780270 8.538390 6.894978 4.845080 46 H 4.522985 5.212846 6.146660 4.512142 3.689293 47 H 8.269177 8.652931 10.348888 8.608956 6.854175 48 H 6.998265 7.509691 8.503012 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188431 6.811809 4.132500 4.810813 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707618 1.466548 9.219153 9.076530 25 C 4.522278 4.151357 7.325873 5.119929 4.784044 26 C 9.083252 9.060680 2.503737 10.444414 10.427690 27 C 8.064157 7.478007 2.472178 9.355024 8.845360 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377983 8.637888 3.748475 10.650259 9.992460 30 C 10.408287 9.860957 4.259105 11.721413 11.230589 31 C 11.749468 11.073407 5.686461 13.046653 12.431126 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454789 3.602476 5.440110 5.705745 34 H 2.947727 4.203390 4.621990 4.235531 5.205814 35 H 4.576337 3.790132 4.033836 5.595132 4.953736 36 H 3.408773 2.926060 5.315649 4.184046 3.783259 37 H 4.576535 4.561199 4.306003 5.529206 5.512101 38 H 3.955208 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513791 3.859481 2.144235 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338361 4.694716 7.039723 4.004211 5.209360 43 H 7.534224 8.247872 2.209275 8.878392 9.507500 44 H 5.391293 4.667078 8.066027 5.860544 5.182447 45 H 9.207990 9.454515 2.733927 10.574684 10.798328 46 H 7.300214 6.520123 2.654666 8.544066 7.873888 47 H 11.200697 11.071986 4.642849 12.562485 12.449440 48 H 9.714072 8.717983 4.613319 10.928752 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763752 8.794373 0.000000 24 C 7.858230 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213025 8.084711 0.000000 26 C 8.895712 3.025000 11.030072 1.398391 9.195960 27 C 8.066124 3.762969 9.672812 1.398286 7.950555 28 C 9.966197 4.404187 12.122375 2.416914 10.061415 29 C 9.230858 4.943141 10.896725 2.417045 8.932974 30 C 10.122833 5.206367 12.067120 2.792795 9.945931 31 C 11.372102 6.610484 13.330353 4.220170 11.050859 32 H 4.770403 4.224608 4.818672 5.677302 5.910397 33 H 3.242548 3.771762 6.090677 4.619555 3.878423 34 H 2.644511 4.386054 5.191173 5.900091 4.125571 35 H 6.310424 4.835705 5.722490 4.811628 6.487973 36 H 5.977259 5.788444 4.312069 6.337261 6.423218 37 H 6.866087 4.695516 5.916391 5.335324 7.509512 38 H 3.744335 5.583935 5.055368 5.570203 3.224897 39 H 4.676438 7.180685 3.364805 7.310547 4.233837 40 H 4.580507 8.491047 2.155722 9.946759 5.813582 41 H 5.645339 9.351513 2.135856 9.737065 5.297889 42 H 1.077179 6.805484 4.890340 8.200934 3.141137 43 H 7.495846 1.076215 9.760848 2.939877 8.430382 44 H 3.125130 8.496501 5.740726 8.695989 1.076922 45 H 9.011408 2.729073 11.279736 2.155586 9.531842 46 H 7.465963 4.019540 8.764766 2.137951 7.245638 47 H 10.812157 5.065276 13.112438 3.397100 10.965720 48 H 9.584053 5.880749 11.042289 3.397311 9.067870 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684659 4.935911 6.782482 6.166469 6.994954 34 H 6.905707 6.393502 8.135142 7.704012 8.492360 35 H 6.155317 4.567245 7.079535 5.745941 6.908920 36 H 7.641655 6.262138 8.679878 7.488426 8.617471 37 H 6.510025 5.477901 7.585303 6.716343 7.679741 38 H 6.878411 5.241799 7.733333 6.315617 7.492539 39 H 8.692001 6.902673 9.568021 7.970185 9.251659 40 H 11.115099 10.188891 12.341811 11.511542 12.528676 41 H 11.112964 9.373987 12.033263 10.441320 11.732307 42 H 9.172734 8.566346 10.323571 9.787279 10.608109 43 H 2.918227 4.306195 4.251120 5.305743 5.287654 44 H 9.810035 8.420412 10.573015 9.292874 10.339654 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310455 3.326624 0.000000 34 H 9.860072 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677295 0.000000 36 H 9.885675 2.507716 4.711258 4.520808 1.771418 37 H 8.977973 2.481678 4.887660 4.824468 1.768631 38 H 8.661132 4.021567 2.530843 3.477143 3.441562 39 H 10.395789 4.260717 4.486807 4.652138 3.443777 40 H 13.880485 4.514214 6.118361 4.702369 6.481121 41 H 12.868365 5.748881 6.554733 6.208334 5.498372 42 H 11.904238 4.686791 3.636820 2.543241 6.701903 43 H 6.621750 5.159314 4.589502 5.146985 5.893667 44 H 11.355698 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838861 5.867980 6.893402 6.637288 46 H 4.588434 5.533685 4.471945 5.918547 3.687616 47 H 2.665328 8.940390 7.657960 8.959215 8.104049 48 H 2.666965 8.006614 6.670079 8.255247 5.947806 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030789 4.588942 2.400734 0.000000 40 H 5.012707 6.203708 5.973803 4.938234 0.000000 41 H 4.425034 6.191366 4.726530 2.496964 4.284237 42 H 6.213051 6.990954 4.555217 5.339179 4.216681 43 H 6.831246 5.669371 6.558930 8.232589 9.327583 44 H 7.099287 8.264029 3.743432 4.593957 6.582534 45 H 7.975088 6.751397 7.385568 9.197406 11.158008 46 H 5.407567 4.834037 4.361656 5.890347 9.428265 47 H 9.673624 8.510776 8.750564 10.620944 13.245282 48 H 7.710627 7.101322 6.423494 7.945975 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.390221 7.451970 0.000000 44 H 5.497803 4.153381 9.283150 0.000000 45 H 11.556141 9.167814 2.260223 10.223797 0.000000 46 H 8.356580 8.027231 4.769053 7.688089 4.279919 47 H 13.081587 11.124416 4.703252 11.485166 2.451354 48 H 10.378819 10.227794 6.322893 9.316704 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462054810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063735540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2308 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003502 -0.000002113 2 9 0.000000181 -0.000003782 -0.000001405 3 9 0.000000283 -0.000000426 -0.000001593 4 8 -0.000000142 0.000001543 0.000000560 5 7 -0.000000813 -0.000001707 0.000002620 6 7 0.000000317 0.000000225 -0.000001254 7 7 -0.000001252 -0.000000409 0.000004217 8 7 -0.000001625 -0.000002259 0.000005009 9 7 -0.000000186 0.000005704 0.000001751 10 6 -0.000000015 -0.000000354 -0.000000216 11 6 0.000000519 -0.000000694 -0.000002100 12 6 -0.000000444 -0.000001893 0.000001293 13 6 0.000000038 -0.000000429 -0.000000706 14 6 0.000000921 0.000001062 -0.000003451 15 6 0.000000406 -0.000001116 -0.000001798 16 6 0.000000456 -0.000002075 -0.000001135 17 6 0.000000221 0.000001304 -0.000000225 18 6 0.000000300 -0.000000571 -0.000001033 19 6 0.000000260 -0.000002166 -0.000001391 20 6 0.000000347 0.000001366 -0.000000742 21 6 -0.000000695 -0.000003564 0.000003559 22 6 0.000000274 -0.000002536 -0.000001481 23 6 0.000000304 -0.000000381 -0.000001325 24 6 0.000000108 0.000000736 -0.000000451 25 6 -0.000000985 -0.000000852 0.000004927 26 6 0.000000149 0.000000067 -0.000000384 27 6 0.000000115 0.000002732 0.000000035 28 6 0.000000026 0.000001370 0.000000048 29 6 0.000000100 0.000004005 0.000000690 30 6 0.000000014 0.000003327 0.000000679 31 6 -0.000000430 0.000004517 0.000001430 32 1 0.000000658 -0.000002018 -0.000002807 33 1 -0.000000568 -0.000001741 0.000001719 34 1 -0.000000267 -0.000003465 0.000000604 35 1 0.000000802 0.000002352 -0.000002802 36 1 0.000001014 0.000001363 -0.000003675 37 1 0.000001268 0.000000753 -0.000004829 38 1 -0.000000391 0.000001422 0.000001864 39 1 0.000000032 0.000002624 0.000000090 40 1 0.000000319 -0.000003511 -0.000001880 41 1 0.000000224 0.000002661 -0.000000529 42 1 -0.000000928 -0.000004659 0.000002859 43 1 0.000000220 -0.000003507 -0.000001361 44 1 -0.000001642 0.000000397 0.000006216 45 1 0.000000145 -0.000001444 -0.000000797 46 1 0.000000112 0.000003224 0.000000003 47 1 -0.000000072 0.000000800 0.000000239 48 1 -0.000000088 0.000005505 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000063 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -6.73D-11 DEPred=-2.19D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.11037444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43774 0.56226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R4 2.52962 0.00000 -0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 0.00000 -0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 -0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 -0.00001 0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00001 0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00001 0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00001 -0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00001 -0.00001 0.00000 1.05764 D12 3.12706 0.00000 0.00001 -0.00001 0.00000 3.12706 D13 1.96348 0.00000 0.00001 -0.00001 0.00000 1.96348 D14 -2.24633 0.00000 0.00001 -0.00001 0.00000 -2.24632 D15 -0.17691 0.00000 0.00001 -0.00001 0.00000 -0.17691 D16 -0.02216 -0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96976 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23092 D36 1.18634 -0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 0.00000 0.00001 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00001 0.00001 0.00002 -3.03717 D90 0.10460 0.00000 0.00001 0.00001 0.00002 0.10462 D91 0.10996 0.00000 0.00001 0.00001 0.00002 0.10998 D92 -3.03143 0.00000 0.00001 0.00001 0.00002 -3.03141 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.772705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589730 2.604816 2 9 0 -3.553212 -0.922579 1.742784 3 9 0 -6.929470 -0.949141 -1.488815 4 8 0 -0.781924 0.296176 -1.225493 5 7 0 -2.162964 1.985910 0.796599 6 7 0 1.557649 -1.052117 0.242964 7 7 0 -1.952318 2.722399 -0.314888 8 7 0 -3.770008 3.465086 0.788674 9 7 0 8.637562 0.813698 -1.740342 10 6 0 -1.499929 -0.193390 -0.121941 11 6 0 -0.867509 -1.557390 0.270762 12 6 0 -1.362008 0.809635 1.042959 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484144 -0.937955 15 6 0 0.486263 -1.378411 0.890779 16 6 0 -3.928669 -0.756606 0.453166 17 6 0 -3.409643 -0.235978 -1.795243 18 6 0 2.649079 -0.943734 1.072459 19 6 0 -5.261913 -0.947331 0.151711 20 6 0 -4.738702 -0.418097 -2.151155 21 6 0 -3.256405 2.432412 1.429540 22 6 0 2.388544 -1.197894 2.391558 23 6 0 -5.642526 -0.770700 -1.166588 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940971 3.596731 -0.270621 26 6 0 5.117472 -0.564207 1.250495 27 6 0 4.009612 -0.218098 -0.859913 28 6 0 6.324766 -0.207218 0.682294 29 6 0 5.212690 0.139693 -1.438545 30 6 0 6.379299 0.147866 -0.669333 31 6 0 7.625300 0.515429 -1.260758 32 1 0 -1.527379 -1.994835 1.021249 33 1 0 -0.315927 1.101866 1.117530 34 1 0 -1.683426 0.381063 1.987341 35 1 0 -0.090133 -2.060878 -1.669901 36 1 0 -1.751064 -2.613706 -1.398586 37 1 0 -0.399893 -3.460444 -0.633891 38 1 0 -1.005501 1.237548 -1.313776 39 1 0 -2.679807 0.034318 -2.543597 40 1 0 -5.973247 -1.219423 0.915816 41 1 0 -5.075235 -0.290684 -3.168998 42 1 0 -3.627190 1.983675 2.335889 43 1 0 3.062511 -1.175390 3.230306 44 1 0 -3.059328 4.354094 -1.027030 45 1 0 5.093025 -0.845631 2.293877 46 1 0 3.100958 -0.226691 -1.443272 47 1 0 7.228193 -0.204223 1.274667 48 1 0 5.256839 0.414206 -2.482579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531200 4.239820 6.277936 0.000000 5 N 4.945545 3.359668 6.046257 2.975119 0.000000 6 N 2.557851 5.327959 8.662612 3.073737 4.835192 7 N 5.860528 4.481377 6.295264 2.843516 1.349886 8 N 7.010919 4.495435 5.886812 4.798698 2.184174 9 N 9.332348 12.796945 15.668547 9.447731 11.156232 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809158 12 C 3.549321 2.879530 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953264 4.165812 6.368739 2.795162 4.992178 15 C 1.744967 4.153439 7.799989 2.981802 4.283215 16 C 5.204051 1.353377 3.579548 3.718636 3.279796 17 C 6.195071 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238446 9.915077 4.311582 5.640449 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345988 4.101542 2.349503 4.125910 4.593793 21 C 5.787712 3.382630 5.783002 4.211385 1.339997 22 C 1.711771 5.983408 10.096759 5.036582 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058022 5.102002 6.627959 25 C 6.977613 4.985259 6.169042 4.057947 2.083026 26 C 4.699343 8.692039 12.360453 6.455513 7.727475 27 C 4.960116 8.029112 10.981505 4.832902 6.760353 28 C 6.069808 9.960464 13.451354 7.375506 8.767236 29 C 6.275436 9.385645 12.190986 6.000440 7.924939 30 C 6.751811 10.277108 13.379025 7.184318 8.859888 31 C 8.175441 11.663973 14.630048 8.410156 10.109656 32 H 2.791835 2.402987 6.047849 3.294280 4.037421 33 H 3.250093 3.869023 7.398555 2.521120 2.072697 34 H 3.180969 2.292464 6.432268 3.337995 2.055081 35 H 4.379220 4.993502 6.931470 2.496352 5.172693 36 H 4.822953 3.996981 5.440111 3.071906 5.113216 37 H 3.908821 4.693907 7.047901 3.822059 5.900636 38 H 5.136286 4.527643 6.317093 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902916 40 H 6.928409 2.574599 2.601858 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749120 5.421270 42 H 5.646090 2.967080 5.842501 4.860724 2.124471 43 H 2.444568 6.785605 11.052646 6.066245 6.574370 44 H 7.932421 5.979889 6.581455 4.657537 3.120478 45 H 4.431103 8.664124 12.603961 6.942961 7.931509 46 H 4.882445 7.410343 10.056514 3.923976 6.133636 47 H 6.770411 10.815446 14.444070 8.406139 9.655002 48 H 7.094787 9.861931 12.302536 6.169348 8.262973 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006201 2.252428 0.000000 9 N 7.585508 10.854521 12.937294 0.000000 10 C 3.196772 2.956976 4.400787 10.315143 0.000000 11 C 2.477391 4.453807 5.823916 10.000649 1.553920 12 C 3.553943 2.418860 3.593681 10.379701 1.543397 13 C 4.630223 3.287090 4.147059 11.736186 1.526371 14 C 2.979523 5.374654 6.881582 10.003986 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524843 16 C 5.498291 4.074229 4.237974 12.852529 2.558660 17 C 5.430871 3.614863 4.528174 12.092972 2.539440 18 C 1.375147 6.044677 7.792490 6.845608 4.382223 19 C 6.820978 4.963673 4.701162 14.137768 3.846536 20 C 6.765932 4.582415 4.965891 13.439142 3.828558 21 C 6.060118 2.197218 1.319437 12.415105 3.519537 22 C 2.308266 6.444891 7.889257 7.756889 4.737819 23 C 7.342245 5.152161 5.027052 14.379166 4.311112 24 C 2.445947 6.802162 8.711636 5.379324 5.490862 25 C 6.489464 1.320549 1.351569 11.998657 4.057552 26 C 3.731690 7.951989 9.769124 4.820246 6.768388 27 C 2.814969 6.669946 8.763913 4.822622 5.558800 28 C 4.861303 8.836693 10.742513 3.501494 7.865929 29 C 4.196094 7.698722 9.834003 3.503585 6.848624 30 C 5.051787 8.727525 10.776742 2.586531 7.905588 31 C 6.444747 9.874014 11.947958 1.159155 9.223293 32 H 3.318410 4.921192 5.907132 10.901388 2.133739 33 H 2.985766 2.712144 4.198051 9.402949 2.148450 34 H 3.949864 3.294604 3.911755 10.982058 2.193796 35 H 2.718794 5.308816 7.079714 9.189168 2.805569 36 H 4.010091 5.448754 6.768453 10.944745 2.747876 37 H 3.225040 6.382737 7.832263 10.058236 3.485085 38 H 3.773029 2.024604 4.126102 9.661794 1.926789 39 H 5.186646 3.566814 4.905379 11.372576 2.703401 40 H 7.562746 5.763719 5.178325 14.988812 4.705344 41 H 7.497761 5.193960 5.610044 13.831179 4.698599 42 H 6.362306 3.221417 2.146823 12.977236 3.912261 43 H 3.347241 7.273904 8.612717 7.729490 5.746107 44 H 7.221944 2.096436 2.142938 12.241750 4.891883 45 H 4.092403 8.317052 9.970018 5.620680 7.051853 46 H 2.430333 5.958689 8.113012 5.641334 4.786980 47 H 5.825668 9.765940 11.604329 3.480340 8.839160 48 H 4.823141 7.873917 10.074370 3.484222 7.183014 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377670 5.854526 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807468 2.431242 4.633204 6.121750 21 C 4.792506 2.524201 3.430303 5.995370 5.368444 22 C 3.902421 4.462682 6.132465 4.768223 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915482 5.510366 6.982249 5.285703 3.572124 25 C 5.581873 3.462156 4.001741 6.490156 6.151977 26 C 6.145428 6.626777 8.271413 6.570696 4.715975 27 C 5.182513 5.790636 6.990120 5.292937 4.101858 28 C 7.329471 7.762124 9.367883 7.628171 5.958463 29 C 6.539927 7.059274 8.253772 6.554734 5.483567 30 C 7.503859 7.955987 9.365209 7.626017 6.284214 31 C 8.875243 9.282531 10.661064 8.923810 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893506 4.194699 3.000957 35 H 2.150346 4.149352 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663721 6.461515 41 H 5.580453 5.721830 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751077 6.231004 5.505675 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436923 4.441727 4.784914 7.210850 7.007911 45 H 6.334631 6.780277 8.538393 6.894971 4.845079 46 H 4.522986 5.212809 6.146647 4.512160 3.689293 47 H 8.269176 8.652928 10.348888 8.608953 6.854175 48 H 6.998265 7.509655 8.502999 6.866309 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188437 6.811799 4.132502 4.810819 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707617 1.466548 9.219150 9.076529 25 C 4.522274 4.151359 7.325868 5.119925 4.784045 26 C 9.083250 9.060681 2.503737 10.444412 10.427691 27 C 8.064148 7.478001 2.472178 9.355017 8.845355 28 C 10.270699 10.044786 3.769000 11.622410 11.422488 29 C 9.377973 8.637881 3.748474 10.650251 9.992455 30 C 10.408280 9.860953 4.259105 11.721407 11.230587 31 C 11.749460 11.073403 5.686460 13.046647 12.431124 32 H 2.760820 3.816952 4.306999 3.974935 4.781511 33 H 4.116698 4.454789 3.602468 5.440109 5.705746 34 H 2.947728 4.203391 4.621980 4.235532 5.205816 35 H 4.576341 3.790134 4.033836 5.595138 4.953739 36 H 3.408779 2.926058 5.315650 4.184052 3.783259 37 H 4.576538 4.561197 4.306007 5.529209 5.512100 38 H 3.955206 2.860592 4.879351 5.003838 4.168832 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146752 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338364 4.694724 7.039711 4.004216 5.209369 43 H 7.534222 8.247873 2.209275 8.878389 9.507500 44 H 5.391288 4.667079 8.066024 5.860539 5.182447 45 H 9.207992 9.454519 2.733926 10.574684 10.798331 46 H 7.300201 6.520114 2.654666 8.544056 7.873881 47 H 11.200695 11.071987 4.642849 12.562483 12.449441 48 H 9.714060 8.717974 4.613319 10.928742 10.035607 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858214 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213023 8.084699 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195961 27 C 8.066090 3.762968 9.672807 1.398286 7.950521 28 C 9.966186 4.404187 12.122374 2.416914 10.061409 29 C 9.230820 4.943140 10.896720 2.417045 8.932936 30 C 10.122806 5.206366 12.067117 2.792795 9.945907 31 C 11.372072 6.610484 13.330349 4.220170 11.050831 32 H 4.770403 4.224608 4.818669 5.677302 5.910396 33 H 3.242547 3.771764 6.090678 4.619539 3.878423 34 H 2.644511 4.386050 5.191175 5.900076 4.125571 35 H 6.310425 4.835704 5.722495 4.811631 6.487974 36 H 5.977262 5.788443 4.312073 6.337264 6.423217 37 H 6.866088 4.695514 5.916392 5.335331 7.509512 38 H 3.744336 5.583943 5.055366 5.570199 3.224897 39 H 4.676445 7.180688 3.364805 7.310546 4.233842 40 H 4.580507 8.491043 2.155722 9.946755 5.813577 41 H 5.645347 9.351513 2.135856 9.737065 5.297893 42 H 1.077179 6.805478 4.890348 8.200916 3.141137 43 H 7.495845 1.076215 9.760846 2.939877 8.430387 44 H 3.125130 8.496506 5.740723 8.695979 1.076922 45 H 9.011416 2.729074 11.279737 2.155586 9.531858 46 H 7.465918 4.019538 8.764759 2.137951 7.245589 47 H 10.812152 5.065277 13.112438 3.397100 10.965722 48 H 9.584005 5.880748 11.042282 3.397311 9.067817 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684655 4.935876 6.782473 6.166434 6.994930 34 H 6.905700 6.393476 8.135132 7.703985 8.492340 35 H 6.155314 4.567256 7.079534 5.745953 6.908925 36 H 7.641653 6.262148 8.679878 7.488436 8.617476 37 H 6.510024 5.477922 7.585305 6.716364 7.679753 38 H 6.878416 5.241780 7.733334 6.315596 7.492529 39 H 8.692003 6.902668 9.568022 7.970179 9.251657 40 H 11.115096 10.188883 12.341808 11.511534 12.528670 41 H 11.112966 9.373985 12.033264 10.441317 11.732306 42 H 9.172726 8.566312 10.323557 9.787242 10.608081 43 H 2.918229 4.306194 4.251121 5.305741 5.287653 44 H 9.810039 8.420378 10.573011 9.292836 10.339631 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310430 3.326626 0.000000 34 H 9.860050 2.569547 1.773748 0.000000 35 H 8.144487 3.051610 4.221813 4.677294 0.000000 36 H 9.885681 2.507716 4.711257 4.520810 1.771418 37 H 8.977987 2.481677 4.887658 4.824468 1.768631 38 H 8.661119 4.021567 2.530844 3.477143 3.441561 39 H 10.395786 4.260713 4.486807 4.652140 3.443777 40 H 13.880478 4.514213 6.118361 4.702370 6.481127 41 H 12.868364 5.748877 6.554733 6.208336 5.498375 42 H 11.904207 4.686793 3.636818 2.543240 6.701906 43 H 6.621750 5.159314 4.589506 5.146982 5.893665 44 H 11.355670 6.844794 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867989 6.893405 6.637280 46 H 4.588434 5.533687 4.471898 5.918513 3.687636 47 H 2.665327 8.940389 7.657957 8.959209 8.104045 48 H 2.666965 8.006616 6.670036 8.255214 5.947823 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030783 4.588938 2.400734 0.000000 40 H 5.012715 6.203712 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726529 2.496964 4.284237 42 H 6.213057 6.990957 4.555219 5.339187 4.216684 43 H 6.831245 5.669368 6.558939 8.232592 9.327579 44 H 7.099285 8.264028 3.743432 4.593961 6.582527 45 H 7.975081 6.751386 7.385581 9.197411 11.158008 46 H 5.407583 4.834068 4.361624 5.890337 9.428255 47 H 9.673621 8.510773 8.750569 10.620946 13.245279 48 H 7.710642 7.101350 6.423464 7.945966 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.390222 7.451965 0.000000 44 H 5.497805 4.153381 9.283157 0.000000 45 H 11.556144 9.167818 2.260227 10.223816 0.000000 46 H 8.356575 8.027188 4.769051 7.688040 4.279919 47 H 13.081589 11.124407 4.703254 11.485171 2.451354 48 H 10.378815 10.227748 6.322891 9.316649 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466751582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068432291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1608 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2778 2552. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003479 -0.000002052 2 9 0.000000209 -0.000003804 -0.000001334 3 9 0.000000402 -0.000000411 -0.000001587 4 8 -0.000000104 0.000001393 0.000000538 5 7 -0.000000825 -0.000001994 0.000002972 6 7 0.000000324 0.000000201 -0.000001271 7 7 -0.000000974 -0.000000225 0.000003882 8 7 -0.000001309 -0.000002580 0.000004893 9 7 -0.000000238 0.000005666 0.000001774 10 6 0.000000077 -0.000000390 -0.000000219 11 6 0.000000509 -0.000000717 -0.000002121 12 6 -0.000000378 -0.000002039 0.000001193 13 6 0.000000167 -0.000000409 -0.000000468 14 6 0.000000919 0.000001053 -0.000003418 15 6 0.000000440 -0.000001088 -0.000001834 16 6 0.000000153 -0.000002119 -0.000001193 17 6 0.000000116 0.000001341 -0.000000420 18 6 0.000000283 -0.000000557 -0.000001027 19 6 0.000000290 -0.000002143 -0.000001539 20 6 0.000000177 0.000001336 -0.000000706 21 6 -0.000001077 -0.000003107 0.000003403 22 6 0.000000234 -0.000002550 -0.000001458 23 6 0.000000344 -0.000000413 -0.000001145 24 6 0.000000119 0.000000746 -0.000000467 25 6 -0.000001437 -0.000000660 0.000005249 26 6 0.000000117 0.000000088 -0.000000373 27 6 0.000000090 0.000002706 0.000000055 28 6 0.000000001 0.000001351 0.000000174 29 6 -0.000000004 0.000003968 0.000000629 30 6 -0.000000043 0.000003294 0.000000704 31 6 -0.000000182 0.000004612 0.000001310 32 1 0.000000653 -0.000002020 -0.000002802 33 1 -0.000000492 -0.000001705 0.000001718 34 1 -0.000000301 -0.000003473 0.000000650 35 1 0.000000820 0.000002367 -0.000002819 36 1 0.000000987 0.000001360 -0.000003690 37 1 0.000001264 0.000000760 -0.000004829 38 1 -0.000000422 0.000001556 0.000001880 39 1 0.000000105 0.000002670 0.000000036 40 1 0.000000388 -0.000003507 -0.000001922 41 1 0.000000243 0.000002679 -0.000000533 42 1 -0.000000876 -0.000004687 0.000002796 43 1 0.000000220 -0.000003506 -0.000001362 44 1 -0.000001576 0.000000329 0.000006246 45 1 0.000000148 -0.000001407 -0.000000781 46 1 0.000000121 0.000003202 -0.000000011 47 1 -0.000000040 0.000000831 0.000000253 48 1 -0.000000066 0.000005482 0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000021 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 1.41D-11 DEPred=-1.77D-11 R=-7.95D-01 Trust test=-7.95D-01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.62552916D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27089 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88052 -0.00000 0.00000 -0.00001 -0.00001 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00002 -0.00002 -3.03719 D90 0.10462 -0.00000 0.00000 -0.00002 -0.00002 0.10460 D91 0.10998 -0.00000 0.00000 -0.00002 -0.00002 0.10996 D92 -3.03141 -0.00000 0.00000 -0.00002 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.555633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589717 2.604817 2 9 0 -3.553215 -0.922594 1.742780 3 9 0 -6.929467 -0.949146 -1.488825 4 8 0 -0.781925 0.296186 -1.225486 5 7 0 -2.162974 1.985910 0.796609 6 7 0 1.557652 -1.052115 0.242962 7 7 0 -1.952323 2.722405 -0.314874 8 7 0 -3.770023 3.465080 0.788681 9 7 0 8.637571 0.813672 -1.740351 10 6 0 -1.499930 -0.193386 -0.121938 11 6 0 -0.867507 -1.557386 0.270762 12 6 0 -1.362016 0.809635 1.042967 13 6 0 -2.968106 -0.399161 -0.485152 14 6 0 -0.773074 -2.484135 -0.937959 15 6 0 0.486265 -1.378404 0.890778 16 6 0 -3.928670 -0.756614 0.453162 17 6 0 -3.409642 -0.235968 -1.795242 18 6 0 2.649082 -0.943728 1.072458 19 6 0 -5.261912 -0.947341 0.151704 20 6 0 -4.738700 -0.418089 -2.151158 21 6 0 -3.256420 2.432405 1.429545 22 6 0 2.388545 -1.197882 2.391557 23 6 0 -5.642524 -0.770702 -1.166594 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940979 3.596734 -0.270607 26 6 0 5.117472 -0.564187 1.250498 27 6 0 4.009621 -0.218123 -0.859922 28 6 0 6.324767 -0.207204 0.682295 29 6 0 5.212700 0.139661 -1.438556 30 6 0 6.379306 0.147853 -0.669338 31 6 0 7.625308 0.515409 -1.260765 32 1 0 -1.527375 -1.994834 1.021247 33 1 0 -0.315936 1.101870 1.117542 34 1 0 -1.683436 0.381059 1.987346 35 1 0 -0.090131 -2.060865 -1.669904 36 1 0 -1.751060 -2.613699 -1.398589 37 1 0 -0.399886 -3.460435 -0.633898 38 1 0 -1.005501 1.237560 -1.313764 39 1 0 -2.679805 0.034335 -2.543594 40 1 0 -5.973246 -1.219441 0.915806 41 1 0 -5.075232 -0.290670 -3.169000 42 1 0 -3.627210 1.983662 2.335889 43 1 0 3.062512 -1.175376 3.230307 44 1 0 -3.059334 4.354101 -1.027013 45 1 0 5.093021 -0.845588 2.293886 46 1 0 3.100969 -0.226731 -1.443285 47 1 0 7.228191 -0.204194 1.274673 48 1 0 5.256852 0.414153 -2.482595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531194 4.239820 6.277935 0.000000 5 N 4.945539 3.359674 6.046256 2.975118 0.000000 6 N 2.557851 5.327963 8.662614 3.073739 4.835202 7 N 5.860519 4.481385 6.295268 2.843517 1.349886 8 N 7.010914 4.495442 5.886808 4.798697 2.184174 9 N 9.332349 12.796955 15.668550 9.447739 11.156257 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549314 2.879533 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410599 2.824839 14 C 3.953268 4.165807 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981800 4.283217 16 C 5.204051 1.353378 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238450 9.915079 4.311582 5.640456 19 C 6.511873 2.334905 2.339247 4.849052 4.315471 20 C 7.345989 4.101542 2.349503 4.125910 4.593790 21 C 5.787708 3.382635 5.782996 4.211383 1.339997 22 C 1.711771 5.983411 10.096761 5.036578 5.778989 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608445 11.058024 5.102004 6.627972 25 C 6.977606 4.985267 6.169045 4.057946 2.083026 26 C 4.699343 8.692043 12.360454 6.455510 7.727477 27 C 4.960116 8.029123 10.981509 4.832914 6.760383 28 C 6.069808 9.960469 13.451355 7.375507 8.767244 29 C 6.275437 9.385656 12.190990 6.000452 7.924971 30 C 6.751812 10.277117 13.379028 7.184325 8.859909 31 C 8.175441 11.663983 14.630051 8.410164 10.109679 32 H 2.791836 2.402985 6.047853 3.294280 4.037422 33 H 3.250083 3.869024 7.398554 2.521121 2.072697 34 H 3.180966 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993498 6.931466 2.496353 5.172693 36 H 4.822956 3.996974 5.440108 3.071908 5.113215 37 H 3.908827 4.693902 7.047901 3.822059 5.900636 38 H 5.136277 4.527645 6.317096 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902911 40 H 6.928410 2.574598 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749119 5.421265 42 H 5.646089 2.967082 5.842491 4.860721 2.124471 43 H 2.444568 6.785608 11.052648 6.066240 6.574368 44 H 7.932412 5.979898 6.581460 4.657537 3.120478 45 H 4.431103 8.664124 12.603961 6.942954 7.931499 46 H 4.882446 7.410357 10.056520 3.923995 6.133677 47 H 6.770410 10.815449 14.444070 8.406136 9.655003 48 H 7.094788 9.861945 12.302541 6.169365 8.263014 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006210 2.252428 0.000000 9 N 7.585508 10.854543 12.937324 0.000000 10 C 3.196776 2.956978 4.400786 10.315152 0.000000 11 C 2.477391 4.453808 5.823917 10.000649 1.553921 12 C 3.553953 2.418860 3.593681 10.379721 1.543397 13 C 4.630225 3.287094 4.147058 11.736193 1.526371 14 C 2.979521 5.374656 6.881580 10.003979 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498294 4.074236 4.237976 12.852537 2.558660 17 C 5.430873 3.614864 4.528167 12.092977 2.539440 18 C 1.375147 6.044680 7.792498 6.845608 4.382225 19 C 6.820980 4.963679 4.701164 14.137775 3.846536 20 C 6.765933 4.582416 4.965883 13.439145 3.828558 21 C 6.060128 2.197218 1.319437 12.415134 3.519536 22 C 2.308266 6.444886 7.889258 7.756890 4.737817 23 C 7.342246 5.152165 5.027049 14.379170 4.311112 24 C 2.445947 6.802171 8.711650 5.379324 5.490867 25 C 6.489471 1.320549 1.351569 11.998683 4.057553 26 C 3.731691 7.951986 9.769126 4.820246 6.768389 27 C 2.814968 6.669975 8.763945 4.822622 5.558811 28 C 4.861304 8.836696 10.742522 3.501494 7.865931 29 C 4.196094 7.698753 9.834038 3.503585 6.848636 30 C 5.051787 8.727543 10.776766 2.586531 7.905596 31 C 6.444747 9.874035 11.947985 1.159155 9.223301 32 H 3.318409 4.921194 5.907133 10.901388 2.133739 33 H 2.985778 2.712142 4.198051 9.402973 2.148451 34 H 3.949875 3.294604 3.911755 10.982079 2.193796 35 H 2.718791 5.308818 7.079712 9.189162 2.805568 36 H 4.010089 5.448757 6.768450 10.944739 2.747876 37 H 3.225035 6.382739 7.832262 10.058223 3.485085 38 H 3.773031 2.024604 4.126101 9.661806 1.926789 39 H 5.186648 3.566812 4.905369 11.372580 2.703402 40 H 7.562748 5.763727 5.178329 14.988819 4.705344 41 H 7.497762 5.193959 5.610033 13.831181 4.698599 42 H 6.362317 3.221417 2.146823 12.977266 3.912258 43 H 3.347241 7.273897 8.612718 7.729491 5.746105 44 H 7.221950 2.096436 2.142938 12.241775 4.891884 45 H 4.092404 8.317036 9.970008 5.620680 7.051849 46 H 2.430332 5.958731 8.113056 5.641334 4.786997 47 H 5.825668 9.765935 11.604330 3.480340 8.839160 48 H 4.823140 7.873960 10.074417 3.484222 7.183030 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377677 5.854528 4.257438 2.213533 19 C 4.438145 4.369269 2.442874 4.868138 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792506 2.524201 3.430300 5.995368 5.368448 22 C 3.902421 4.462682 6.132464 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510378 6.982252 5.285700 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626781 8.271413 6.570698 4.715975 27 C 5.182513 5.790661 6.990128 5.292926 4.101858 28 C 7.329472 7.762132 9.367885 7.628171 5.958463 29 C 6.539927 7.059300 8.253781 6.554723 5.483567 30 C 7.503860 7.956004 9.365215 7.626012 6.284214 31 C 8.875243 9.282550 10.661070 8.923804 7.692957 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714769 1.085744 2.893505 4.194699 3.000963 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747834 3.732109 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663716 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941632 2.860260 3.751071 6.231001 5.505680 43 H 4.934560 5.319885 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784917 7.210851 7.007911 45 H 6.334633 6.780270 8.538391 6.894978 4.845080 46 H 4.522985 5.212844 6.146659 4.512143 3.689292 47 H 8.269177 8.652930 10.348888 8.608956 6.854175 48 H 6.998265 7.509688 8.503011 6.866294 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188430 6.811809 4.132501 4.810811 22 C 6.622635 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707619 1.466548 9.219153 9.076530 25 C 4.522280 4.151357 7.325872 5.119932 4.784044 26 C 9.083251 9.060680 2.503737 10.444414 10.427691 27 C 8.064156 7.478007 2.472178 9.355024 8.845360 28 C 10.270702 10.044787 3.769000 11.622413 11.422488 29 C 9.377982 8.637888 3.748474 10.650258 9.992460 30 C 10.408286 9.860957 4.259105 11.721413 11.230589 31 C 11.749467 11.073407 5.686461 13.046653 12.431126 32 H 2.760820 3.816956 4.306999 3.974936 4.781515 33 H 4.116699 4.454788 3.602476 5.440110 5.705744 34 H 2.947728 4.203389 4.621990 4.235531 5.205813 35 H 4.576337 3.790133 4.033836 5.595133 4.953737 36 H 3.408773 2.926061 5.315649 4.184046 3.783260 37 H 4.576534 4.561200 4.306004 5.529206 5.512101 38 H 3.955208 2.860594 4.879349 5.003841 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338361 4.694714 7.039723 4.004210 5.209357 43 H 7.534223 8.247872 2.209275 8.878391 9.507500 44 H 5.391295 4.667078 8.066026 5.860547 5.182448 45 H 9.207991 9.454516 2.733927 10.574684 10.798329 46 H 7.300213 6.520123 2.654666 8.544065 7.873888 47 H 11.200697 11.071986 4.642849 12.562485 12.449440 48 H 9.714071 8.717983 4.613319 10.928751 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858229 2.533826 9.730171 0.000000 25 C 2.084630 7.647176 5.213026 8.084709 0.000000 26 C 8.895712 3.025000 11.030072 1.398391 9.195959 27 C 8.066121 3.762969 9.672812 1.398285 7.950551 28 C 9.966196 4.404187 12.122375 2.416914 10.061413 29 C 9.230855 4.943141 10.896725 2.417045 8.932970 30 C 10.122831 5.206367 12.067120 2.792795 9.945928 31 C 11.372099 6.610484 13.330353 4.220170 11.050855 32 H 4.770404 4.224608 4.818672 5.677302 5.910398 33 H 3.242548 3.771762 6.090677 4.619554 3.878423 34 H 2.644511 4.386054 5.191173 5.900090 4.125571 35 H 6.310424 4.835705 5.722491 4.811629 6.487973 36 H 5.977258 5.788444 4.312070 6.337262 6.423218 37 H 6.866087 4.695516 5.916391 5.335325 7.509513 38 H 3.744334 5.583935 5.055369 5.570202 3.224896 39 H 4.676436 7.180686 3.364805 7.310547 4.233836 40 H 4.580508 8.491046 2.155722 9.946759 5.813585 41 H 5.645337 9.351513 2.135856 9.737065 5.297889 42 H 1.077179 6.805485 4.890338 8.200933 3.141137 43 H 7.495848 1.076215 9.760848 2.939877 8.430382 44 H 3.125130 8.496501 5.740728 8.695987 1.076922 45 H 9.011409 2.729073 11.279736 2.155586 9.531842 46 H 7.465960 4.019540 8.764766 2.137951 7.245633 47 H 10.812156 5.065277 13.112438 3.397100 10.965718 48 H 9.584048 5.880749 11.042289 3.397311 9.067863 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364495 33 H 5.684658 4.935908 6.782481 6.166466 6.994952 34 H 6.905706 6.393500 8.135142 7.704010 8.492359 35 H 6.155317 4.567246 7.079535 5.745942 6.908920 36 H 7.641655 6.262139 8.679878 7.488427 8.617472 37 H 6.510026 5.477903 7.585304 6.716345 7.679742 38 H 6.878410 5.241796 7.733332 6.315614 7.492537 39 H 8.692002 6.902674 9.568021 7.970185 9.251660 40 H 11.115098 10.188890 12.341811 11.511541 12.528676 41 H 11.112965 9.373988 12.033263 10.441320 11.732307 42 H 9.172735 8.566343 10.323571 9.787276 10.608107 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810034 8.420408 10.573013 9.292869 10.339650 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310453 3.326625 0.000000 34 H 9.860070 2.569547 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677296 0.000000 36 H 9.885675 2.507716 4.711258 4.520809 1.771418 37 H 8.977974 2.481677 4.887660 4.824469 1.768631 38 H 8.661130 4.021567 2.530843 3.477142 3.441561 39 H 10.395789 4.260718 4.486806 4.652138 3.443779 40 H 13.880484 4.514214 6.118361 4.702369 6.481122 41 H 12.868365 5.748881 6.554732 6.208333 5.498374 42 H 11.904236 4.686792 3.636820 2.543241 6.701903 43 H 6.621750 5.159313 4.589502 5.146986 5.893667 44 H 11.355693 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838861 5.867980 6.893403 6.637288 46 H 4.588434 5.533685 4.471941 5.918545 3.687617 47 H 2.665328 8.940389 7.657960 8.959215 8.104049 48 H 2.666965 8.006614 6.670076 8.255245 5.947807 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030790 4.588943 2.400734 0.000000 40 H 5.012708 6.203707 5.973804 4.938234 0.000000 41 H 4.425035 6.191367 4.726531 2.496964 4.284237 42 H 6.213050 6.990955 4.555216 5.339176 4.216680 43 H 6.831246 5.669371 6.558930 8.232590 9.327582 44 H 7.099287 8.264029 3.743432 4.593956 6.582537 45 H 7.975088 6.751397 7.385568 9.197407 11.158008 46 H 5.407568 4.834039 4.361653 5.890347 9.428264 47 H 9.673624 8.510776 8.750563 10.620944 13.245281 48 H 7.710628 7.101324 6.423490 7.945975 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129694 0.000000 43 H 10.390222 7.451971 0.000000 44 H 5.497803 4.153381 9.283151 0.000000 45 H 11.556142 9.167815 2.260224 10.223797 0.000000 46 H 8.356580 8.027227 4.769053 7.688084 4.279919 47 H 13.081587 11.124416 4.703253 11.485164 2.451354 48 H 10.378819 10.227790 6.322893 9.316698 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461867577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063548324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3323 2919. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000003460 -0.000002097 2 9 0.000000216 -0.000003804 -0.000001378 3 9 0.000000402 -0.000000415 -0.000001556 4 8 -0.000000060 0.000001511 0.000000530 5 7 -0.000000781 -0.000001880 0.000002799 6 7 0.000000365 0.000000256 -0.000001272 7 7 -0.000001080 -0.000000316 0.000004026 8 7 -0.000001321 -0.000002439 0.000004997 9 7 -0.000000276 0.000005670 0.000001797 10 6 0.000000006 -0.000000368 -0.000000218 11 6 0.000000501 -0.000000680 -0.000002118 12 6 -0.000000405 -0.000001933 0.000001299 13 6 0.000000112 -0.000000395 -0.000000632 14 6 0.000000923 0.000001048 -0.000003478 15 6 0.000000432 -0.000001122 -0.000001765 16 6 0.000000233 -0.000002081 -0.000001110 17 6 0.000000167 0.000001291 -0.000000331 18 6 0.000000203 -0.000000579 -0.000001074 19 6 0.000000359 -0.000002149 -0.000001414 20 6 0.000000271 0.000001342 -0.000000686 21 6 -0.000000991 -0.000003406 0.000003535 22 6 0.000000315 -0.000002560 -0.000001438 23 6 0.000000222 -0.000000394 -0.000001362 24 6 0.000000178 0.000000742 -0.000000424 25 6 -0.000001311 -0.000000750 0.000005037 26 6 0.000000051 0.000000057 -0.000000384 27 6 0.000000051 0.000002716 0.000000047 28 6 -0.000000027 0.000001291 0.000000342 29 6 -0.000000145 0.000003987 0.000000589 30 6 -0.000000095 0.000003306 0.000000709 31 6 0.000000035 0.000004656 0.000001200 32 1 0.000000621 -0.000002027 -0.000002775 33 1 -0.000000521 -0.000001729 0.000001724 34 1 -0.000000282 -0.000003483 0.000000581 35 1 0.000000803 0.000002359 -0.000002796 36 1 0.000001005 0.000001364 -0.000003675 37 1 0.000001266 0.000000762 -0.000004820 38 1 -0.000000427 0.000001488 0.000001862 39 1 0.000000067 0.000002641 0.000000086 40 1 0.000000330 -0.000003506 -0.000001903 41 1 0.000000226 0.000002669 -0.000000536 42 1 -0.000000902 -0.000004659 0.000002812 43 1 0.000000220 -0.000003507 -0.000001378 44 1 -0.000001588 0.000000366 0.000006206 45 1 0.000000156 -0.000001440 -0.000000812 46 1 0.000000131 0.000003225 0.000000009 47 1 0.000000009 0.000000814 0.000000241 48 1 -0.000000046 0.000005523 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000040 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.18D-11 DEPred=-2.56D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.94261259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24631 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85362 D64 -1.27819 0.00000 0.00000 0.00003 0.00003 -1.27816 D65 -2.27089 0.00000 0.00000 0.00003 0.00003 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88054 D67 -0.17796 0.00000 0.00000 0.00003 0.00003 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00005 0.00005 -3.03714 D90 0.10460 0.00000 0.00000 0.00005 0.00005 0.10465 D91 0.10996 0.00000 0.00000 0.00006 0.00006 0.11002 D92 -3.03143 0.00000 0.00000 0.00006 0.00006 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.597925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589759 2.604816 2 9 0 -3.553206 -0.922550 1.742793 3 9 0 -6.929477 -0.949132 -1.488792 4 8 0 -0.781923 0.296151 -1.225510 5 7 0 -2.162942 1.985912 0.796577 6 7 0 1.557644 -1.052123 0.242967 7 7 0 -1.952307 2.722385 -0.314923 8 7 0 -3.769974 3.465101 0.788657 9 7 0 8.637543 0.813756 -1.740324 10 6 0 -1.499926 -0.193400 -0.121951 11 6 0 -0.867513 -1.557401 0.270764 12 6 0 -1.361992 0.809634 1.042941 13 6 0 -2.968105 -0.399167 -0.485153 14 6 0 -0.773086 -2.484164 -0.937947 15 6 0 0.486258 -1.378424 0.890781 16 6 0 -3.928668 -0.756590 0.453174 17 6 0 -3.409646 -0.235998 -1.795244 18 6 0 2.649074 -0.943746 1.072463 19 6 0 -5.261914 -0.947309 0.151727 20 6 0 -4.738709 -0.418113 -2.151149 21 6 0 -3.256370 2.432430 1.429528 22 6 0 2.388541 -1.197919 2.391559 23 6 0 -5.642531 -0.770695 -1.166573 24 6 0 3.943385 -0.573157 0.490926 25 6 0 -2.940952 3.596726 -0.270652 26 6 0 5.117473 -0.564255 1.250489 27 6 0 4.009593 -0.218039 -0.859893 28 6 0 6.324764 -0.207251 0.682291 29 6 0 5.212669 0.139767 -1.438521 30 6 0 6.379286 0.147895 -0.669321 31 6 0 7.625284 0.515473 -1.260742 32 1 0 -1.527387 -1.994836 1.021252 33 1 0 -0.315908 1.101859 1.117502 34 1 0 -1.683405 0.381071 1.987328 35 1 0 -0.090136 -2.060908 -1.669894 36 1 0 -1.751071 -2.613723 -1.398580 37 1 0 -0.399908 -3.460465 -0.633875 38 1 0 -1.005500 1.237523 -1.313804 39 1 0 -2.679811 0.034281 -2.543605 40 1 0 -5.973247 -1.219386 0.915839 41 1 0 -5.075244 -0.290713 -3.168992 42 1 0 -3.627146 1.983708 2.335888 43 1 0 3.062509 -1.175418 3.230307 44 1 0 -3.059314 4.354079 -1.027069 45 1 0 5.093034 -0.845729 2.293857 46 1 0 3.100932 -0.226599 -1.443242 47 1 0 7.228198 -0.204292 1.274654 48 1 0 5.256809 0.414327 -2.482543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531215 4.239819 6.277935 0.000000 5 N 4.945561 3.359659 6.046259 2.975121 0.000000 6 N 2.557852 5.327950 8.662610 3.073734 4.835173 7 N 5.860549 4.481363 6.295254 2.843515 1.349886 8 N 7.010931 4.495424 5.886823 4.798705 2.184174 9 N 9.332348 12.796923 15.668541 9.447713 11.156178 10 C 3.792637 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127755 6.341406 2.383656 3.809158 12 C 3.549336 2.879527 6.363947 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953257 4.165822 6.368744 2.795160 4.992179 15 C 1.744967 4.153435 7.799987 2.981807 4.283211 16 C 5.204051 1.353377 3.579547 3.718635 3.279791 17 C 6.195074 3.606891 3.604398 2.740932 3.634376 18 C 2.534873 6.238435 9.915074 4.311585 5.640435 19 C 6.511869 2.334905 2.339246 4.849051 4.315466 20 C 7.345989 4.101543 2.349503 4.125910 4.593800 21 C 5.787721 3.382623 5.783016 4.211391 1.339997 22 C 1.711771 5.983401 10.096756 5.036593 5.778991 23 C 7.455127 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608425 11.058019 5.101998 6.627933 25 C 6.977632 4.985245 6.169037 4.057950 2.083026 26 C 4.699344 8.692032 12.360453 6.455520 7.727472 27 C 4.960114 8.029087 10.981497 4.832876 6.760287 28 C 6.069808 9.960453 13.451353 7.375508 8.767222 29 C 6.275435 9.385619 12.190978 6.000413 7.924869 30 C 6.751811 10.277088 13.379020 7.184305 8.859843 31 C 8.175440 11.663952 14.630043 8.410141 10.109605 32 H 2.791834 2.402990 6.047842 3.294280 4.037421 33 H 3.250117 3.869021 7.398556 2.521119 2.072698 34 H 3.180977 2.292462 6.432272 3.337995 2.055081 35 H 4.379212 4.993511 6.931482 2.496351 5.172693 36 H 4.822948 3.996996 5.440119 3.071899 5.113217 37 H 3.908807 4.693916 7.047904 3.822058 5.900635 38 H 5.136308 4.527638 6.317087 0.971578 2.520609 39 H 6.388348 4.477896 4.487694 2.325496 3.902926 40 H 6.928405 2.574599 2.601857 5.816535 4.980621 41 H 8.294218 5.180873 2.587425 4.749120 5.421279 42 H 5.646093 2.967080 5.842527 4.860731 2.124471 43 H 2.444569 6.785597 11.052642 6.066257 6.574373 44 H 7.932442 5.979873 6.581444 4.657540 3.120478 45 H 4.431104 8.664124 12.603963 6.942978 7.931534 46 H 4.882442 7.410312 10.056502 3.923931 6.133544 47 H 6.770412 10.815439 14.444071 8.406146 9.655002 48 H 7.094786 9.861900 12.302525 6.169309 8.262881 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006183 2.252427 0.000000 9 N 7.585508 10.854472 12.937228 0.000000 10 C 3.196764 2.956973 4.400790 10.315123 0.000000 11 C 2.477391 4.453804 5.823918 10.000648 1.553920 12 C 3.553923 2.418860 3.593681 10.379657 1.543397 13 C 4.630218 3.287082 4.147066 11.736171 1.526371 14 C 2.979530 5.374650 6.881588 10.004000 2.538059 15 C 1.293832 4.921073 6.448696 8.841482 2.524844 16 C 5.498286 4.074217 4.237972 12.852513 2.558660 17 C 5.430869 3.614861 4.528191 12.092964 2.539440 18 C 1.375147 6.044672 7.792474 6.845608 4.382219 19 C 6.820973 4.963659 4.701163 14.137755 3.846535 20 C 6.765930 4.582410 4.965910 13.439137 3.828558 21 C 6.060097 2.197218 1.319437 12.415041 3.519541 22 C 2.308266 6.444904 7.889255 7.756889 4.737822 23 C 7.342242 5.152152 5.027063 14.379158 4.311112 24 C 2.445947 6.802145 8.711606 5.379324 5.490853 25 C 6.489451 1.320550 1.351569 11.998600 4.057551 26 C 3.731688 7.952000 9.769120 4.820246 6.768389 27 C 2.814969 6.669883 8.763841 4.822622 5.558774 28 C 4.861301 8.836691 10.742496 3.501494 7.865924 29 C 4.196095 7.698654 9.833923 3.503586 6.848597 30 C 5.051786 8.727488 10.776689 2.586532 7.905572 31 C 6.444746 9.873970 11.947897 1.159155 9.223274 32 H 3.318411 4.921188 5.907132 10.901390 2.133738 33 H 2.985741 2.712148 4.198050 9.402896 2.148450 34 H 3.949841 3.294604 3.911754 10.982012 2.193795 35 H 2.718798 5.308815 7.079722 9.189180 2.805570 36 H 4.010095 5.448748 6.768462 10.944757 2.747875 37 H 3.225053 6.382734 7.832267 10.058266 3.485085 38 H 3.773025 2.024605 4.126108 9.661769 1.926788 39 H 5.186645 3.566817 4.905400 11.372570 2.703401 40 H 7.562741 5.763704 5.178321 14.988798 4.705344 41 H 7.497761 5.193958 5.610068 13.831178 4.698599 42 H 6.362282 3.221417 2.146823 12.977168 3.912268 43 H 3.347241 7.273919 8.612717 7.729488 5.746112 44 H 7.221933 2.096436 2.142938 12.241695 4.891881 45 H 4.092399 8.317091 9.970045 5.620681 7.051863 46 H 2.430335 5.958593 8.112914 5.641335 4.786941 47 H 5.825666 9.765954 11.604328 3.480340 8.839161 48 H 4.823143 7.873821 10.074263 3.484222 7.182979 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868236 3.845096 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857127 4.479928 17 C 3.532270 3.652605 1.392092 3.569405 4.868053 18 C 3.658645 4.377655 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868150 5.811501 20 C 4.706356 4.807472 2.431242 4.633205 6.121749 21 C 4.792507 2.524201 3.430312 5.995376 5.368439 22 C 3.902421 4.462682 6.132465 4.768220 2.429731 23 C 5.048330 5.069754 2.784766 5.167179 6.493389 24 C 4.915481 5.510341 6.982242 5.285709 3.572123 25 C 5.581873 3.462156 4.001738 6.490157 6.151977 26 C 6.145426 6.626772 8.271413 6.570691 4.715974 27 C 5.182513 5.790580 6.990101 5.292961 4.101858 28 C 7.329469 7.762109 9.367880 7.628170 5.958462 29 C 6.539927 7.059216 8.253752 6.554757 5.483567 30 C 7.503858 7.955948 9.365197 7.626029 6.284213 31 C 8.875242 9.282489 10.661050 8.923824 7.692957 32 H 1.090879 2.809427 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616616 34 H 2.714765 1.085744 2.893507 4.194697 3.000947 35 H 2.150346 4.149349 3.528130 1.086882 2.712023 36 H 2.164070 4.222769 2.686965 1.088772 3.431148 37 H 2.158397 4.687329 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747830 3.732120 39 H 3.706554 3.898863 2.123256 3.543487 4.880035 40 H 5.157412 5.039519 3.415613 5.663732 6.461512 41 H 5.580449 5.721834 3.413911 5.319526 6.971025 42 H 4.941636 2.860260 3.751093 6.231014 5.505667 43 H 4.934560 5.319888 7.125694 5.813686 3.485923 44 H 6.436922 4.441727 4.784908 7.210849 7.007912 45 H 6.334627 6.780293 8.538400 6.894953 4.845076 46 H 4.522987 5.212732 6.146619 4.512199 3.689293 47 H 8.269174 8.652924 10.348889 8.608947 6.854173 48 H 6.998266 7.509582 8.502973 6.866342 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740381 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402220 4.188455 6.811780 4.132508 4.810839 22 C 6.622630 7.216203 1.368392 7.975532 8.487754 23 C 2.358199 2.380525 8.590340 1.383466 1.382244 24 C 7.874281 7.707614 1.466548 9.219142 9.076527 25 C 4.522263 4.151364 7.325861 5.119914 4.784049 26 C 9.083246 9.060684 2.503737 10.444409 10.427694 27 C 8.064129 7.477989 2.472177 9.355002 8.845347 28 C 10.270693 10.044787 3.768999 11.622405 11.422490 29 C 9.377953 8.637868 3.748474 10.650235 9.992446 30 C 10.408266 9.860947 4.259104 11.721396 11.230582 31 C 11.749445 11.073395 5.686460 13.046634 12.431119 32 H 2.760818 3.816944 4.306999 3.974931 4.781503 33 H 4.116698 4.454791 3.602451 5.440109 5.705748 34 H 2.947729 4.203395 4.621958 4.235534 5.205820 35 H 4.576352 3.790140 4.033837 5.595149 4.953747 36 H 3.408792 2.926053 5.315652 4.184065 3.783258 37 H 4.576544 4.561193 4.306013 5.529215 5.512097 38 H 3.955201 2.860589 4.879356 5.003832 4.168828 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146752 3.858635 8.628148 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338378 4.694747 7.039686 4.004234 5.209397 43 H 7.534218 8.247876 2.209274 8.878384 9.507501 44 H 5.391275 4.667080 8.066020 5.860523 5.182446 45 H 9.207994 9.454527 2.733926 10.574686 10.798337 46 H 7.300175 6.520094 2.654665 8.544035 7.873867 47 H 11.200693 11.071992 4.642849 12.562481 12.449446 48 H 9.714034 8.717955 4.613319 10.928722 10.035594 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763771 8.794369 0.000000 24 C 7.858181 2.533826 9.730165 0.000000 25 C 2.084631 7.647188 5.213019 8.084678 0.000000 26 C 8.895697 3.025002 11.030072 1.398391 9.195969 27 C 8.066019 3.762966 9.672796 1.398286 7.950454 28 C 9.966164 4.404188 12.122373 2.416914 10.061403 29 C 9.230744 4.943138 10.896708 2.417045 8.932862 30 C 10.122754 5.206366 12.067110 2.792794 9.945864 31 C 11.372013 6.610483 13.330341 4.220170 11.050780 32 H 4.770405 4.224608 4.818662 5.677303 5.910393 33 H 3.242545 3.771769 6.090679 4.619508 3.878426 34 H 2.644510 4.386041 5.191178 5.900046 4.125570 35 H 6.310432 4.835699 5.722506 4.811636 6.487977 36 H 5.977272 5.788440 4.312080 6.337269 6.423216 37 H 6.866092 4.695509 5.916394 5.335346 7.509512 38 H 3.744342 5.583959 5.055361 5.570195 3.224900 39 H 4.676465 7.180693 3.364805 7.310546 4.233854 40 H 4.580508 8.491037 2.155721 9.946746 5.813562 41 H 5.645370 9.351515 2.135856 9.737066 5.297901 42 H 1.077179 6.805464 4.890373 8.200877 3.141137 43 H 7.495839 1.076215 9.760844 2.939876 8.430398 44 H 3.125130 8.496518 5.740713 8.695962 1.076922 45 H 9.011434 2.729078 11.279741 2.155585 9.531896 46 H 7.465825 4.019535 8.764744 2.137951 7.245491 47 H 10.812145 5.065279 13.112439 3.397100 10.965734 48 H 9.583906 5.880746 11.042267 3.397311 9.067712 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111781 8.060188 7.485677 8.364497 33 H 5.684650 4.935806 6.782456 6.166363 6.994884 34 H 6.905687 6.393421 8.135111 7.703928 8.492299 35 H 6.155306 4.567280 7.079531 5.745976 6.908934 36 H 7.641648 6.262167 8.679876 7.488456 8.617486 37 H 6.510019 5.477966 7.585309 6.716408 7.679778 38 H 6.878430 5.241742 7.733339 6.315555 7.492510 39 H 8.692009 6.902658 9.568026 7.970168 9.251653 40 H 11.115091 10.188868 12.341801 11.511517 12.528658 41 H 11.112971 9.373980 12.033268 10.441312 11.732306 42 H 9.172708 8.566242 10.323527 9.787166 10.608024 43 H 2.918232 4.306191 4.251123 5.305738 5.287652 44 H 9.810052 8.420313 10.573011 9.292762 10.339591 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310380 3.326630 0.000000 34 H 9.860006 2.569549 1.773748 0.000000 35 H 8.144498 3.051610 4.221806 4.677290 0.000000 36 H 9.885692 2.507717 4.711254 4.520812 1.771418 37 H 8.978015 2.481677 4.887656 4.824465 1.768631 38 H 8.661097 4.021567 2.530848 3.477145 3.441560 39 H 10.395781 4.260705 4.486810 4.652144 3.443778 40 H 13.880464 4.514212 6.118360 4.702371 6.481140 41 H 12.868363 5.748867 6.554736 6.208341 5.498381 42 H 11.904144 4.686798 3.636815 2.543240 6.701914 43 H 6.621748 5.159314 4.589514 5.146976 5.893661 44 H 11.355621 6.844790 4.764703 5.173443 7.097979 45 H 4.571689 6.838855 5.868012 6.893412 6.637261 46 H 4.588435 5.533691 4.471801 5.918442 3.687679 47 H 2.665327 8.940388 7.657954 8.959198 8.104036 48 H 2.666965 8.006620 6.669947 8.255145 5.947857 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923666 4.785408 0.000000 39 H 3.030769 4.588930 2.400733 0.000000 40 H 5.012732 6.203721 5.973795 4.938234 0.000000 41 H 4.425026 6.191358 4.726526 2.496964 4.284237 42 H 6.213074 6.990964 4.555225 5.339210 4.216698 43 H 6.831242 5.669363 6.558958 8.232598 9.327571 44 H 7.099281 8.264027 3.743434 4.593970 6.582508 45 H 7.975065 6.751360 7.385612 9.197422 11.158007 46 H 5.407614 4.834133 4.361558 5.890318 9.428235 47 H 9.673614 8.510766 8.750584 10.620954 13.245275 48 H 7.710671 7.101411 6.423403 7.945948 11.846188 41 42 43 44 45 41 H 0.000000 42 H 6.129738 0.000000 43 H 10.390224 7.451949 0.000000 44 H 5.497809 4.153382 9.283173 0.000000 45 H 11.556152 9.167825 2.260235 10.223861 0.000000 46 H 8.356565 8.027099 4.769045 7.687941 4.279918 47 H 13.081596 11.124390 4.703258 11.485190 2.451356 48 H 10.378806 10.227653 6.322887 9.316542 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477648 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2474664887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2076345597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003480 -0.000002011 2 9 0.000000182 -0.000003804 -0.000001286 3 9 0.000000221 -0.000000421 -0.000001664 4 8 -0.000000204 0.000001475 0.000000553 5 7 -0.000001050 -0.000001986 0.000002925 6 7 0.000000209 0.000000168 -0.000001177 7 7 -0.000001002 -0.000000233 0.000003891 8 7 -0.000001672 -0.000002642 0.000004762 9 7 -0.000000275 0.000005637 0.000001796 10 6 0.000000093 -0.000000385 -0.000000120 11 6 0.000000563 -0.000000752 -0.000002139 12 6 -0.000000393 -0.000002130 0.000001126 13 6 0.000000106 -0.000000442 -0.000000483 14 6 0.000000929 0.000001120 -0.000003383 15 6 0.000000419 -0.000001042 -0.000001988 16 6 0.000000391 -0.000002037 -0.000001274 17 6 0.000000121 0.000001376 -0.000000377 18 6 0.000000470 -0.000000511 -0.000001006 19 6 0.000000012 -0.000002185 -0.000001647 20 6 0.000000232 0.000001364 -0.000000775 21 6 -0.000000752 -0.000003027 0.000003415 22 6 0.000000174 -0.000002545 -0.000001507 23 6 0.000000585 -0.000000428 -0.000000929 24 6 0.000000008 0.000000717 -0.000000546 25 6 -0.000001099 -0.000000629 0.000005312 26 6 0.000000111 0.000000129 -0.000000422 27 6 0.000000123 0.000002643 0.000000216 28 6 0.000000025 0.000001397 0.000000022 29 6 0.000000113 0.000003978 0.000000634 30 6 -0.000000129 0.000003252 0.000000803 31 6 -0.000000164 0.000004638 0.000001277 32 1 0.000000698 -0.000002045 -0.000002794 33 1 -0.000000486 -0.000001717 0.000001700 34 1 -0.000000276 -0.000003407 0.000000655 35 1 0.000000793 0.000002339 -0.000002801 36 1 0.000000966 0.000001343 -0.000003724 37 1 0.000001267 0.000000739 -0.000004843 38 1 -0.000000365 0.000001504 0.000001915 39 1 0.000000082 0.000002672 0.000000020 40 1 0.000000425 -0.000003518 -0.000001889 41 1 0.000000247 0.000002683 -0.000000519 42 1 -0.000000905 -0.000004735 0.000002820 43 1 0.000000216 -0.000003515 -0.000001345 44 1 -0.000001629 0.000000332 0.000006286 45 1 0.000000162 -0.000001394 -0.000000738 46 1 0.000000116 0.000003206 -0.000000048 47 1 -0.000000066 0.000000831 0.000000257 48 1 -0.000000070 0.000005467 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000050 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.59D-11 DEPred=-2.60D-11 R=-9.98D-01 Trust test=-9.98D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.30773381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Quartic linear search produced a step of -0.76318. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00001 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96349 -0.00000 -0.00001 -0.00000 -0.00001 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00000 -0.00001 -2.24633 D15 -0.17690 -0.00000 -0.00001 -0.00000 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24179 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99093 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00001 0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00001 0.00000 -0.00001 -3.03396 D49 0.10964 -0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94896 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 0.00000 -0.00001 -0.93016 D53 2.21344 -0.00000 -0.00001 0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00002 0.00000 -0.00002 1.85360 D64 -1.27816 -0.00000 -0.00002 0.00000 -0.00002 -1.27818 D65 -2.27087 -0.00000 -0.00002 0.00000 -0.00002 -2.27088 D66 0.88054 -0.00000 -0.00002 0.00000 -0.00002 0.88052 D67 -0.17793 -0.00000 -0.00002 0.00000 -0.00002 -0.17795 D68 2.97348 -0.00000 -0.00002 0.00000 -0.00002 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 -0.00000 -0.00001 -0.00000 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00004 -0.00001 -0.00004 -3.03718 D90 0.10465 -0.00000 -0.00004 -0.00000 -0.00004 0.10461 D91 0.11002 -0.00000 -0.00004 -0.00001 -0.00005 0.10997 D92 -3.03137 -0.00000 -0.00004 -0.00000 -0.00005 -3.03142 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00001 -0.00000 -0.00001 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00001 -0.00000 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.648964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589734 2.604815 2 9 0 -3.553212 -0.922581 1.742784 3 9 0 -6.929471 -0.949142 -1.488814 4 8 0 -0.781925 0.296177 -1.225493 5 7 0 -2.162964 1.985911 0.796600 6 7 0 1.557649 -1.052116 0.242963 7 7 0 -1.952316 2.722401 -0.314887 8 7 0 -3.770009 3.465086 0.788672 9 7 0 8.637563 0.813699 -1.740342 10 6 0 -1.499930 -0.193389 -0.121941 11 6 0 -0.867509 -1.557390 0.270762 12 6 0 -1.362009 0.809635 1.042960 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484142 -0.937957 15 6 0 0.486263 -1.378410 0.890778 16 6 0 -3.928670 -0.756607 0.453166 17 6 0 -3.409644 -0.235976 -1.795242 18 6 0 2.649080 -0.943735 1.072459 19 6 0 -5.261913 -0.947332 0.151712 20 6 0 -4.738704 -0.418096 -2.151154 21 6 0 -3.256407 2.432411 1.429538 22 6 0 2.388545 -1.197899 2.391556 23 6 0 -5.642527 -0.770700 -1.166587 24 6 0 3.943393 -0.573157 0.490920 25 6 0 -2.940969 3.596733 -0.270621 26 6 0 5.117471 -0.564202 1.250497 27 6 0 4.009614 -0.218104 -0.859915 28 6 0 6.324765 -0.207212 0.682296 29 6 0 5.212692 0.139687 -1.438547 30 6 0 6.379300 0.147866 -0.669332 31 6 0 7.625301 0.515429 -1.260757 32 1 0 -1.527378 -1.994835 1.021248 33 1 0 -0.315927 1.101866 1.117531 34 1 0 -1.683427 0.381063 1.987341 35 1 0 -0.090134 -2.060875 -1.669903 36 1 0 -1.751064 -2.613705 -1.398587 37 1 0 -0.399892 -3.460442 -0.633893 38 1 0 -1.005500 1.237550 -1.313774 39 1 0 -2.679808 0.034320 -2.543596 40 1 0 -5.973247 -1.219425 0.915817 41 1 0 -5.075237 -0.290682 -3.168996 42 1 0 -3.627194 1.983673 2.335886 43 1 0 3.062512 -1.175398 3.230305 44 1 0 -3.059325 4.354096 -1.027029 45 1 0 5.093023 -0.845620 2.293880 46 1 0 3.100960 -0.226702 -1.443275 47 1 0 7.228192 -0.204212 1.274670 48 1 0 5.256841 0.414196 -2.482582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945548 3.359670 6.046259 2.975118 0.000000 6 N 2.557852 5.327959 8.662613 3.073738 4.835192 7 N 5.860530 4.481381 6.295268 2.843516 1.349886 8 N 7.010922 4.495437 5.886811 4.798696 2.184174 9 N 9.332349 12.796946 15.668548 9.447733 11.156233 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824840 14 C 3.953263 4.165812 6.368739 2.795161 4.992178 15 C 1.744968 4.153439 7.799989 2.981802 4.283215 16 C 5.204051 1.353378 3.579548 3.718636 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238446 9.915078 4.311584 5.640451 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787716 3.382631 5.782999 4.211383 1.339997 22 C 1.711771 5.983409 10.096760 5.036584 5.778993 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608439 11.058023 5.102004 6.627960 25 C 6.977616 4.985262 6.169045 4.057946 2.083026 26 C 4.699343 8.692038 12.360453 6.455513 7.727472 27 C 4.960116 8.029114 10.981507 4.832906 6.760358 28 C 6.069808 9.960463 13.451355 7.375507 8.767234 29 C 6.275436 9.385646 12.190988 6.000443 7.924943 30 C 6.751811 10.277109 13.379027 7.184320 8.859889 31 C 8.175441 11.663974 14.630050 8.410158 10.109657 32 H 2.791835 2.402987 6.047849 3.294280 4.037422 33 H 3.250096 3.869023 7.398555 2.521120 2.072697 34 H 3.180973 2.292464 6.432268 3.337995 2.055081 35 H 4.379219 4.993502 6.931469 2.496351 5.172692 36 H 4.822952 3.996981 5.440110 3.071906 5.113216 37 H 3.908819 4.693907 7.047901 3.822058 5.900636 38 H 5.136287 4.527643 6.317095 0.971578 2.520604 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928409 2.574599 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421270 42 H 5.646095 2.967079 5.842496 4.860722 2.124471 43 H 2.444568 6.785606 11.052647 6.066248 6.574374 44 H 7.932423 5.979892 6.581460 4.657536 3.120478 45 H 4.431103 8.664122 12.603961 6.942960 7.931504 46 H 4.882446 7.410346 10.056517 3.923981 6.133644 47 H 6.770411 10.815445 14.444070 8.406139 9.654998 48 H 7.094788 9.861934 12.302539 6.169352 8.262979 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006201 2.252428 0.000000 9 N 7.585508 10.854520 12.937295 0.000000 10 C 3.196773 2.956977 4.400786 10.315144 0.000000 11 C 2.477391 4.453807 5.823916 10.000649 1.553920 12 C 3.553944 2.418860 3.593681 10.379702 1.543397 13 C 4.630223 3.287093 4.147058 11.736187 1.526371 14 C 2.979524 5.374654 6.881580 10.003986 2.538058 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074233 4.237974 12.852530 2.558660 17 C 5.430872 3.614866 4.528171 12.092974 2.539440 18 C 1.375147 6.044677 7.792492 6.845608 4.382224 19 C 6.820978 4.963677 4.701162 14.137770 3.846536 20 C 6.765933 4.582418 4.965888 13.439144 3.828558 21 C 6.060118 2.197218 1.319437 12.415107 3.519535 22 C 2.308266 6.444894 7.889261 7.756890 4.737820 23 C 7.342245 5.152165 5.027051 14.379168 4.311112 24 C 2.445947 6.802162 8.711637 5.379324 5.490863 25 C 6.489463 1.320549 1.351569 11.998657 4.057552 26 C 3.731691 7.951985 9.769122 4.820246 6.768388 27 C 2.814968 6.669950 8.763918 4.822622 5.558803 28 C 4.861303 8.836689 10.742512 3.501495 7.865929 29 C 4.196094 7.698725 9.834007 3.503586 6.848626 30 C 5.051787 8.727525 10.776743 2.586532 7.905590 31 C 6.444747 9.874013 11.947959 1.159155 9.223294 32 H 3.318410 4.921193 5.907133 10.901389 2.133739 33 H 2.985766 2.712143 4.198051 9.402950 2.148450 34 H 3.949865 3.294604 3.911755 10.982059 2.193796 35 H 2.718794 5.308815 7.079711 9.189169 2.805568 36 H 4.010092 5.448755 6.768452 10.944746 2.747876 37 H 3.225040 6.382738 7.832262 10.058236 3.485085 38 H 3.773028 2.024603 4.126100 9.661794 1.926789 39 H 5.186647 3.566815 4.905375 11.372579 2.703402 40 H 7.562746 5.763724 5.178326 14.988814 4.705344 41 H 7.497762 5.193963 5.610040 13.831182 4.698599 42 H 6.362306 3.221417 2.146823 12.977239 3.912259 43 H 3.347241 7.273907 8.612724 7.729490 5.746109 44 H 7.221943 2.096436 2.142938 12.241748 4.891883 45 H 4.092403 8.317045 9.970013 5.620680 7.051852 46 H 2.430333 5.958697 8.113021 5.641334 4.786985 47 H 5.825668 9.765934 11.604325 3.480340 8.839159 48 H 4.823141 7.873923 10.074376 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377672 5.854527 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868141 5.811504 20 C 4.706359 4.807468 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430301 5.995369 5.368445 22 C 3.902421 4.462685 6.132466 4.768222 2.429731 23 C 5.048331 5.069752 2.784765 5.167173 6.493391 24 C 4.915482 5.510367 6.982250 5.285703 3.572124 25 C 5.581873 3.462156 4.001742 6.490156 6.151977 26 C 6.145428 6.626776 8.271413 6.570698 4.715975 27 C 5.182513 5.790640 6.990122 5.292935 4.101858 28 C 7.329471 7.762123 9.367884 7.628172 5.958463 29 C 6.539927 7.059277 8.253774 6.554732 5.483567 30 C 7.503860 7.955988 9.365210 7.626017 6.284214 31 C 8.875243 9.282532 10.661066 8.923811 7.692957 32 H 1.090878 2.809426 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893506 4.194699 3.000959 35 H 2.150346 4.149351 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431148 37 H 2.158397 4.687330 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686497 3.747833 3.732112 39 H 3.706559 3.898858 2.123257 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580453 5.721830 3.413911 5.319527 6.971026 42 H 4.941632 2.860260 3.751074 6.231002 5.505676 43 H 4.934560 5.319890 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007910 45 H 6.334632 6.780273 8.538392 6.894974 4.845080 46 H 4.522986 5.212816 6.146651 4.512156 3.689292 47 H 8.269177 8.652926 10.348887 8.608956 6.854175 48 H 6.998265 7.509660 8.503002 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188434 6.811802 4.132501 4.810816 22 C 6.622635 7.216201 1.368392 7.975537 8.487755 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522277 4.151359 7.325869 5.119929 4.784047 26 C 9.083249 9.060681 2.503737 10.444412 10.427692 27 C 8.064150 7.478004 2.472178 9.355019 8.845358 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377975 8.637884 3.748474 10.650253 9.992458 30 C 10.408281 9.860955 4.259105 11.721409 11.230588 31 C 11.749462 11.073405 5.686461 13.046648 12.431126 32 H 2.760820 3.816952 4.306998 3.974935 4.781511 33 H 4.116699 4.454789 3.602469 5.440110 5.705746 34 H 2.947728 4.203391 4.621982 4.235532 5.205815 35 H 4.576341 3.790134 4.033837 5.595137 4.953739 36 H 3.408778 2.926058 5.315650 4.184052 3.783259 37 H 4.576538 4.561197 4.306005 5.529209 5.512100 38 H 3.955207 2.860595 4.879351 5.003840 4.168834 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338361 4.694719 7.039714 4.004212 5.209364 43 H 7.534223 8.247875 2.209275 8.878390 9.507501 44 H 5.391291 4.667080 8.066024 5.860543 5.182449 45 H 9.207990 9.454519 2.733927 10.574683 10.798331 46 H 7.300205 6.520118 2.654666 8.544059 7.873884 47 H 11.200695 11.071988 4.642849 12.562483 12.449442 48 H 9.714062 8.717978 4.613319 10.928745 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763755 8.794372 0.000000 24 C 7.858216 2.533826 9.730170 0.000000 25 C 2.084631 7.647182 5.213026 8.084699 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195957 27 C 8.066095 3.762968 9.672809 1.398286 7.950525 28 C 9.966185 4.404187 12.122375 2.416914 10.061406 29 C 9.230825 4.943140 10.896722 2.417045 8.932940 30 C 10.122809 5.206366 12.067118 2.792795 9.945907 31 C 11.372074 6.610484 13.330351 4.220170 11.050831 32 H 4.770404 4.224607 4.818669 5.677302 5.910397 33 H 3.242548 3.771768 6.090678 4.619540 3.878423 34 H 2.644511 4.386053 5.191175 5.900077 4.125571 35 H 6.310423 4.835703 5.722494 4.811632 6.487972 36 H 5.977260 5.788442 4.312073 6.337264 6.423217 37 H 6.866087 4.695511 5.916392 5.335330 7.509512 38 H 3.744334 5.583943 5.055369 5.570199 3.224896 39 H 4.676442 7.180689 3.364805 7.310548 4.233841 40 H 4.580506 8.491044 2.155722 9.946755 5.813581 41 H 5.645343 9.351514 2.135856 9.737066 5.297894 42 H 1.077179 6.805484 4.890343 8.200919 3.141137 43 H 7.495852 1.076215 9.760847 2.939877 8.430392 44 H 3.125130 8.496508 5.740727 8.695979 1.076922 45 H 9.011412 2.729074 11.279737 2.155586 9.531851 46 H 7.465927 4.019539 8.764762 2.137951 7.245598 47 H 10.812149 5.065277 13.112438 3.397100 10.965716 48 H 9.584011 5.880748 11.042285 3.397311 9.067823 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684653 4.935881 6.782471 6.166438 6.994932 34 H 6.905699 6.393480 8.135131 7.703988 8.492341 35 H 6.155316 4.567255 7.079537 5.745952 6.908926 36 H 7.641655 6.262147 8.679879 7.488435 8.617477 37 H 6.510026 5.477918 7.585307 6.716361 7.679752 38 H 6.878413 5.241783 7.733332 6.315598 7.492529 39 H 8.692004 6.902671 9.568023 7.970182 9.251659 40 H 11.115095 10.188885 12.341807 11.511535 12.528671 41 H 11.112967 9.373987 12.033265 10.441320 11.732308 42 H 9.172726 8.566318 10.323557 9.787248 10.608084 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810034 8.420382 10.573007 9.292839 10.339630 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310431 3.326627 0.000000 34 H 9.860051 2.569549 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977986 2.481677 4.887658 4.824469 1.768631 38 H 8.661120 4.021567 2.530842 3.477142 3.441560 39 H 10.395789 4.260714 4.486807 4.652140 3.443776 40 H 13.880479 4.514213 6.118361 4.702370 6.481127 41 H 12.868366 5.748877 6.554733 6.208336 5.498374 42 H 11.904210 4.686793 3.636820 2.543241 6.701903 43 H 6.621750 5.159313 4.589510 5.146986 5.893665 44 H 11.355669 6.844796 4.764700 5.173443 7.097974 45 H 4.571688 6.838860 5.867985 6.893402 6.637284 46 H 4.588434 5.533687 4.471906 5.918519 3.687632 47 H 2.665328 8.940389 7.657954 8.959207 8.104048 48 H 2.666965 8.006615 6.670042 8.255219 5.947821 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030783 4.588938 2.400736 0.000000 40 H 5.012715 6.203712 5.973802 4.938234 0.000000 41 H 4.425032 6.191363 4.726532 2.496964 4.284237 42 H 6.213054 6.990956 4.555216 5.339182 4.216681 43 H 6.831244 5.669365 6.558940 8.232594 9.327579 44 H 7.099285 8.264027 3.743431 4.593960 6.582532 45 H 7.975084 6.751390 7.385577 9.197411 11.158006 46 H 5.407580 4.834061 4.361631 5.890342 9.428258 47 H 9.673624 8.510776 8.750566 10.620947 13.245279 48 H 7.710640 7.101345 6.423468 7.945970 11.846211 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.390223 7.451972 0.000000 44 H 5.497807 4.153381 9.283162 0.000000 45 H 11.556145 9.167816 2.260225 10.223808 0.000000 46 H 8.356579 8.027196 4.769052 7.688048 4.279919 47 H 13.081590 11.124406 4.703253 11.485164 2.451354 48 H 10.378818 10.227755 6.322892 9.316655 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464845453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066526197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1327 227. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000003517 -0.000002078 2 9 0.000000212 -0.000003816 -0.000001330 3 9 0.000000401 -0.000000408 -0.000001568 4 8 -0.000000103 0.000001474 0.000000552 5 7 -0.000000796 -0.000001938 0.000002793 6 7 0.000000350 0.000000210 -0.000001251 7 7 -0.000001063 -0.000000236 0.000003956 8 7 -0.000001367 -0.000002474 0.000004928 9 7 -0.000000254 0.000005666 0.000001785 10 6 0.000000079 -0.000000367 -0.000000265 11 6 0.000000518 -0.000000697 -0.000002113 12 6 -0.000000366 -0.000002006 0.000001227 13 6 0.000000140 -0.000000365 -0.000000578 14 6 0.000000932 0.000001031 -0.000003451 15 6 0.000000402 -0.000001123 -0.000001815 16 6 0.000000246 -0.000002075 -0.000001125 17 6 0.000000114 0.000001300 -0.000000397 18 6 0.000000303 -0.000000603 -0.000001031 19 6 0.000000260 -0.000002158 -0.000001487 20 6 0.000000264 0.000001345 -0.000000685 21 6 -0.000001036 -0.000003203 0.000003501 22 6 0.000000259 -0.000002468 -0.000001471 23 6 0.000000292 -0.000000402 -0.000001286 24 6 0.000000138 0.000000758 -0.000000435 25 6 -0.000001301 -0.000000776 0.000005157 26 6 0.000000063 0.000000021 -0.000000423 27 6 0.000000066 0.000002762 0.000000115 28 6 -0.000000016 0.000001320 0.000000267 29 6 -0.000000085 0.000003983 0.000000589 30 6 -0.000000093 0.000003284 0.000000736 31 6 -0.000000056 0.000004646 0.000001241 32 1 0.000000625 -0.000002015 -0.000002786 33 1 -0.000000500 -0.000001715 0.000001734 34 1 -0.000000304 -0.000003495 0.000000631 35 1 0.000000808 0.000002356 -0.000002798 36 1 0.000000995 0.000001362 -0.000003684 37 1 0.000001263 0.000000756 -0.000004827 38 1 -0.000000435 0.000001507 0.000001865 39 1 0.000000081 0.000002662 0.000000074 40 1 0.000000355 -0.000003509 -0.000001900 41 1 0.000000238 0.000002672 -0.000000518 42 1 -0.000000905 -0.000004694 0.000002833 43 1 0.000000209 -0.000003493 -0.000001373 44 1 -0.000001589 0.000000340 0.000006250 45 1 0.000000163 -0.000001445 -0.000000805 46 1 0.000000127 0.000003218 -0.000000010 47 1 -0.000000010 0.000000809 0.000000237 48 1 -0.000000049 0.000005516 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000031 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.64D-12 DEPred=-2.65D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.16677298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48564 0.51436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 -0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 -0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 -0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 -0.00001 0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00001 0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00001 0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00001 -0.00001 -0.00000 -1.01574 D11 1.05764 0.00000 0.00001 -0.00001 0.00000 1.05764 D12 3.12706 0.00000 0.00001 -0.00001 0.00000 3.12706 D13 1.96348 0.00000 0.00001 -0.00001 0.00000 1.96348 D14 -2.24633 0.00000 0.00001 -0.00001 0.00000 -2.24633 D15 -0.17691 0.00000 0.00001 -0.00001 0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 -0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00001 -0.00001 0.00000 1.85360 D64 -1.27818 0.00000 0.00001 -0.00001 0.00000 -1.27817 D65 -2.27088 0.00000 0.00001 -0.00001 0.00000 -2.27088 D66 0.88052 0.00000 0.00001 -0.00001 0.00000 0.88053 D67 -0.17795 0.00000 0.00001 -0.00001 0.00000 -0.17795 D68 2.97346 0.00000 0.00001 -0.00001 0.00000 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00002 0.00001 0.00003 -3.03715 D90 0.10461 0.00000 0.00002 0.00001 0.00003 0.10464 D91 0.10997 0.00000 0.00003 0.00001 0.00003 0.11001 D92 -3.03142 0.00000 0.00003 0.00001 0.00003 -3.03139 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.719246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589733 2.604820 2 9 0 -3.553212 -0.922574 1.742787 3 9 0 -6.929470 -0.949143 -1.488811 4 8 0 -0.781923 0.296169 -1.225495 5 7 0 -2.162960 1.985912 0.796592 6 7 0 1.557648 -1.052118 0.242967 7 7 0 -1.952312 2.722398 -0.314897 8 7 0 -3.770004 3.465089 0.788659 9 7 0 8.637557 0.813711 -1.740342 10 6 0 -1.499928 -0.193392 -0.121942 11 6 0 -0.867509 -1.557392 0.270767 12 6 0 -1.362006 0.809636 1.042956 13 6 0 -2.968105 -0.399165 -0.485151 14 6 0 -0.773080 -2.484149 -0.937948 15 6 0 0.486262 -1.378412 0.890783 16 6 0 -3.928669 -0.756604 0.453168 17 6 0 -3.409643 -0.235983 -1.795242 18 6 0 2.649079 -0.943735 1.072462 19 6 0 -5.261913 -0.947329 0.151714 20 6 0 -4.738703 -0.418102 -2.151154 21 6 0 -3.256403 2.432416 1.429529 22 6 0 2.388544 -1.197896 2.391560 23 6 0 -5.642526 -0.770702 -1.166585 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940964 3.596731 -0.270634 26 6 0 5.117476 -0.564234 1.250489 27 6 0 4.009604 -0.218069 -0.859904 28 6 0 6.324769 -0.207241 0.682288 29 6 0 5.212682 0.139726 -1.438536 30 6 0 6.379296 0.147872 -0.669332 31 6 0 7.625296 0.515438 -1.260757 32 1 0 -1.527380 -1.994834 1.021254 33 1 0 -0.315925 1.101866 1.117526 34 1 0 -1.683425 0.381068 1.987339 35 1 0 -0.090134 -2.060887 -1.669895 36 1 0 -1.751065 -2.613712 -1.398579 37 1 0 -0.399896 -3.460449 -0.633880 38 1 0 -1.005498 1.237542 -1.313780 39 1 0 -2.679807 0.034309 -2.543598 40 1 0 -5.973247 -1.219418 0.915821 41 1 0 -5.075236 -0.290692 -3.168997 42 1 0 -3.627190 1.983681 2.335878 43 1 0 3.062512 -1.175391 3.230309 44 1 0 -3.059319 4.354092 -1.027045 45 1 0 5.093033 -0.845682 2.293865 46 1 0 3.100946 -0.226643 -1.443257 47 1 0 7.228200 -0.204268 1.274654 48 1 0 5.256825 0.414262 -2.482565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531203 4.239820 6.277935 0.000000 5 N 4.945550 3.359669 6.046258 2.975118 0.000000 6 N 2.557852 5.327958 8.662612 3.073736 4.835189 7 N 5.860533 4.481379 6.295268 2.843516 1.349886 8 N 7.010925 4.495435 5.886811 4.798697 2.184174 9 N 9.332348 12.796942 15.668543 9.447726 11.156220 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809159 12 C 3.549326 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165812 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799989 2.981802 4.283215 16 C 5.204053 1.353378 3.579548 3.718635 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238445 9.915077 4.311582 5.640448 19 C 6.511873 2.334905 2.339247 4.849051 4.315469 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787718 3.382629 5.782999 4.211383 1.339997 22 C 1.711771 5.983409 10.096760 5.036584 5.778992 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608437 11.058021 5.102001 6.627955 25 C 6.977619 4.985261 6.169044 4.057946 2.083026 26 C 4.699344 8.692042 12.360454 6.455517 7.727484 27 C 4.960115 8.029105 10.981500 4.832891 6.760330 28 C 6.069808 9.960465 13.451355 7.375509 8.767242 29 C 6.275435 9.385637 12.190981 6.000429 7.924916 30 C 6.751811 10.277105 13.379023 7.184314 8.859879 31 C 8.175441 11.663970 14.630045 8.410152 10.109645 32 H 2.791835 2.402987 6.047849 3.294280 4.037422 33 H 3.250099 3.869023 7.398555 2.521120 2.072697 34 H 3.180975 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993503 6.931471 2.496353 5.172693 36 H 4.822952 3.996982 5.440111 3.071906 5.113216 37 H 3.908817 4.693907 7.047901 3.822059 5.900636 38 H 5.136289 4.527643 6.317094 0.971578 2.520604 39 H 6.388345 4.477896 4.487694 2.325495 3.902916 40 H 6.928410 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749120 5.421270 42 H 5.646096 2.967077 5.842496 4.860722 2.124471 43 H 2.444569 6.785606 11.052647 6.066247 6.574372 44 H 7.932426 5.979891 6.581459 4.657537 3.120478 45 H 4.431104 8.664131 12.603965 6.942970 7.931532 46 H 4.882444 7.410331 10.056507 3.923955 6.133598 47 H 6.770411 10.815450 14.444072 8.406144 9.655016 48 H 7.094786 9.861921 12.302529 6.169332 8.262939 6 7 8 9 10 6 N 0.000000 7 N 5.184400 0.000000 8 N 7.006198 2.252428 0.000000 9 N 7.585508 10.854506 12.937280 0.000000 10 C 3.196771 2.956977 4.400786 10.315138 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553941 2.418860 3.593681 10.379693 1.543397 13 C 4.630221 3.287093 4.147058 11.736182 1.526371 14 C 2.979525 5.374655 6.881581 10.003989 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524844 16 C 5.498290 4.074232 4.237973 12.852525 2.558660 17 C 5.430870 3.614866 4.528172 12.092969 2.539440 18 C 1.375147 6.044675 7.792489 6.845608 4.382223 19 C 6.820977 4.963676 4.701161 14.137765 3.846536 20 C 6.765931 4.582418 4.965888 13.439138 3.828558 21 C 6.060115 2.197218 1.319437 12.415094 3.519536 22 C 2.308266 6.444893 7.889260 7.756889 4.737820 23 C 7.342244 5.152165 5.027051 14.379163 4.311112 24 C 2.445947 6.802156 8.711632 5.379324 5.490861 25 C 6.489460 1.320549 1.351569 11.998641 4.057552 26 C 3.731689 7.951998 9.769136 4.820246 6.768392 27 C 2.814969 6.669919 8.763887 4.822622 5.558790 28 C 4.861302 8.836698 10.742521 3.501494 7.865931 29 C 4.196095 7.698694 9.833975 3.503586 6.848614 30 C 5.051787 8.727513 10.776732 2.586532 7.905585 31 C 6.444747 9.874000 11.947945 1.159155 9.223289 32 H 3.318410 4.921193 5.907132 10.901388 2.133739 33 H 2.985762 2.712143 4.198051 9.402940 2.148450 34 H 3.949862 3.294604 3.911755 10.982051 2.193796 35 H 2.718794 5.308817 7.079713 9.189170 2.805569 36 H 4.010092 5.448756 6.768452 10.944747 2.747876 37 H 3.225043 6.382738 7.832262 10.058243 3.485085 38 H 3.773026 2.024604 4.126101 9.661785 1.926789 39 H 5.186646 3.566816 4.905376 11.372572 2.703402 40 H 7.562745 5.763722 5.178325 14.988809 4.705344 41 H 7.497761 5.193963 5.610041 13.831176 4.698599 42 H 6.362303 3.221417 2.146823 12.977227 3.912259 43 H 3.347241 7.273905 8.612721 7.729490 5.746109 44 H 7.221940 2.096436 2.142938 12.241732 4.891883 45 H 4.092401 8.317074 9.970046 5.620681 7.051861 46 H 2.430335 5.958645 8.112970 5.641334 4.786964 47 H 5.825666 9.765954 11.604347 3.480340 8.839165 48 H 4.823142 7.873876 10.074328 3.484222 7.183001 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792505 2.524201 3.430301 5.995369 5.368444 22 C 3.902421 4.462684 6.132466 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915481 5.510363 6.982247 5.285704 3.572123 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626785 8.271416 6.570691 4.715974 27 C 5.182513 5.790618 6.990112 5.292946 4.101858 28 C 7.329470 7.762129 9.367885 7.628167 5.958462 29 C 6.539927 7.059257 8.253764 6.554742 5.483567 30 C 7.503859 7.955980 9.365206 7.626019 6.284214 31 C 8.875243 9.282524 10.661060 8.923813 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706559 3.898858 2.123257 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580453 5.721830 3.413911 5.319528 6.971026 42 H 4.941631 2.860260 3.751074 6.231002 5.505675 43 H 4.934560 5.319888 7.125694 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334629 6.780294 8.538399 6.894960 4.845078 46 H 4.522987 5.212780 6.146634 4.512178 3.689293 47 H 8.269175 8.652938 10.348891 8.608946 6.854174 48 H 6.998266 7.509630 8.502988 6.866322 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188435 6.811799 4.132500 4.810816 22 C 6.622635 7.216201 1.368392 7.975537 8.487755 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874288 7.707616 1.466548 9.219148 9.076528 25 C 4.522276 4.151360 7.325866 5.119928 4.784047 26 C 9.083252 9.060683 2.503737 10.444414 10.427693 27 C 8.064141 7.477995 2.472177 9.355011 8.845350 28 C 10.270701 10.044787 3.768999 11.622411 11.422489 29 C 9.377966 8.637874 3.748474 10.650245 9.992449 30 C 10.408277 9.860950 4.259104 11.721405 11.230584 31 C 11.749457 11.073399 5.686460 13.046644 12.431120 32 H 2.760820 3.816952 4.306999 3.974935 4.781511 33 H 4.116699 4.454789 3.602466 5.440110 5.705746 34 H 2.947728 4.203391 4.621979 4.235532 5.205815 35 H 4.576342 3.790135 4.033836 5.595139 4.953741 36 H 3.408780 2.926058 5.315650 4.184053 3.783259 37 H 4.576538 4.561197 4.306007 5.529209 5.512100 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513791 3.859481 2.144235 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338360 4.694719 7.039712 4.004211 5.209364 43 H 7.534223 8.247875 2.209274 8.878390 9.507501 44 H 5.391290 4.667081 8.066022 5.860542 5.182450 45 H 9.207998 9.454524 2.733926 10.574689 10.798335 46 H 7.300190 6.520103 2.654665 8.544046 7.873872 47 H 11.200699 11.071991 4.642849 12.562487 12.449444 48 H 9.714050 8.717964 4.613319 10.928733 10.035598 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763754 8.794372 0.000000 24 C 7.858211 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213025 8.084693 0.000000 26 C 8.895718 3.025002 11.030073 1.398391 9.195972 27 C 8.066067 3.762967 9.672801 1.398286 7.950493 28 C 9.966193 4.404188 12.122375 2.416914 10.061415 29 C 9.230797 4.943139 10.896714 2.417045 8.932906 30 C 10.122798 5.206366 12.067114 2.792794 9.945895 31 C 11.372062 6.610484 13.330346 4.220170 11.050817 32 H 4.770403 4.224608 4.818669 5.677302 5.910397 33 H 3.242548 3.771767 6.090678 4.619535 3.878423 34 H 2.644511 4.386052 5.191174 5.900074 4.125571 35 H 6.310425 4.835702 5.722496 4.811632 6.487974 36 H 5.977261 5.788442 4.312073 6.337265 6.423218 37 H 6.866087 4.695512 5.916392 5.335334 7.509512 38 H 3.744334 5.583944 5.055367 5.570196 3.224896 39 H 4.676443 7.180689 3.364805 7.310545 4.233842 40 H 4.580505 8.491044 2.155722 9.946754 5.813579 41 H 5.645344 9.351514 2.135856 9.737064 5.297894 42 H 1.077179 6.805483 4.890342 8.200913 3.141137 43 H 7.495849 1.076215 9.760847 2.939877 8.430389 44 H 3.125130 8.496508 5.740726 8.695973 1.076922 45 H 9.011442 2.729077 11.279742 2.155586 9.531883 46 H 7.465880 4.019536 8.764750 2.137951 7.245544 47 H 10.812169 5.065279 13.112441 3.397100 10.965738 48 H 9.583969 5.880746 11.042273 3.397311 9.067772 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684665 4.935855 6.782478 6.166414 6.994923 34 H 6.905707 6.393461 8.135136 7.703970 8.492335 35 H 6.155308 4.567266 7.079530 5.745961 6.908926 36 H 7.641648 6.262156 8.679874 7.488444 8.617478 37 H 6.510015 5.477939 7.585300 6.716380 7.679758 38 H 6.878422 5.241761 7.733337 6.315578 7.492521 39 H 8.692006 6.902662 9.568023 7.970172 9.251654 40 H 11.115098 10.188877 12.341808 11.511527 12.528667 41 H 11.112968 9.373980 12.033265 10.441312 11.732304 42 H 9.172738 8.566292 10.323565 9.787222 10.608074 43 H 2.918231 4.306192 4.251123 5.305739 5.287653 44 H 9.810049 8.420348 10.573017 9.292804 10.339617 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310422 3.326626 0.000000 34 H 9.860044 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221813 4.677294 0.000000 36 H 9.885683 2.507716 4.711256 4.520810 1.771418 37 H 8.977993 2.481677 4.887658 4.824468 1.768631 38 H 8.661111 4.021567 2.530843 3.477143 3.441561 39 H 10.395783 4.260713 4.486807 4.652140 3.443778 40 H 13.880475 4.514213 6.118361 4.702369 6.481128 41 H 12.868361 5.748877 6.554734 6.208336 5.498376 42 H 11.904199 4.686792 3.636820 2.543241 6.701904 43 H 6.621749 5.159314 4.589508 5.146985 5.893664 44 H 11.355654 6.844795 4.764700 5.173443 7.097976 45 H 4.571689 6.838856 5.868011 6.893422 6.637268 46 H 4.588435 5.533689 4.471862 5.918488 3.687656 47 H 2.665328 8.940387 7.657970 8.959219 8.104037 48 H 2.666965 8.006618 6.670007 8.255193 5.947837 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785410 0.000000 39 H 3.030783 4.588938 2.400735 0.000000 40 H 5.012716 6.203712 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726531 2.496964 4.284237 42 H 6.213054 6.990955 4.555217 5.339182 4.216679 43 H 6.831244 5.669367 6.558940 8.232593 9.327579 44 H 7.099286 8.264029 3.743431 4.593962 6.582531 45 H 7.975071 6.751368 7.385595 9.197416 11.158013 46 H 5.407597 4.834096 4.361592 5.890326 9.428246 47 H 9.673614 8.510762 8.750577 10.620950 13.245282 48 H 7.710653 7.101374 6.423437 7.945956 11.846200 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.390223 7.451970 0.000000 44 H 5.497808 4.153381 9.283160 0.000000 45 H 11.556148 9.167844 2.260233 10.223842 0.000000 46 H 8.356568 8.027154 4.769048 7.687992 4.279918 47 H 13.081592 11.124425 4.703257 11.485187 2.451355 48 H 10.378807 10.227717 6.322889 9.316601 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467951181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069631885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3040 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2784 2518. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000003473 -0.000002071 2 9 0.000000195 -0.000003799 -0.000001397 3 9 0.000000382 -0.000000418 -0.000001579 4 8 -0.000000091 0.000001436 0.000000543 5 7 -0.000000832 -0.000001943 0.000002937 6 7 0.000000326 0.000000213 -0.000001265 7 7 -0.000001003 -0.000000309 0.000003948 8 7 -0.000001336 -0.000002533 0.000004919 9 7 -0.000000227 0.000005675 0.000001769 10 6 0.000000047 -0.000000395 -0.000000235 11 6 0.000000502 -0.000000705 -0.000002108 12 6 -0.000000395 -0.000001973 0.000001246 13 6 0.000000119 -0.000000412 -0.000000551 14 6 0.000000921 0.000001054 -0.000003434 15 6 0.000000465 -0.000001090 -0.000001820 16 6 0.000000228 -0.000002111 -0.000001117 17 6 0.000000157 0.000001322 -0.000000355 18 6 0.000000213 -0.000000552 -0.000001077 19 6 0.000000331 -0.000002150 -0.000001471 20 6 0.000000226 0.000001349 -0.000000710 21 6 -0.000000982 -0.000003244 0.000003448 22 6 0.000000278 -0.000002573 -0.000001442 23 6 0.000000293 -0.000000399 -0.000001246 24 6 0.000000127 0.000000748 -0.000000460 25 6 -0.000001403 -0.000000640 0.000005175 26 6 0.000000136 0.000000087 -0.000000369 27 6 0.000000104 0.000002715 0.000000022 28 6 0.000000025 0.000001371 0.000000135 29 6 0.000000039 0.000003969 0.000000649 30 6 -0.000000040 0.000003304 0.000000689 31 6 -0.000000270 0.000004577 0.000001356 32 1 0.000000641 -0.000002010 -0.000002801 33 1 -0.000000515 -0.000001712 0.000001717 34 1 -0.000000290 -0.000003478 0.000000624 35 1 0.000000815 0.000002368 -0.000002816 36 1 0.000000995 0.000001363 -0.000003686 37 1 0.000001265 0.000000767 -0.000004828 38 1 -0.000000415 0.000001519 0.000001869 39 1 0.000000081 0.000002655 0.000000057 40 1 0.000000357 -0.000003511 -0.000001914 41 1 0.000000235 0.000002677 -0.000000535 42 1 -0.000000884 -0.000004676 0.000002795 43 1 0.000000227 -0.000003508 -0.000001353 44 1 -0.000001579 0.000000343 0.000006228 45 1 0.000000141 -0.000001407 -0.000000780 46 1 0.000000120 0.000003196 -0.000000003 47 1 -0.000000054 0.000000837 0.000000246 48 1 -0.000000068 0.000005473 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000017 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.23D-11 DEPred=-1.72D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.20553261D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 -0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 -0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00000 -0.00000 1.85360 D64 -1.27817 -0.00000 0.00000 -0.00000 -0.00000 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00000 -0.00000 -2.27088 D66 0.88053 -0.00000 0.00000 -0.00000 -0.00000 0.88052 D67 -0.17795 -0.00000 0.00000 -0.00000 -0.00000 -0.17795 D68 2.97346 0.00000 0.00000 -0.00000 -0.00000 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00002 -0.00002 -3.03717 D90 0.10464 -0.00000 0.00000 -0.00002 -0.00002 0.10462 D91 0.11001 -0.00000 0.00000 -0.00003 -0.00003 0.10998 D92 -3.03139 -0.00000 0.00000 -0.00003 -0.00003 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.034335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589734 2.604816 2 9 0 -3.553212 -0.922580 1.742784 3 9 0 -6.929471 -0.949140 -1.488812 4 8 0 -0.781924 0.296173 -1.225494 5 7 0 -2.162962 1.985911 0.796598 6 7 0 1.557649 -1.052118 0.242964 7 7 0 -1.952315 2.722399 -0.314890 8 7 0 -3.770006 3.465087 0.788671 9 7 0 8.637561 0.813703 -1.740341 10 6 0 -1.499929 -0.193391 -0.121942 11 6 0 -0.867509 -1.557392 0.270762 12 6 0 -1.362008 0.809634 1.042958 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484145 -0.937955 15 6 0 0.486263 -1.378412 0.890779 16 6 0 -3.928669 -0.756607 0.453166 17 6 0 -3.409644 -0.235977 -1.795242 18 6 0 2.649079 -0.943735 1.072460 19 6 0 -5.261913 -0.947331 0.151713 20 6 0 -4.738704 -0.418095 -2.151153 21 6 0 -3.256403 2.432413 1.429537 22 6 0 2.388544 -1.197897 2.391557 23 6 0 -5.642527 -0.770699 -1.166586 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940967 3.596732 -0.270623 26 6 0 5.117471 -0.564207 1.250496 27 6 0 4.009611 -0.218097 -0.859913 28 6 0 6.324765 -0.207217 0.682295 29 6 0 5.212689 0.139695 -1.438544 30 6 0 6.379298 0.147868 -0.669332 31 6 0 7.625299 0.515432 -1.260757 32 1 0 -1.527379 -1.994836 1.021249 33 1 0 -0.315926 1.101865 1.117529 34 1 0 -1.683425 0.381063 1.987340 35 1 0 -0.090133 -2.060880 -1.669901 36 1 0 -1.751064 -2.613707 -1.398587 37 1 0 -0.399894 -3.460446 -0.633891 38 1 0 -1.005499 1.237547 -1.313777 39 1 0 -2.679808 0.034318 -2.543597 40 1 0 -5.973247 -1.219423 0.915818 41 1 0 -5.075237 -0.290682 -3.168996 42 1 0 -3.627190 1.983676 2.335886 43 1 0 3.062511 -1.175394 3.230306 44 1 0 -3.059323 4.354095 -1.027032 45 1 0 5.093024 -0.845631 2.293877 46 1 0 3.100957 -0.226690 -1.443272 47 1 0 7.228192 -0.204222 1.274668 48 1 0 5.256838 0.414209 -2.482578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945548 3.359670 6.046257 2.975119 0.000000 6 N 2.557852 5.327958 8.662613 3.073737 4.835191 7 N 5.860530 4.481380 6.295266 2.843516 1.349886 8 N 7.010922 4.495437 5.886811 4.798698 2.184174 9 N 9.332349 12.796944 15.668547 9.447730 11.156228 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549323 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165812 6.368740 2.795161 4.992178 15 C 1.744968 4.153438 7.799990 2.981802 4.283215 16 C 5.204051 1.353377 3.579548 3.718635 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238445 9.915078 4.311583 5.640448 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125909 4.593792 21 C 5.787715 3.382632 5.783000 4.211384 1.339997 22 C 1.711771 5.983407 10.096759 5.036583 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608438 11.058022 5.102002 6.627957 25 C 6.977616 4.985262 6.169044 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455513 7.727472 27 C 4.960116 8.029111 10.981506 4.832902 6.760350 28 C 6.069808 9.960462 13.451354 7.375507 8.767234 29 C 6.275436 9.385643 12.190986 6.000439 7.924935 30 C 6.751811 10.277107 13.379025 7.184318 8.859885 31 C 8.175441 11.663972 14.630048 8.410156 10.109652 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250096 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292465 6.432268 3.337995 2.055081 35 H 4.379219 4.993502 6.931472 2.496352 5.172693 36 H 4.822953 3.996981 5.440112 3.071905 5.113216 37 H 3.908819 4.693907 7.047902 3.822058 5.900636 38 H 5.136287 4.527644 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421268 42 H 5.646093 2.967081 5.842498 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066247 6.574371 44 H 7.932423 5.979892 6.581458 4.657538 3.120478 45 H 4.431103 8.664123 12.603962 6.942961 7.931507 46 H 4.882445 7.410342 10.056515 3.923975 6.133633 47 H 6.770411 10.815445 14.444070 8.406139 9.654999 48 H 7.094787 9.861930 12.302537 6.169347 8.262969 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006200 2.252428 0.000000 9 N 7.585508 10.854515 12.937289 0.000000 10 C 3.196772 2.956977 4.400787 10.315142 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553942 2.418860 3.593681 10.379698 1.543397 13 C 4.630222 3.287092 4.147059 11.736185 1.526371 14 C 2.979524 5.374654 6.881582 10.003987 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074232 4.237975 12.852528 2.558660 17 C 5.430872 3.614864 4.528172 12.092972 2.539440 18 C 1.375147 6.044675 7.792489 6.845608 4.382223 19 C 6.820978 4.963676 4.701163 14.137768 3.846536 20 C 6.765933 4.582416 4.965888 13.439142 3.828558 21 C 6.060116 2.197218 1.319437 12.415101 3.519537 22 C 2.308266 6.444892 7.889258 7.756890 4.737819 23 C 7.342245 5.152163 5.027051 14.379166 4.311112 24 C 2.445947 6.802159 8.711634 5.379324 5.490862 25 C 6.489462 1.320549 1.351569 11.998651 4.057552 26 C 3.731690 7.951986 9.769122 4.820246 6.768388 27 C 2.814968 6.669942 8.763909 4.822622 5.558799 28 C 4.861303 8.836689 10.742510 3.501494 7.865928 29 C 4.196094 7.698717 9.833998 3.503585 6.848623 30 C 5.051787 8.727521 10.776738 2.586532 7.905588 31 C 6.444747 9.874009 11.947953 1.159155 9.223292 32 H 3.318410 4.921193 5.907133 10.901388 2.133739 33 H 2.985765 2.712143 4.198051 9.402945 2.148450 34 H 3.949863 3.294604 3.911755 10.982055 2.193796 35 H 2.718794 5.308817 7.079714 9.189169 2.805569 36 H 4.010092 5.448755 6.768453 10.944746 2.747876 37 H 3.225042 6.382738 7.832263 10.058239 3.485085 38 H 3.773027 2.024604 4.126102 9.661791 1.926789 39 H 5.186647 3.566814 4.905376 11.372577 2.703402 40 H 7.562745 5.763722 5.178327 14.988812 4.705344 41 H 7.497762 5.193960 5.610040 13.831180 4.698599 42 H 6.362305 3.221417 2.146823 12.977233 3.912260 43 H 3.347241 7.273904 8.612719 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241743 4.891884 45 H 4.092403 8.317049 9.970017 5.620680 7.051853 46 H 2.430333 5.958685 8.113009 5.641334 4.786979 47 H 5.825667 9.765936 11.604326 3.480340 8.839159 48 H 4.823141 7.873912 10.074364 3.484222 7.183013 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706360 4.807468 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430303 5.995370 5.368445 22 C 3.902421 4.462682 6.132465 4.768222 2.429731 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915482 5.510364 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626776 8.271413 6.570697 4.715975 27 C 5.182513 5.790634 6.990119 5.292938 4.101858 28 C 7.329471 7.762122 9.367883 7.628172 5.958463 29 C 6.539927 7.059271 8.253771 6.554735 5.483567 30 C 7.503860 7.955984 9.365209 7.626018 6.284214 31 C 8.875243 9.282528 10.661063 8.923812 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893506 4.194699 3.000958 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751076 6.231004 5.505676 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780276 8.538393 6.894972 4.845079 46 H 4.522986 5.212807 6.146646 4.512161 3.689293 47 H 8.269176 8.652926 10.348887 8.608954 6.854175 48 H 6.998265 7.509652 8.502998 6.866310 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188435 6.811799 4.132502 4.810817 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076529 25 C 4.522277 4.151359 7.325867 5.119928 4.784046 26 C 9.083249 9.060681 2.503737 10.444411 10.427692 27 C 8.064147 7.478002 2.472177 9.355017 8.845356 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377972 8.637881 3.748474 10.650251 9.992456 30 C 10.408279 9.860953 4.259105 11.721407 11.230587 31 C 11.749459 11.073403 5.686460 13.046646 12.431124 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454789 3.602467 5.440110 5.705745 34 H 2.947728 4.203391 4.621979 4.235532 5.205815 35 H 4.576342 3.790136 4.033837 5.595139 4.953741 36 H 3.408779 2.926059 5.315650 4.184053 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512101 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338363 4.694720 7.039711 4.004214 5.209365 43 H 7.534221 8.247874 2.209275 8.878389 9.507500 44 H 5.391291 4.667080 8.066022 5.860542 5.182448 45 H 9.207991 9.454520 2.733927 10.574684 10.798332 46 H 7.300201 6.520114 2.654666 8.544056 7.873882 47 H 11.200694 11.071988 4.642849 12.562483 12.449442 48 H 9.714059 8.717974 4.613319 10.928742 10.035608 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763755 8.794372 0.000000 24 C 7.858212 2.533826 9.730169 0.000000 25 C 2.084630 7.647179 5.213025 8.084696 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195958 27 C 8.066087 3.762968 9.672807 1.398285 7.950517 28 C 9.966183 4.404188 12.122374 2.416914 10.061405 29 C 9.230817 4.943140 10.896720 2.417045 8.932931 30 C 10.122803 5.206366 12.067117 2.792795 9.945902 31 C 11.372068 6.610484 13.330349 4.220170 11.050826 32 H 4.770404 4.224607 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090677 4.619537 3.878423 34 H 2.644511 4.386050 5.191174 5.900074 4.125571 35 H 6.310425 4.835703 5.722497 4.811632 6.487974 36 H 5.977262 5.788442 4.312074 6.337265 6.423218 37 H 6.866088 4.695514 5.916393 5.335333 7.509513 38 H 3.744336 5.583942 5.055368 5.570197 3.224897 39 H 4.676443 7.180689 3.364805 7.310547 4.233841 40 H 4.580508 8.491043 2.155722 9.946754 5.813580 41 H 5.645344 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805480 4.890345 8.200914 3.141137 43 H 7.495847 1.076215 9.760846 2.939877 8.430388 44 H 3.125130 8.496506 5.740725 8.695975 1.076922 45 H 9.011415 2.729075 11.279737 2.155586 9.531855 46 H 7.465915 4.019538 8.764759 2.137951 7.245585 47 H 10.812149 5.065277 13.112438 3.397100 10.965718 48 H 9.584000 5.880748 11.042282 3.397311 9.067811 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684653 4.935873 6.782470 6.166431 6.994927 34 H 6.905698 6.393474 8.135130 7.703982 8.492338 35 H 6.155314 4.567257 7.079535 5.745954 6.908926 36 H 7.641654 6.262149 8.679879 7.488437 8.617477 37 H 6.510026 5.477924 7.585307 6.716366 7.679755 38 H 6.878414 5.241777 7.733331 6.315593 7.492526 39 H 8.692004 6.902669 9.568023 7.970180 9.251658 40 H 11.115095 10.188883 12.341807 11.511533 12.528669 41 H 11.112967 9.373986 12.033265 10.441318 11.732307 42 H 9.172725 8.566310 10.323555 9.787239 10.608078 43 H 2.918229 4.306194 4.251122 5.305741 5.287653 44 H 9.810035 8.420374 10.573007 9.292830 10.339626 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310427 3.326627 0.000000 34 H 9.860048 2.569549 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977989 2.481677 4.887658 4.824469 1.768631 38 H 8.661116 4.021567 2.530843 3.477143 3.441560 39 H 10.395787 4.260714 4.486807 4.652140 3.443779 40 H 13.880477 4.514213 6.118361 4.702370 6.481128 41 H 12.868365 5.748877 6.554733 6.208336 5.498377 42 H 11.904204 4.686793 3.636819 2.543240 6.701905 43 H 6.621750 5.159313 4.589507 5.146983 5.893665 44 H 11.355664 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867988 6.893404 6.637281 46 H 4.588434 5.533687 4.471895 5.918511 3.687637 47 H 2.665328 8.940389 7.657955 8.959207 8.104046 48 H 2.666965 8.006616 6.670032 8.255212 5.947824 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030784 4.588939 2.400735 0.000000 40 H 5.012716 6.203712 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339183 4.216683 43 H 6.831245 5.669368 6.558939 8.232593 9.327578 44 H 7.099286 8.264029 3.743432 4.593960 6.582531 45 H 7.975082 6.751388 7.385579 9.197412 11.158007 46 H 5.407583 4.834070 4.361621 5.890338 9.428255 47 H 9.673622 8.510775 8.750566 10.620947 13.245278 48 H 7.710642 7.101353 6.423460 7.945967 11.846208 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390223 7.451967 0.000000 44 H 5.497806 4.153381 9.283158 0.000000 45 H 11.556145 9.167817 2.260227 10.223813 0.000000 46 H 8.356576 8.027185 4.769051 7.688036 4.279919 47 H 13.081590 11.124406 4.703254 11.485166 2.451354 48 H 10.378815 10.227745 6.322891 9.316643 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466335265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068015999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000003445 -0.000002144 2 9 0.000000228 -0.000003825 -0.000001312 3 9 0.000000426 -0.000000413 -0.000001550 4 8 -0.000000072 0.000001534 0.000000529 5 7 -0.000000670 -0.000001893 0.000002656 6 7 0.000000368 0.000000255 -0.000001320 7 7 -0.000001128 -0.000000202 0.000004036 8 7 -0.000001343 -0.000002378 0.000004930 9 7 -0.000000205 0.000005684 0.000001768 10 6 0.000000033 -0.000000339 -0.000000217 11 6 0.000000543 -0.000000707 -0.000002123 12 6 -0.000000387 -0.000001963 0.000001289 13 6 0.000000147 -0.000000375 -0.000000666 14 6 0.000000908 0.000001031 -0.000003478 15 6 0.000000311 -0.000001130 -0.000001696 16 6 0.000000216 -0.000002078 -0.000001116 17 6 0.000000111 0.000001302 -0.000000384 18 6 0.000000310 -0.000000592 -0.000000950 19 6 0.000000283 -0.000002159 -0.000001459 20 6 0.000000269 0.000001330 -0.000000650 21 6 -0.000001094 -0.000003386 0.000003583 22 6 0.000000287 -0.000002536 -0.000001448 23 6 0.000000265 -0.000000386 -0.000001381 24 6 0.000000188 0.000000735 -0.000000429 25 6 -0.000001230 -0.000000860 0.000005061 26 6 0.000000096 0.000000085 -0.000000403 27 6 0.000000079 0.000002719 0.000000028 28 6 -0.000000046 0.000001311 0.000000232 29 6 -0.000000032 0.000003992 0.000000650 30 6 0.000000014 0.000003328 0.000000683 31 6 -0.000000249 0.000004577 0.000001321 32 1 0.000000627 -0.000002039 -0.000002769 33 1 -0.000000507 -0.000001732 0.000001725 34 1 -0.000000294 -0.000003490 0.000000604 35 1 0.000000806 0.000002364 -0.000002802 36 1 0.000001004 0.000001363 -0.000003679 37 1 0.000001263 0.000000761 -0.000004823 38 1 -0.000000432 0.000001482 0.000001885 39 1 0.000000066 0.000002653 0.000000100 40 1 0.000000342 -0.000003513 -0.000001894 41 1 0.000000228 0.000002672 -0.000000515 42 1 -0.000000936 -0.000004694 0.000002864 43 1 0.000000205 -0.000003505 -0.000001407 44 1 -0.000001593 0.000000358 0.000006236 45 1 0.000000151 -0.000001439 -0.000000811 46 1 0.000000113 0.000003224 -0.000000004 47 1 -0.000000027 0.000000810 0.000000237 48 1 -0.000000063 0.000005508 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000034 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -7.73D-12 DEPred=-3.03D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.00009400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79570 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01573 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96349 D14 -2.24633 -0.00000 0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27088 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 -0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00004 0.00004 -3.03713 D90 0.10462 0.00000 0.00000 0.00004 0.00004 0.10466 D91 0.10998 0.00000 0.00000 0.00005 0.00005 0.11003 D92 -3.03141 0.00000 0.00000 0.00005 0.00005 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.139282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589741 2.604821 2 9 0 -3.553210 -0.922562 1.742790 3 9 0 -6.929472 -0.949142 -1.488805 4 8 0 -0.781922 0.296160 -1.225500 5 7 0 -2.162953 1.985913 0.796583 6 7 0 1.557646 -1.052119 0.242970 7 7 0 -1.952308 2.722392 -0.314911 8 7 0 -3.769991 3.465095 0.788651 9 7 0 8.637549 0.813731 -1.740337 10 6 0 -1.499927 -0.193395 -0.121944 11 6 0 -0.867511 -1.557395 0.270769 12 6 0 -1.362001 0.809637 1.042949 13 6 0 -2.968105 -0.399167 -0.485151 14 6 0 -0.773082 -2.484156 -0.937943 15 6 0 0.486261 -1.378415 0.890785 16 6 0 -3.928669 -0.756598 0.453171 17 6 0 -3.409643 -0.235992 -1.795243 18 6 0 2.649077 -0.943739 1.072464 19 6 0 -5.261913 -0.947322 0.151719 20 6 0 -4.738704 -0.418110 -2.151152 21 6 0 -3.256391 2.432424 1.429523 22 6 0 2.388544 -1.197904 2.391562 23 6 0 -5.642527 -0.770702 -1.166581 24 6 0 3.943389 -0.573156 0.490924 25 6 0 -2.940957 3.596729 -0.270648 26 6 0 5.117478 -0.564259 1.250485 27 6 0 4.009596 -0.218040 -0.859895 28 6 0 6.324770 -0.207261 0.682284 29 6 0 5.212672 0.139760 -1.438526 30 6 0 6.379291 0.147883 -0.669328 31 6 0 7.625289 0.515454 -1.260753 32 1 0 -1.527383 -1.994833 1.021258 33 1 0 -0.315919 1.101865 1.117517 34 1 0 -1.683419 0.381072 1.987334 35 1 0 -0.090134 -2.060898 -1.669890 36 1 0 -1.751068 -2.613719 -1.398575 37 1 0 -0.399901 -3.460457 -0.633871 38 1 0 -1.005498 1.237533 -1.313790 39 1 0 -2.679807 0.034295 -2.543601 40 1 0 -5.973247 -1.219405 0.915828 41 1 0 -5.075237 -0.290705 -3.168996 42 1 0 -3.627175 1.983696 2.335877 43 1 0 3.062512 -1.175399 3.230310 44 1 0 -3.059314 4.354086 -1.027062 45 1 0 5.093040 -0.845733 2.293853 46 1 0 3.100933 -0.226596 -1.443242 47 1 0 7.228205 -0.204307 1.274645 48 1 0 5.256811 0.414319 -2.482548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945557 3.359666 6.046259 2.975119 0.000000 6 N 2.557851 5.327955 8.662611 3.073734 4.835182 7 N 5.860541 4.481375 6.295264 2.843515 1.349886 8 N 7.010930 4.495433 5.886817 4.798699 2.184174 9 N 9.332348 12.796933 15.668539 9.447718 11.156201 10 C 3.792634 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383656 3.809158 12 C 3.549332 2.879529 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410600 2.824839 14 C 3.953259 4.165815 6.368740 2.795162 4.992178 15 C 1.744967 4.153437 7.799988 2.981804 4.283213 16 C 5.204054 1.353377 3.579548 3.718636 3.279795 17 C 6.195074 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238442 9.915076 4.311583 5.640444 19 C 6.511873 2.334905 2.339247 4.849051 4.315469 20 C 7.345990 4.101542 2.349503 4.125910 4.593796 21 C 5.787722 3.382628 5.783005 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036588 5.778994 23 C 7.455130 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608433 11.058019 5.101999 6.627947 25 C 6.977626 4.985256 6.169043 4.057946 2.083026 26 C 4.699344 8.692041 12.360455 6.455521 7.727489 27 C 4.960114 8.029094 10.981495 4.832879 6.760302 28 C 6.069808 9.960463 13.451354 7.375510 8.767241 29 C 6.275434 9.385627 12.190976 6.000416 7.924887 30 C 6.751811 10.277098 13.379019 7.184308 8.859863 31 C 8.175440 11.663962 14.630041 8.410144 10.109627 32 H 2.791835 2.402988 6.047846 3.294280 4.037421 33 H 3.250107 3.869022 7.398556 2.521120 2.072698 34 H 3.180979 2.292462 6.432268 3.337995 2.055081 35 H 4.379215 4.993505 6.931474 2.496353 5.172693 36 H 4.822950 3.996986 5.440113 3.071904 5.113216 37 H 3.908812 4.693910 7.047901 3.822059 5.900635 38 H 5.136297 4.527641 6.317092 0.971578 2.520605 39 H 6.388347 4.477896 4.487694 2.325495 3.902919 40 H 6.928409 2.574599 2.601858 5.816535 4.980625 41 H 8.294219 5.180873 2.587425 4.749120 5.421273 42 H 5.646099 2.967079 5.842507 4.860725 2.124471 43 H 2.444569 6.785605 11.052646 6.066251 6.574375 44 H 7.932434 5.979886 6.581456 4.657537 3.120478 45 H 4.431105 8.664134 12.603967 6.942978 7.931549 46 H 4.882442 7.410317 10.056499 3.923933 6.133556 47 H 6.770412 10.815451 14.444073 8.406148 9.655023 48 H 7.094785 9.861907 12.302521 6.169313 8.262899 6 7 8 9 10 6 N 0.000000 7 N 5.184395 0.000000 8 N 7.006191 2.252428 0.000000 9 N 7.585507 10.854487 12.937255 0.000000 10 C 3.196768 2.956975 4.400787 10.315130 0.000000 11 C 2.477391 4.453806 5.823917 10.000647 1.553920 12 C 3.553934 2.418860 3.593681 10.379677 1.543397 13 C 4.630219 3.287089 4.147061 11.736175 1.526371 14 C 2.979527 5.374653 6.881583 10.003993 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074227 4.237974 12.852519 2.558660 17 C 5.430869 3.614864 4.528179 12.092964 2.539440 18 C 1.375147 6.044674 7.792485 6.845607 4.382221 19 C 6.820975 4.963671 4.701163 14.137759 3.846536 20 C 6.765930 4.582416 4.965897 13.439134 3.828558 21 C 6.060108 2.197218 1.319437 12.415071 3.519537 22 C 2.308266 6.444899 7.889261 7.756889 4.737822 23 C 7.342243 5.152161 5.027057 14.379158 4.311112 24 C 2.445946 6.802151 8.711622 5.379323 5.490857 25 C 6.489455 1.320549 1.351569 11.998619 4.057551 26 C 3.731688 7.952007 9.769140 4.820246 6.768393 27 C 2.814970 6.669891 8.763856 4.822622 5.558779 28 C 4.861301 8.836701 10.742519 3.501494 7.865930 29 C 4.196095 7.698665 9.833942 3.503585 6.848603 30 C 5.051786 8.727500 10.776712 2.586531 7.905578 31 C 6.444746 9.873984 11.947922 1.159155 9.223281 32 H 3.318410 4.921191 5.907132 10.901389 2.133739 33 H 2.985754 2.712145 4.198050 9.402921 2.148450 34 H 3.949855 3.294604 3.911755 10.982036 2.193795 35 H 2.718796 5.308816 7.079716 9.189173 2.805569 36 H 4.010093 5.448753 6.768455 10.944750 2.747876 37 H 3.225047 6.382737 7.832263 10.058252 3.485085 38 H 3.773025 2.024603 4.126102 9.661775 1.926788 39 H 5.186644 3.566817 4.905385 11.372568 2.703401 40 H 7.562743 5.763717 5.178325 14.988803 4.705344 41 H 7.497760 5.193962 5.610051 13.831173 4.698599 42 H 6.362296 3.221418 2.146823 12.977203 3.912262 43 H 3.347241 7.273912 8.612723 7.729489 5.746111 44 H 7.221936 2.096436 2.142938 12.241710 4.891882 45 H 4.092399 8.317097 9.970065 5.620681 7.051868 46 H 2.430336 5.958600 8.112924 5.641335 4.786945 47 H 5.825665 9.765966 11.604354 3.480340 8.839167 48 H 4.823143 7.873833 10.074281 3.484221 7.182985 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857121 4.479929 17 C 3.532272 3.652603 1.392092 3.569406 4.868053 18 C 3.658645 4.377665 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706358 4.807470 2.431242 4.633204 6.121750 21 C 4.792506 2.524201 3.430305 5.995372 5.368443 22 C 3.902421 4.462686 6.132467 4.768220 2.429732 23 C 5.048330 5.069753 2.784765 5.167175 6.493390 24 C 4.915481 5.510355 6.982245 5.285705 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145426 6.626788 8.271417 6.570686 4.715974 27 C 5.182513 5.790595 6.990104 5.292956 4.101858 28 C 7.329469 7.762127 9.367884 7.628164 5.958461 29 C 6.539927 7.059234 8.253755 6.554752 5.483567 30 C 7.503858 7.955967 9.365201 7.626022 6.284213 31 C 8.875241 9.282509 10.661054 8.923817 7.692956 32 H 1.090879 2.809425 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158541 2.616618 34 H 2.714767 1.085744 2.893506 4.194698 3.000954 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421655 2.686495 3.747833 3.732115 39 H 3.706557 3.898860 2.123256 3.543492 4.880035 40 H 5.157410 5.039520 3.415613 5.663725 6.461513 41 H 5.580452 5.721831 3.413911 5.319527 6.971025 42 H 4.941633 2.860260 3.751081 6.231007 5.505673 43 H 4.934560 5.319890 7.125695 5.813687 3.485924 44 H 6.436923 4.441727 4.784913 7.210850 7.007910 45 H 6.334627 6.780307 8.538404 6.894949 4.845076 46 H 4.522987 5.212745 6.146621 4.512195 3.689293 47 H 8.269174 8.652942 10.348893 8.608940 6.854173 48 H 6.998266 7.509599 8.502975 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740381 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402218 4.188442 6.811793 4.132503 4.810825 22 C 6.622634 7.216203 1.368392 7.975536 8.487755 23 C 2.358199 2.380525 8.590342 1.383466 1.382244 24 C 7.874285 7.707614 1.466548 9.219146 9.076527 25 C 4.522272 4.151362 7.325864 5.119924 4.784049 26 C 9.083252 9.060685 2.503737 10.444414 10.427694 27 C 8.064132 7.477988 2.472177 9.355004 8.845344 28 C 10.270700 10.044788 3.768999 11.622410 11.422489 29 C 9.377957 8.637867 3.748474 10.650237 9.992443 30 C 10.408271 9.860947 4.259104 11.721400 11.230581 31 C 11.749450 11.073395 5.686460 13.046638 12.431117 32 H 2.760819 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454791 3.602462 5.440109 5.705747 34 H 2.947727 4.203392 4.621974 4.235532 5.205816 35 H 4.576345 3.790137 4.033836 5.595142 4.953742 36 H 3.408783 2.926056 5.315650 4.184056 3.783258 37 H 4.576539 4.561196 4.306009 5.529210 5.512098 38 H 3.955204 2.860592 4.879352 5.003837 4.168831 39 H 3.341527 1.079702 6.513792 3.859481 2.144235 40 H 2.146752 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338367 4.694729 7.039704 4.004220 5.209376 43 H 7.534222 8.247876 2.209274 8.878389 9.507502 44 H 5.391286 4.667081 8.066021 5.860537 5.182449 45 H 9.208001 9.454529 2.733926 10.574692 10.798339 46 H 7.300177 6.520092 2.654665 8.544036 7.873863 47 H 11.200700 11.071993 4.642849 12.562487 12.449446 48 H 9.714038 8.717954 4.613318 10.928723 10.035590 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763761 8.794372 0.000000 24 C 7.858200 2.533826 9.730166 0.000000 25 C 2.084631 7.647186 5.213024 8.084686 0.000000 26 C 8.895720 3.025003 11.030074 1.398391 9.195980 27 C 8.066037 3.762966 9.672795 1.398286 7.950463 28 C 9.966190 4.404189 12.122374 2.416914 10.061417 29 C 9.230766 4.943138 10.896708 2.417045 8.932874 30 C 10.122779 5.206366 12.067111 2.792794 9.945879 31 C 11.372041 6.610483 13.330342 4.220170 11.050797 32 H 4.770404 4.224608 4.818666 5.677302 5.910395 33 H 3.242547 3.771770 6.090678 4.619526 3.878424 34 H 2.644511 4.386052 5.191175 5.900065 4.125571 35 H 6.310427 4.835700 5.722499 4.811632 6.487975 36 H 5.977264 5.788441 4.312075 6.337266 6.423217 37 H 6.866089 4.695510 5.916392 5.335338 7.509512 38 H 3.744336 5.583951 5.055365 5.570195 3.224896 39 H 4.676450 7.180691 3.364805 7.310544 4.233846 40 H 4.580507 8.491043 2.155721 9.946751 5.813575 41 H 5.645353 9.351515 2.135856 9.737064 5.297897 42 H 1.077179 6.805480 4.890353 8.200901 3.141137 43 H 7.495849 1.076215 9.760847 2.939876 8.430395 44 H 3.125130 8.496513 5.740723 8.695967 1.076922 45 H 9.011458 2.729079 11.279744 2.155585 9.531907 46 H 7.465838 4.019534 8.764742 2.137951 7.245497 47 H 10.812173 5.065280 13.112442 3.397099 10.965750 48 H 9.583927 5.880745 11.042265 3.397311 9.067725 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111780 8.060187 7.485677 8.364496 33 H 5.684668 4.935826 6.782476 6.166386 6.994907 34 H 6.905708 6.393440 8.135133 7.703948 8.492321 35 H 6.155302 4.567275 7.079526 5.745970 6.908928 36 H 7.641644 6.262164 8.679871 7.488451 8.617480 37 H 6.510010 5.477957 7.585297 6.716398 7.679766 38 H 6.878430 5.241744 7.733341 6.315560 7.492514 39 H 8.692008 6.902655 9.568024 7.970165 9.251651 40 H 11.115098 10.188870 12.341807 11.511520 12.528662 41 H 11.112969 9.373976 12.033265 10.441307 11.732302 42 H 9.172737 8.566263 10.323559 9.787191 10.608055 43 H 2.918233 4.306190 4.251124 5.305738 5.287652 44 H 9.810059 8.420318 10.573021 9.292771 10.339602 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310404 3.326627 0.000000 34 H 9.860029 2.569548 1.773748 0.000000 35 H 8.144491 3.051610 4.221811 4.677293 0.000000 36 H 9.885685 2.507716 4.711256 4.520810 1.771418 37 H 8.978002 2.481677 4.887657 4.824467 1.768631 38 H 8.661102 4.021567 2.530846 3.477144 3.441561 39 H 10.395779 4.260710 4.486809 4.652141 3.443778 40 H 13.880469 4.514212 6.118361 4.702369 6.481132 41 H 12.868358 5.748873 6.554735 6.208337 5.498377 42 H 11.904177 4.686794 3.636818 2.543240 6.701908 43 H 6.621749 5.159314 4.589512 5.146985 5.893662 44 H 11.355635 6.844793 4.764701 5.173443 7.097977 45 H 4.571689 6.838854 5.868027 6.893432 6.637257 46 H 4.588435 5.533691 4.471820 5.918458 3.687675 47 H 2.665327 8.940386 7.657975 8.959221 8.104030 48 H 2.666965 8.006619 6.669970 8.255165 5.947851 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030778 4.588935 2.400735 0.000000 40 H 5.012721 6.203714 5.973799 4.938234 0.000000 41 H 4.425029 6.191361 4.726529 2.496964 4.284237 42 H 6.213061 6.990958 4.555219 5.339192 4.216687 43 H 6.831243 5.669364 6.558947 8.232595 9.327578 44 H 7.099284 8.264028 3.743431 4.593965 6.582525 45 H 7.975061 6.751352 7.385611 9.197421 11.158015 46 H 5.407612 4.834126 4.361560 5.890315 9.428236 47 H 9.673608 8.510754 8.750586 10.620952 13.245283 48 H 7.710666 7.101400 6.423409 7.945945 11.846190 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.390224 7.451967 0.000000 44 H 5.497810 4.153382 9.283166 0.000000 45 H 11.556151 9.167856 2.260237 10.223868 0.000000 46 H 8.356560 8.027115 4.769045 7.687945 4.279918 47 H 13.081594 11.124426 4.703259 11.485201 2.451355 48 H 10.378800 10.227677 6.322887 9.316551 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470899656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072580360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2425 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2778 2552. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003481 -0.000002028 2 9 0.000000175 -0.000003785 -0.000001370 3 9 0.000000286 -0.000000418 -0.000001625 4 8 -0.000000158 0.000001417 0.000000565 5 7 -0.000000997 -0.000001940 0.000003017 6 7 0.000000254 0.000000190 -0.000001250 7 7 -0.000000999 -0.000000354 0.000003954 8 7 -0.000001558 -0.000002629 0.000004877 9 7 -0.000000271 0.000005651 0.000001784 10 6 0.000000060 -0.000000426 -0.000000173 11 6 0.000000505 -0.000000707 -0.000002132 12 6 -0.000000405 -0.000002055 0.000001181 13 6 0.000000104 -0.000000434 -0.000000487 14 6 0.000000941 0.000001103 -0.000003398 15 6 0.000000499 -0.000001090 -0.000001905 16 6 0.000000298 -0.000002088 -0.000001225 17 6 0.000000174 0.000001350 -0.000000320 18 6 0.000000288 -0.000000527 -0.000001093 19 6 0.000000216 -0.000002160 -0.000001542 20 6 0.000000209 0.000001362 -0.000000765 21 6 -0.000000779 -0.000003124 0.000003388 22 6 0.000000206 -0.000002581 -0.000001449 23 6 0.000000435 -0.000000423 -0.000001044 24 6 0.000000059 0.000000744 -0.000000519 25 6 -0.000001263 -0.000000551 0.000005234 26 6 0.000000125 0.000000093 -0.000000366 27 6 0.000000104 0.000002682 0.000000111 28 6 0.000000061 0.000001401 0.000000062 29 6 0.000000075 0.000003970 0.000000626 30 6 -0.000000095 0.000003276 0.000000742 31 6 -0.000000175 0.000004620 0.000001319 32 1 0.000000676 -0.000002015 -0.000002812 33 1 -0.000000510 -0.000001712 0.000001707 34 1 -0.000000268 -0.000003431 0.000000627 35 1 0.000000801 0.000002348 -0.000002806 36 1 0.000000982 0.000001353 -0.000003703 37 1 0.000001271 0.000000753 -0.000004838 38 1 -0.000000387 0.000001524 0.000001876 39 1 0.000000091 0.000002664 0.000000016 40 1 0.000000392 -0.000003509 -0.000001917 41 1 0.000000243 0.000002681 -0.000000545 42 1 -0.000000860 -0.000004681 0.000002755 43 1 0.000000232 -0.000003510 -0.000001326 44 1 -0.000001610 0.000000347 0.000006247 45 1 0.000000147 -0.000001397 -0.000000752 46 1 0.000000121 0.000003195 -0.000000018 47 1 -0.000000059 0.000000837 0.000000258 48 1 -0.000000072 0.000005467 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000036 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -6.37D-12 DEPred=-1.14D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.35014998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05764 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00001 -0.00001 1.85360 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00001 -0.00001 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03713 -0.00000 0.00000 -0.00004 -0.00004 -3.03717 D90 0.10466 -0.00000 0.00000 -0.00004 -0.00004 0.10462 D91 0.11003 -0.00000 0.00000 -0.00005 -0.00005 0.10998 D92 -3.03137 -0.00000 0.00000 -0.00005 -0.00005 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.240465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589732 2.604817 2 9 0 -3.553212 -0.922583 1.742784 3 9 0 -6.929470 -0.949140 -1.488814 4 8 0 -0.781924 0.296174 -1.225492 5 7 0 -2.162963 1.985911 0.796599 6 7 0 1.557649 -1.052117 0.242964 7 7 0 -1.952313 2.722401 -0.314887 8 7 0 -3.770009 3.465085 0.788668 9 7 0 8.637561 0.813699 -1.740344 10 6 0 -1.499929 -0.193391 -0.121941 11 6 0 -0.867509 -1.557391 0.270763 12 6 0 -1.362009 0.809634 1.042960 13 6 0 -2.968106 -0.399164 -0.485151 14 6 0 -0.773078 -2.484144 -0.937954 15 6 0 0.486263 -1.378411 0.890779 16 6 0 -3.928669 -0.756608 0.453166 17 6 0 -3.409643 -0.235976 -1.795241 18 6 0 2.649079 -0.943734 1.072460 19 6 0 -5.261913 -0.947333 0.151711 20 6 0 -4.738703 -0.418094 -2.151154 21 6 0 -3.256407 2.432411 1.429535 22 6 0 2.388544 -1.197895 2.391558 23 6 0 -5.642526 -0.770700 -1.166587 24 6 0 3.943392 -0.573155 0.490920 25 6 0 -2.940966 3.596733 -0.270622 26 6 0 5.117472 -0.564206 1.250495 27 6 0 4.009612 -0.218098 -0.859913 28 6 0 6.324766 -0.207217 0.682293 29 6 0 5.212690 0.139693 -1.438545 30 6 0 6.379299 0.147867 -0.669333 31 6 0 7.625299 0.515429 -1.260759 32 1 0 -1.527378 -1.994836 1.021250 33 1 0 -0.315928 1.101866 1.117531 34 1 0 -1.683428 0.381063 1.987342 35 1 0 -0.090133 -2.060879 -1.669901 36 1 0 -1.751064 -2.613707 -1.398586 37 1 0 -0.399893 -3.460445 -0.633890 38 1 0 -1.005497 1.237548 -1.313774 39 1 0 -2.679808 0.034321 -2.543596 40 1 0 -5.973247 -1.219427 0.915816 41 1 0 -5.075236 -0.290679 -3.168996 42 1 0 -3.627197 1.983672 2.335881 43 1 0 3.062512 -1.175392 3.230307 44 1 0 -3.059320 4.354097 -1.027031 45 1 0 5.093025 -0.845629 2.293877 46 1 0 3.100957 -0.226692 -1.443272 47 1 0 7.228193 -0.204221 1.274667 48 1 0 5.256838 0.414206 -2.482580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531201 4.239820 6.277935 0.000000 5 N 4.945547 3.359672 6.046257 2.975118 0.000000 6 N 2.557852 5.327959 8.662613 3.073737 4.835192 7 N 5.860528 4.481384 6.295270 2.843517 1.349886 8 N 7.010922 4.495439 5.886808 4.798696 2.184174 9 N 9.332349 12.796946 15.668546 9.447731 11.156231 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549323 2.879532 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953264 4.165811 6.368740 2.795161 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204052 1.353378 3.579548 3.718635 3.279798 17 C 6.195072 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238446 9.915078 4.311582 5.640450 19 C 6.511873 2.334905 2.339247 4.849051 4.315471 20 C 7.345989 4.101542 2.349503 4.125909 4.593791 21 C 5.787716 3.382633 5.782996 4.211382 1.339997 22 C 1.711771 5.983408 10.096760 5.036582 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058022 5.102002 6.627959 25 C 6.977615 4.985265 6.169046 4.057946 2.083026 26 C 4.699343 8.692039 12.360453 6.455513 7.727474 27 C 4.960116 8.029112 10.981505 4.832902 6.760353 28 C 6.069808 9.960464 13.451355 7.375506 8.767236 29 C 6.275436 9.385645 12.190986 6.000440 7.924938 30 C 6.751811 10.277108 13.379025 7.184318 8.859887 31 C 8.175441 11.663974 14.630048 8.410156 10.109655 32 H 2.791835 2.402986 6.047851 3.294280 4.037422 33 H 3.250094 3.869024 7.398555 2.521121 2.072697 34 H 3.180972 2.292465 6.432268 3.337995 2.055081 35 H 4.379219 4.993501 6.931471 2.496352 5.172692 36 H 4.822953 3.996979 5.440112 3.071905 5.113216 37 H 3.908820 4.693905 7.047902 3.822058 5.900636 38 H 5.136285 4.527644 6.317096 0.971578 2.520604 39 H 6.388344 4.477896 4.487694 2.325495 3.902913 40 H 6.928409 2.574598 2.601859 5.816535 4.980628 41 H 8.294219 5.180873 2.587425 4.749119 5.421267 42 H 5.646095 2.967079 5.842491 4.860720 2.124471 43 H 2.444568 6.785605 11.052646 6.066245 6.574371 44 H 7.932422 5.979896 6.581461 4.657537 3.120478 45 H 4.431103 8.664124 12.603962 6.942961 7.931508 46 H 4.882445 7.410344 10.056515 3.923976 6.133636 47 H 6.770411 10.815446 14.444070 8.406139 9.655001 48 H 7.094787 9.861931 12.302536 6.169348 8.262973 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006201 2.252428 0.000000 9 N 7.585508 10.854515 12.937293 0.000000 10 C 3.196772 2.956978 4.400786 10.315143 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553920 12 C 3.553944 2.418860 3.593681 10.379701 1.543397 13 C 4.630223 3.287095 4.147057 11.736186 1.526371 14 C 2.979524 5.374655 6.881580 10.003986 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074236 4.237975 12.852529 2.558660 17 C 5.430872 3.614866 4.528168 12.092972 2.539440 18 C 1.375147 6.044674 7.792491 6.845608 4.382223 19 C 6.820978 4.963680 4.701162 14.137768 3.846536 20 C 6.765932 4.582418 4.965884 13.439142 3.828558 21 C 6.060118 2.197217 1.319437 12.415106 3.519535 22 C 2.308266 6.444890 7.889259 7.756890 4.737819 23 C 7.342245 5.152167 5.027048 14.379166 4.311112 24 C 2.445947 6.802158 8.711636 5.379324 5.490862 25 C 6.489462 1.320549 1.351569 11.998652 4.057553 26 C 3.731690 7.951985 9.769124 4.820246 6.768388 27 C 2.814968 6.669943 8.763912 4.822621 5.558800 28 C 4.861303 8.836688 10.742513 3.501494 7.865929 29 C 4.196094 7.698718 9.834002 3.503585 6.848624 30 C 5.051787 8.727521 10.776741 2.586531 7.905589 31 C 6.444747 9.874009 11.947957 1.159155 9.223293 32 H 3.318410 4.921195 5.907133 10.901388 2.133739 33 H 2.985766 2.712142 4.198051 9.402949 2.148450 34 H 3.949866 3.294604 3.911755 10.982059 2.193796 35 H 2.718794 5.308817 7.079712 9.189168 2.805569 36 H 4.010092 5.448757 6.768451 10.944745 2.747876 37 H 3.225041 6.382739 7.832262 10.058237 3.485085 38 H 3.773026 2.024604 4.126100 9.661790 1.926789 39 H 5.186647 3.566815 4.905371 11.372576 2.703402 40 H 7.562745 5.763726 5.178327 14.988812 4.705344 41 H 7.497762 5.193962 5.610035 13.831179 4.698599 42 H 6.362307 3.221417 2.146823 12.977239 3.912257 43 H 3.347241 7.273902 8.612721 7.729491 5.746107 44 H 7.221942 2.096436 2.142938 12.241743 4.891884 45 H 4.092403 8.317047 9.970019 5.620680 7.051853 46 H 2.430333 5.958686 8.113011 5.641334 4.786981 47 H 5.825667 9.765935 11.604329 3.480340 8.839160 48 H 4.823141 7.873913 10.074368 3.484221 7.183014 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857117 4.479930 17 C 3.532274 3.652601 1.392092 3.569409 4.868054 18 C 3.658645 4.377671 5.854526 4.257440 2.213533 19 C 4.438145 4.369269 2.442874 4.868141 5.811504 20 C 4.706360 4.807467 2.431242 4.633206 6.121751 21 C 4.792506 2.524201 3.430300 5.995369 5.368446 22 C 3.902421 4.462683 6.132465 4.768222 2.429731 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915482 5.510367 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001744 6.490157 6.151977 26 C 6.145428 6.626778 8.271413 6.570697 4.715975 27 C 5.182513 5.790636 6.990120 5.292937 4.101858 28 C 7.329471 7.762124 9.367883 7.628171 5.958463 29 C 6.539927 7.059275 8.253772 6.554734 5.483567 30 C 7.503860 7.955987 9.365209 7.626017 6.284214 31 C 8.875243 9.282531 10.661064 8.923811 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714769 1.085744 2.893505 4.194700 3.000960 35 H 2.150346 4.149352 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421653 2.686498 3.747833 3.732110 39 H 3.706561 3.898857 2.123257 3.543497 4.880036 40 H 5.157409 5.039520 3.415613 5.663720 6.461514 41 H 5.580455 5.721828 3.413911 5.319530 6.971027 42 H 4.941631 2.860260 3.751071 6.231001 5.505677 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436925 4.441727 4.784918 7.210851 7.007910 45 H 6.334632 6.780277 8.538393 6.894972 4.845080 46 H 4.522986 5.212810 6.146647 4.512160 3.689293 47 H 8.269176 8.652928 10.348887 8.608954 6.854175 48 H 6.998265 7.509656 8.502999 6.866308 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188431 6.811801 4.132500 4.810812 22 C 6.622634 7.216201 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707617 1.466548 9.219150 9.076529 25 C 4.522279 4.151359 7.325866 5.119931 4.784046 26 C 9.083250 9.060681 2.503737 10.444412 10.427692 27 C 8.064148 7.478002 2.472177 9.355017 8.845356 28 C 10.270699 10.044786 3.769000 11.622410 11.422488 29 C 9.377973 8.637881 3.748474 10.650251 9.992455 30 C 10.408280 9.860953 4.259105 11.721408 11.230587 31 C 11.749460 11.073403 5.686460 13.046647 12.431123 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454788 3.602468 5.440110 5.705745 34 H 2.947728 4.203390 4.621982 4.235532 5.205814 35 H 4.576341 3.790136 4.033837 5.595137 4.953741 36 H 3.408778 2.926060 5.315650 4.184051 3.783261 37 H 4.576537 4.561199 4.306007 5.529208 5.512102 38 H 3.955208 2.860595 4.879348 5.003841 4.168835 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338359 4.694714 7.039715 4.004208 5.209358 43 H 7.534222 8.247874 2.209275 8.878390 9.507500 44 H 5.391295 4.667081 8.066021 5.860547 5.182450 45 H 9.207992 9.454519 2.733927 10.574685 10.798332 46 H 7.300202 6.520114 2.654666 8.544056 7.873881 47 H 11.200695 11.071987 4.642849 12.562484 12.449441 48 H 9.714060 8.717974 4.613319 10.928742 10.035607 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763752 8.794372 0.000000 24 C 7.858215 2.533826 9.730169 0.000000 25 C 2.084630 7.647178 5.213027 8.084696 0.000000 26 C 8.895708 3.025001 11.030072 1.398391 9.195957 27 C 8.066090 3.762968 9.672807 1.398285 7.950518 28 C 9.966187 4.404188 12.122374 2.416914 10.061405 29 C 9.230821 4.943140 10.896720 2.417045 8.932932 30 C 10.122807 5.206367 12.067117 2.792795 9.945903 31 C 11.372073 6.610484 13.330349 4.220170 11.050827 32 H 4.770404 4.224607 4.818670 5.677302 5.910398 33 H 3.242548 3.771765 6.090677 4.619539 3.878422 34 H 2.644511 4.386052 5.191174 5.900078 4.125571 35 H 6.310424 4.835703 5.722495 4.811632 6.487973 36 H 5.977260 5.788443 4.312073 6.337264 6.423218 37 H 6.866087 4.695514 5.916393 5.335332 7.509513 38 H 3.744334 5.583940 5.055369 5.570196 3.224896 39 H 4.676438 7.180688 3.364805 7.310547 4.233839 40 H 4.580506 8.491043 2.155722 9.946755 5.813584 41 H 5.645338 9.351514 2.135856 9.737065 5.297892 42 H 1.077179 6.805484 4.890337 8.200919 3.141137 43 H 7.495849 1.076215 9.760847 2.939877 8.430387 44 H 3.125130 8.496504 5.740729 8.695975 1.076922 45 H 9.011418 2.729075 11.279738 2.155586 9.531854 46 H 7.465918 4.019538 8.764759 2.137951 7.245587 47 H 10.812153 5.065277 13.112438 3.397100 10.965718 48 H 9.584004 5.880748 11.042281 3.397311 9.067813 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684655 4.935877 6.782473 6.166435 6.994931 34 H 6.905701 6.393478 8.135133 7.703986 8.492342 35 H 6.155314 4.567257 7.079535 5.745953 6.908925 36 H 7.641654 6.262148 8.679878 7.488436 8.617477 37 H 6.510025 5.477922 7.585306 6.716364 7.679753 38 H 6.878412 5.241776 7.733330 6.315593 7.492525 39 H 8.692004 6.902669 9.568022 7.970179 9.251657 40 H 11.115096 10.188883 12.341808 11.511533 12.528670 41 H 11.112966 9.373985 12.033264 10.441317 11.732306 42 H 9.172730 8.566314 10.323561 9.787244 10.608084 43 H 2.918229 4.306194 4.251122 5.305742 5.287654 44 H 9.810033 8.420374 10.573005 9.292830 10.339625 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310431 3.326626 0.000000 34 H 9.860051 2.569549 1.773748 0.000000 35 H 8.144487 3.051610 4.221814 4.677295 0.000000 36 H 9.885681 2.507716 4.711257 4.520810 1.771418 37 H 8.977987 2.481677 4.887658 4.824469 1.768631 38 H 8.661116 4.021567 2.530842 3.477142 3.441561 39 H 10.395786 4.260715 4.486806 4.652139 3.443780 40 H 13.880478 4.514213 6.118361 4.702369 6.481126 41 H 12.868364 5.748879 6.554732 6.208335 5.498376 42 H 11.904210 4.686792 3.636820 2.543241 6.701902 43 H 6.621750 5.159313 4.589507 5.146985 5.893665 44 H 11.355663 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838859 5.867989 6.893406 6.637281 46 H 4.588434 5.533687 4.471899 5.918515 3.687636 47 H 2.665328 8.940389 7.657957 8.959210 8.104046 48 H 2.666965 8.006615 6.670037 8.255215 5.947823 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785409 0.000000 39 H 3.030786 4.588941 2.400736 0.000000 40 H 5.012714 6.203711 5.973804 4.938234 0.000000 41 H 4.425035 6.191366 4.726532 2.496964 4.284237 42 H 6.213052 6.990954 4.555215 5.339177 4.216678 43 H 6.831245 5.669368 6.558936 8.232593 9.327579 44 H 7.099287 8.264029 3.743432 4.593959 6.582536 45 H 7.975082 6.751387 7.385577 9.197412 11.158008 46 H 5.407583 4.834068 4.361621 5.890338 9.428255 47 H 9.673622 8.510774 8.750565 10.620947 13.245279 48 H 7.710641 7.101350 6.423461 7.945966 11.846208 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.390223 7.451971 0.000000 44 H 5.497807 4.153381 9.283156 0.000000 45 H 11.556145 9.167823 2.260227 10.223811 0.000000 46 H 8.356576 8.027189 4.769051 7.688036 4.279919 47 H 13.081589 11.124412 4.703254 11.485164 2.451354 48 H 10.378814 10.227750 6.322891 9.316644 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465931951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067612678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1672. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000003480 -0.000002128 2 9 0.000000232 -0.000003825 -0.000001371 3 9 0.000000497 -0.000000409 -0.000001525 4 8 -0.000000016 0.000001504 0.000000503 5 7 -0.000000628 -0.000001996 0.000002801 6 7 0.000000414 0.000000242 -0.000001250 7 7 -0.000001004 -0.000000184 0.000003916 8 7 -0.000001056 -0.000002436 0.000004939 9 7 -0.000000211 0.000005691 0.000001773 10 6 0.000000040 -0.000000332 -0.000000258 11 6 0.000000534 -0.000000710 -0.000002081 12 6 -0.000000378 -0.000001947 0.000001297 13 6 0.000000155 -0.000000364 -0.000000637 14 6 0.000000901 0.000001006 -0.000003495 15 6 0.000000389 -0.000001084 -0.000001716 16 6 0.000000134 -0.000002112 -0.000001013 17 6 0.000000104 0.000001291 -0.000000433 18 6 0.000000194 -0.000000603 -0.000001068 19 6 0.000000398 -0.000002143 -0.000001420 20 6 0.000000250 0.000001323 -0.000000637 21 6 -0.000001287 -0.000003299 0.000003522 22 6 0.000000349 -0.000002511 -0.000001452 23 6 0.000000156 -0.000000382 -0.000001458 24 6 0.000000195 0.000000738 -0.000000401 25 6 -0.000001559 -0.000000790 0.000005132 26 6 0.000000104 0.000000083 -0.000000396 27 6 0.000000081 0.000002736 -0.000000025 28 6 -0.000000053 0.000001300 0.000000295 29 6 -0.000000096 0.000003974 0.000000661 30 6 -0.000000005 0.000003329 0.000000664 31 6 -0.000000197 0.000004583 0.000001296 32 1 0.000000601 -0.000002034 -0.000002772 33 1 -0.000000492 -0.000001720 0.000001728 34 1 -0.000000313 -0.000003512 0.000000606 35 1 0.000000818 0.000002377 -0.000002809 36 1 0.000001003 0.000001368 -0.000003671 37 1 0.000001259 0.000000773 -0.000004819 38 1 -0.000000457 0.000001506 0.000001876 39 1 0.000000082 0.000002658 0.000000103 40 1 0.000000329 -0.000003511 -0.000001906 41 1 0.000000227 0.000002673 -0.000000519 42 1 -0.000000917 -0.000004688 0.000002855 43 1 0.000000225 -0.000003504 -0.000001385 44 1 -0.000001546 0.000000323 0.000006232 45 1 0.000000146 -0.000001435 -0.000000809 46 1 0.000000127 0.000003209 0.000000013 47 1 -0.000000016 0.000000824 0.000000239 48 1 -0.000000053 0.000005502 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000032 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -5.00D-12 DEPred=-1.24D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.57762229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27818 0.00000 0.00000 0.00001 0.00001 -1.27817 D65 -2.27089 0.00000 0.00000 0.00001 0.00001 -2.27088 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88053 D67 -0.17795 0.00000 0.00000 0.00001 0.00001 -0.17794 D68 2.97346 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00003 0.00003 -3.03715 D90 0.10462 0.00000 0.00000 0.00003 0.00003 0.10464 D91 0.10998 0.00000 0.00000 0.00003 0.00003 0.11001 D92 -3.03141 0.00000 0.00000 0.00003 0.00003 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.780167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589745 2.604818 2 9 0 -3.553209 -0.922565 1.742789 3 9 0 -6.929474 -0.949138 -1.488803 4 8 0 -0.781923 0.296161 -1.225501 5 7 0 -2.162952 1.985912 0.796585 6 7 0 1.557646 -1.052120 0.242967 7 7 0 -1.952309 2.722392 -0.314909 8 7 0 -3.769989 3.465096 0.788659 9 7 0 8.637550 0.813731 -1.740334 10 6 0 -1.499927 -0.193396 -0.121946 11 6 0 -0.867511 -1.557396 0.270765 12 6 0 -1.362000 0.809635 1.042949 13 6 0 -2.968105 -0.399166 -0.485152 14 6 0 -0.773082 -2.484155 -0.937948 15 6 0 0.486261 -1.378418 0.890782 16 6 0 -3.928669 -0.756599 0.453171 17 6 0 -3.409645 -0.235989 -1.795242 18 6 0 2.649077 -0.943740 1.072462 19 6 0 -5.261913 -0.947321 0.151720 20 6 0 -4.738706 -0.418106 -2.151151 21 6 0 -3.256388 2.432423 1.429529 22 6 0 2.388543 -1.197906 2.391559 23 6 0 -5.642528 -0.770699 -1.166580 24 6 0 3.943389 -0.573156 0.490924 25 6 0 -2.940958 3.596729 -0.270642 26 6 0 5.117474 -0.564241 1.250489 27 6 0 4.009600 -0.218058 -0.859900 28 6 0 6.324766 -0.207244 0.682289 29 6 0 5.212676 0.139742 -1.438530 30 6 0 6.379291 0.147882 -0.669327 31 6 0 7.625290 0.515454 -1.260750 32 1 0 -1.527383 -1.994835 1.021253 33 1 0 -0.315918 1.101863 1.117516 34 1 0 -1.683418 0.381069 1.987334 35 1 0 -0.090134 -2.060896 -1.669895 36 1 0 -1.751068 -2.613716 -1.398580 37 1 0 -0.399901 -3.460456 -0.633879 38 1 0 -1.005499 1.237534 -1.313790 39 1 0 -2.679809 0.034298 -2.543601 40 1 0 -5.973247 -1.219405 0.915828 41 1 0 -5.075240 -0.290699 -3.168994 42 1 0 -3.627170 1.983695 2.335883 43 1 0 3.062511 -1.175403 3.230308 44 1 0 -3.059315 4.354087 -1.027056 45 1 0 5.093033 -0.845699 2.293862 46 1 0 3.100940 -0.226627 -1.443251 47 1 0 7.228199 -0.204275 1.274655 48 1 0 5.256818 0.414287 -2.482556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945555 3.359666 6.046258 2.975119 0.000000 6 N 2.557851 5.327954 8.662611 3.073735 4.835182 7 N 5.860540 4.481374 6.295262 2.843515 1.349886 8 N 7.010928 4.495434 5.886818 4.798700 2.184174 9 N 9.332348 12.796933 15.668542 9.447720 11.156201 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549331 2.879529 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953260 4.165816 6.368742 2.795161 4.992178 15 C 1.744967 4.153437 7.799988 2.981805 4.283213 16 C 5.204052 1.353377 3.579548 3.718636 3.279795 17 C 6.195074 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238440 9.915076 4.311584 5.640443 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345990 4.101543 2.349503 4.125910 4.593795 21 C 5.787720 3.382630 5.783007 4.211387 1.339997 22 C 1.711771 5.983405 10.096758 5.036588 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058020 5.102000 6.627945 25 C 6.977625 4.985256 6.169042 4.057947 2.083026 26 C 4.699344 8.692037 12.360454 6.455518 7.727478 27 C 4.960115 8.029097 10.981499 4.832885 6.760312 28 C 6.069808 9.960459 13.451354 7.375508 8.767232 29 C 6.275435 9.385629 12.190980 6.000423 7.924896 30 C 6.751811 10.277097 13.379022 7.184310 8.859863 31 C 8.175440 11.663961 14.630044 8.410147 10.109627 32 H 2.791835 2.402988 6.047846 3.294280 4.037421 33 H 3.250107 3.869022 7.398555 2.521120 2.072698 34 H 3.180977 2.292463 6.432269 3.337995 2.055081 35 H 4.379215 4.993505 6.931476 2.496352 5.172693 36 H 4.822950 3.996987 5.440115 3.071902 5.113216 37 H 3.908812 4.693910 7.047903 3.822058 5.900636 38 H 5.136298 4.527641 6.317091 0.971578 2.520606 39 H 6.388346 4.477896 4.487694 2.325495 3.902919 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294219 5.180873 2.587425 4.749120 5.421273 42 H 5.646096 2.967082 5.842511 4.860726 2.124471 43 H 2.444569 6.785602 11.052644 6.066252 6.574373 44 H 7.932433 5.979885 6.581453 4.657538 3.120478 45 H 4.431104 8.664127 12.603964 6.942973 7.931531 46 H 4.882443 7.410323 10.056505 3.923946 6.133576 47 H 6.770412 10.815445 14.444071 8.406145 9.655008 48 H 7.094786 9.861912 12.302527 6.169322 8.262915 6 7 8 9 10 6 N 0.000000 7 N 5.184396 0.000000 8 N 7.006191 2.252428 0.000000 9 N 7.585507 10.854490 12.937255 0.000000 10 C 3.196768 2.956975 4.400789 10.315131 0.000000 11 C 2.477391 4.453806 5.823917 10.000648 1.553920 12 C 3.553933 2.418860 3.593681 10.379677 1.543397 13 C 4.630220 3.287088 4.147063 11.736177 1.526371 14 C 2.979527 5.374652 6.881585 10.003993 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524844 16 C 5.498288 4.074226 4.237976 12.852520 2.558660 17 C 5.430870 3.614863 4.528181 12.092966 2.539440 18 C 1.375147 6.044673 7.792483 6.845608 4.382221 19 C 6.820975 4.963670 4.701165 14.137760 3.846536 20 C 6.765931 4.582414 4.965898 13.439138 3.828558 21 C 6.060107 2.197218 1.319437 12.415070 3.519539 22 C 2.308266 6.444898 7.889258 7.756889 4.737821 23 C 7.342243 5.152159 5.027058 14.379161 4.311112 24 C 2.445947 6.802151 8.711620 5.379323 5.490857 25 C 6.489456 1.320549 1.351569 11.998622 4.057552 26 C 3.731689 7.951998 9.769127 4.820246 6.768390 27 C 2.814969 6.669904 8.763867 4.822622 5.558783 28 C 4.861302 8.836693 10.742508 3.501494 7.865928 29 C 4.196095 7.698677 9.833953 3.503585 6.848607 30 C 5.051786 8.727502 10.776712 2.586531 7.905579 31 C 6.444746 9.873986 11.947922 1.159155 9.223282 32 H 3.318410 4.921191 5.907134 10.901389 2.133739 33 H 2.985753 2.712145 4.198050 9.402921 2.148450 34 H 3.949854 3.294604 3.911755 10.982035 2.193795 35 H 2.718796 5.308816 7.079717 9.189174 2.805569 36 H 4.010094 5.448752 6.768457 10.944751 2.747875 37 H 3.225048 6.382736 7.832265 10.058253 3.485085 38 H 3.773026 2.024603 4.126104 9.661777 1.926788 39 H 5.186646 3.566815 4.905386 11.372571 2.703401 40 H 7.562743 5.763716 5.178327 14.988804 4.705344 41 H 7.497761 5.193960 5.610053 13.831177 4.698599 42 H 6.362295 3.221417 2.146823 12.977200 3.912264 43 H 3.347241 7.273911 8.612719 7.729489 5.746110 44 H 7.221937 2.096436 2.142938 12.241713 4.891882 45 H 4.092400 8.317079 9.970043 5.620681 7.051861 46 H 2.430335 5.958624 8.112947 5.641334 4.786955 47 H 5.825666 9.765952 11.604336 3.480340 8.839162 48 H 4.823142 7.873853 10.074301 3.484221 7.182992 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857122 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377663 5.854525 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868145 5.811502 20 C 4.706358 4.807469 2.431242 4.633205 6.121750 21 C 4.792507 2.524201 3.430307 5.995373 5.368442 22 C 3.902421 4.462684 6.132466 4.768221 2.429732 23 C 5.048331 5.069753 2.784765 5.167176 6.493390 24 C 4.915481 5.510354 6.982245 5.285706 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145426 6.626779 8.271414 6.570691 4.715974 27 C 5.182513 5.790602 6.990108 5.292952 4.101858 28 C 7.329469 7.762120 9.367882 7.628168 5.958462 29 C 6.539927 7.059240 8.253759 6.554748 5.483567 30 C 7.503859 7.955967 9.365202 7.626023 6.284214 31 C 8.875242 9.282508 10.661056 8.923817 7.692956 32 H 1.090878 2.809426 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194698 3.000954 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421655 2.686495 3.747832 3.732115 39 H 3.706558 3.898859 2.123256 3.543492 4.880035 40 H 5.157410 5.039520 3.415613 5.663726 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941635 2.860260 3.751084 6.231009 5.505673 43 H 4.934560 5.319888 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784913 7.210850 7.007911 45 H 6.334629 6.780293 8.538399 6.894958 4.845077 46 H 4.522986 5.212760 6.146628 4.512185 3.689293 47 H 8.269175 8.652931 10.348890 8.608947 6.854174 48 H 6.998266 7.509610 8.502982 6.866330 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402220 4.188444 6.811791 4.132505 4.810826 22 C 6.622633 7.216202 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590342 1.383466 1.382244 24 C 7.874285 7.707616 1.466548 9.219145 9.076528 25 C 4.522272 4.151362 7.325864 5.119924 4.784048 26 C 9.083249 9.060684 2.503737 10.444411 10.427694 27 C 8.064136 7.477993 2.472177 9.355007 8.845349 28 C 10.270697 10.044787 3.768999 11.622408 11.422489 29 C 9.377960 8.637872 3.748474 10.650241 9.992448 30 C 10.408272 9.860949 4.259104 11.721401 11.230583 31 C 11.749451 11.073398 5.686460 13.046639 12.431120 32 H 2.760819 3.816948 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602460 5.440109 5.705746 34 H 2.947728 4.203392 4.621971 4.235532 5.205816 35 H 4.576346 3.790138 4.033837 5.595143 4.953744 36 H 3.408784 2.926056 5.315651 4.184058 3.783259 37 H 4.576540 4.561196 4.306010 5.529211 5.512099 38 H 3.955204 2.860592 4.879352 5.003836 4.168831 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338370 4.694732 7.039701 4.004224 5.209379 43 H 7.534220 8.247876 2.209274 8.878387 9.507501 44 H 5.391285 4.667080 8.066021 5.860536 5.182448 45 H 9.207996 9.454525 2.733926 10.574687 10.798336 46 H 7.300184 6.520100 2.654665 8.544042 7.873870 47 H 11.200696 11.071991 4.642849 12.562484 12.449444 48 H 9.714043 8.717961 4.613318 10.928728 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763763 8.794371 0.000000 24 C 7.858198 2.533826 9.730167 0.000000 25 C 2.084631 7.647184 5.213024 8.084686 0.000000 26 C 8.895708 3.025002 11.030073 1.398391 9.195969 27 C 8.066047 3.762966 9.672799 1.398286 7.950476 28 C 9.966179 4.404188 12.122374 2.416914 10.061408 29 C 9.230774 4.943138 10.896712 2.417045 8.932887 30 C 10.122778 5.206366 12.067112 2.792794 9.945880 31 C 11.372040 6.610483 13.330344 4.220170 11.050799 32 H 4.770405 4.224608 4.818666 5.677302 5.910396 33 H 3.242546 3.771768 6.090678 4.619524 3.878424 34 H 2.644511 4.386049 5.191175 5.900063 4.125571 35 H 6.310428 4.835701 5.722501 4.811633 6.487975 36 H 5.977267 5.788441 4.312077 6.337266 6.423217 37 H 6.866090 4.695511 5.916393 5.335339 7.509512 38 H 3.744338 5.583951 5.055365 5.570195 3.224897 39 H 4.676452 7.180691 3.364805 7.310546 4.233846 40 H 4.580509 8.491041 2.155721 9.946750 5.813574 41 H 5.645355 9.351515 2.135856 9.737065 5.297896 42 H 1.077179 6.805475 4.890357 8.200898 3.141137 43 H 7.495845 1.076215 9.760846 2.939876 8.430393 44 H 3.125130 8.496512 5.740722 8.695967 1.076922 45 H 9.011437 2.729077 11.279741 2.155586 9.531886 46 H 7.465858 4.019536 8.764748 2.137951 7.245522 47 H 10.812156 5.065279 13.112440 3.397099 10.965734 48 H 9.583943 5.880746 11.042271 3.397311 9.067747 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684658 4.935835 6.782468 6.166393 6.994906 34 H 6.905699 6.393445 8.135125 7.703953 8.492320 35 H 6.155307 4.567271 7.079530 5.745967 6.908929 36 H 7.641648 6.262160 8.679875 7.488448 8.617481 37 H 6.510018 5.477950 7.585304 6.716391 7.679766 38 H 6.878424 5.241753 7.733337 6.315568 7.492516 39 H 8.692007 6.902661 9.568024 7.970171 9.251654 40 H 11.115095 10.188873 12.341805 11.511523 12.528663 41 H 11.112969 9.373980 12.033266 10.441312 11.732305 42 H 9.172724 8.566271 10.323547 9.787198 10.608052 43 H 2.918231 4.306192 4.251123 5.305739 5.287652 44 H 9.810048 8.420333 10.573012 9.292785 10.339605 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310404 3.326628 0.000000 34 H 9.860028 2.569548 1.773748 0.000000 35 H 8.144492 3.051610 4.221810 4.677293 0.000000 36 H 9.885686 2.507716 4.711255 4.520811 1.771418 37 H 8.978002 2.481677 4.887657 4.824467 1.768631 38 H 8.661104 4.021567 2.530846 3.477144 3.441561 39 H 10.395782 4.260710 4.486809 4.652141 3.443779 40 H 13.880470 4.514212 6.118361 4.702369 6.481133 41 H 12.868362 5.748873 6.554735 6.208337 5.498379 42 H 11.904174 4.686796 3.636817 2.543240 6.701910 43 H 6.621749 5.159314 4.589511 5.146982 5.893663 44 H 11.355638 6.844793 4.764701 5.173443 7.097977 45 H 4.571688 6.838856 5.868010 6.893417 6.637266 46 H 4.588434 5.533689 4.471838 5.918470 3.687664 47 H 2.665327 8.940388 7.657962 8.959210 8.104037 48 H 2.666965 8.006618 6.669983 8.255174 5.947844 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030778 4.588935 2.400734 0.000000 40 H 5.012723 6.203715 5.973799 4.938234 0.000000 41 H 4.425031 6.191362 4.726529 2.496964 4.284237 42 H 6.213064 6.990960 4.555221 5.339195 4.216691 43 H 6.831244 5.669365 6.558948 8.232596 9.327576 44 H 7.099283 8.264028 3.743432 4.593964 6.582523 45 H 7.975069 6.751366 7.385601 9.197419 11.158010 46 H 5.407603 4.834111 4.361579 5.890324 9.428242 47 H 9.673615 8.510765 8.750579 10.620951 13.245279 48 H 7.710660 7.101388 6.423423 7.945953 11.846195 41 42 43 44 45 41 H 0.000000 42 H 6.129718 0.000000 43 H 10.390224 7.451961 0.000000 44 H 5.497808 4.153381 9.283165 0.000000 45 H 11.556150 9.167834 2.260234 10.223847 0.000000 46 H 8.356567 8.027132 4.769047 7.687971 4.279918 47 H 13.081593 11.124408 4.703257 11.485185 2.451355 48 H 10.378807 10.227690 6.322888 9.316576 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470401199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072081926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2812 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2505 2058. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000003432 -0.000002025 2 9 0.000000182 -0.000003796 -0.000001388 3 9 0.000000288 -0.000000420 -0.000001626 4 8 -0.000000127 0.000001458 0.000000561 5 7 -0.000001019 -0.000001920 0.000002998 6 7 0.000000271 0.000000215 -0.000001243 7 7 -0.000000984 -0.000000362 0.000004007 8 7 -0.000001573 -0.000002629 0.000004904 9 7 -0.000000352 0.000005622 0.000001824 10 6 0.000000013 -0.000000398 -0.000000151 11 6 0.000000500 -0.000000730 -0.000002137 12 6 -0.000000407 -0.000002007 0.000001189 13 6 0.000000075 -0.000000446 -0.000000486 14 6 0.000000928 0.000001086 -0.000003416 15 6 0.000000483 -0.000001105 -0.000001900 16 6 0.000000273 -0.000002075 -0.000001253 17 6 0.000000202 0.000001348 -0.000000287 18 6 0.000000265 -0.000000529 -0.000001084 19 6 0.000000261 -0.000002158 -0.000001542 20 6 0.000000187 0.000001354 -0.000000760 21 6 -0.000000751 -0.000003242 0.000003401 22 6 0.000000237 -0.000002592 -0.000001428 23 6 0.000000436 -0.000000431 -0.000001026 24 6 0.000000092 0.000000746 -0.000000499 25 6 -0.000001230 -0.000000547 0.000005175 26 6 0.000000055 0.000000100 -0.000000367 27 6 0.000000061 0.000002654 0.000000146 28 6 0.000000009 0.000001344 0.000000287 29 6 -0.000000105 0.000003953 0.000000535 30 6 -0.000000201 0.000003249 0.000000777 31 6 0.000000217 0.000004734 0.000001127 32 1 0.000000680 -0.000002021 -0.000002802 33 1 -0.000000506 -0.000001725 0.000001713 34 1 -0.000000262 -0.000003434 0.000000603 35 1 0.000000800 0.000002348 -0.000002805 36 1 0.000000992 0.000001355 -0.000003698 37 1 0.000001268 0.000000754 -0.000004838 38 1 -0.000000392 0.000001515 0.000001878 39 1 0.000000088 0.000002674 0.000000022 40 1 0.000000393 -0.000003513 -0.000001924 41 1 0.000000234 0.000002688 -0.000000555 42 1 -0.000000876 -0.000004676 0.000002743 43 1 0.000000218 -0.000003515 -0.000001353 44 1 -0.000001610 0.000000378 0.000006226 45 1 0.000000158 -0.000001383 -0.000000765 46 1 0.000000133 0.000003187 -0.000000026 47 1 -0.000000003 0.000000856 0.000000264 48 1 -0.000000038 0.000005466 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000054 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.73D-11 DEPred=-6.78D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.55837769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 -0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00003 -0.00003 1.85358 D64 -1.27817 -0.00000 0.00000 -0.00003 -0.00003 -1.27820 D65 -2.27088 -0.00000 0.00000 -0.00003 -0.00003 -2.27091 D66 0.88053 -0.00000 0.00000 -0.00003 -0.00003 0.88050 D67 -0.17794 -0.00000 0.00000 -0.00003 -0.00003 -0.17797 D68 2.97347 -0.00000 0.00000 -0.00003 -0.00003 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00007 -0.00007 -3.03722 D90 0.10464 -0.00000 0.00000 -0.00007 -0.00007 0.10457 D91 0.11001 -0.00000 0.00000 -0.00008 -0.00008 0.10993 D92 -3.03138 -0.00000 0.00000 -0.00008 -0.00008 -3.03146 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.420143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589700 2.604817 2 9 0 -3.553219 -0.922618 1.742773 3 9 0 -6.929462 -0.949151 -1.488841 4 8 0 -0.781926 0.296203 -1.225472 5 7 0 -2.162988 1.985908 0.796625 6 7 0 1.557656 -1.052110 0.242960 7 7 0 -1.952326 2.722417 -0.314847 8 7 0 -3.770046 3.465070 0.788690 9 7 0 8.637584 0.813634 -1.740365 10 6 0 -1.499933 -0.193379 -0.121931 11 6 0 -0.867504 -1.557379 0.270761 12 6 0 -1.362028 0.809635 1.042981 13 6 0 -2.968106 -0.399159 -0.485151 14 6 0 -0.773069 -2.484121 -0.937964 15 6 0 0.486268 -1.378396 0.890777 16 6 0 -3.928671 -0.756627 0.453156 17 6 0 -3.409640 -0.235952 -1.795240 18 6 0 2.649085 -0.943719 1.072456 19 6 0 -5.261912 -0.947357 0.151692 20 6 0 -4.738696 -0.418075 -2.151162 21 6 0 -3.256445 2.432391 1.429551 22 6 0 2.388547 -1.197867 2.391556 23 6 0 -5.642521 -0.770705 -1.166605 24 6 0 3.943401 -0.573154 0.490914 25 6 0 -2.940987 3.596740 -0.270585 26 6 0 5.117470 -0.564148 1.250504 27 6 0 4.009634 -0.218168 -0.859938 28 6 0 6.324768 -0.207176 0.682298 29 6 0 5.212715 0.139605 -1.438574 30 6 0 6.379315 0.147834 -0.669347 31 6 0 7.625319 0.515379 -1.260777 32 1 0 -1.527369 -1.994834 1.021245 33 1 0 -0.315950 1.101873 1.117564 34 1 0 -1.683452 0.381053 1.987356 35 1 0 -0.090130 -2.060845 -1.669909 36 1 0 -1.751055 -2.613688 -1.398594 37 1 0 -0.399875 -3.460422 -0.633910 38 1 0 -1.005499 1.237578 -1.313742 39 1 0 -2.679803 0.034363 -2.543587 40 1 0 -5.973246 -1.219470 0.915790 41 1 0 -5.075226 -0.290645 -3.169003 42 1 0 -3.627245 1.983636 2.335885 43 1 0 3.062514 -1.175360 3.230305 44 1 0 -3.059336 4.354114 -1.026984 45 1 0 5.093013 -0.845510 2.293902 46 1 0 3.100988 -0.226803 -1.443309 47 1 0 7.228186 -0.204136 1.274684 48 1 0 5.256874 0.414062 -2.482622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713585 4.673655 0.000000 4 O 4.531184 4.239820 6.277935 0.000000 5 N 4.945529 3.359683 6.046255 2.975116 0.000000 6 N 2.557851 5.327969 8.662615 3.073741 4.835214 7 N 5.860503 4.481399 6.295280 2.843517 1.349886 8 N 7.010907 4.495452 5.886799 4.798690 2.184174 9 N 9.332350 12.796972 15.668554 9.447751 11.156294 10 C 3.792617 2.867908 5.649728 1.404646 2.456152 11 C 2.831935 3.127748 6.341410 2.383654 3.809160 12 C 3.549305 2.879536 6.363943 2.397084 1.444246 13 C 4.968417 2.362206 4.123375 2.410599 2.824838 14 C 3.953273 4.165799 6.368734 2.795164 4.992178 15 C 1.744968 4.153443 7.799993 2.981796 4.283219 16 C 5.204051 1.353378 3.579548 3.718636 3.279803 17 C 6.195069 3.606891 3.604398 2.740932 3.634359 18 C 2.534874 6.238457 9.915081 4.311580 5.640466 19 C 6.511875 2.334905 2.339247 4.849052 4.315474 20 C 7.345989 4.101542 2.349503 4.125909 4.593784 21 C 5.787704 3.382642 5.782983 4.211377 1.339997 22 C 1.711771 5.983416 10.096764 5.036570 5.778988 23 C 7.455132 3.585072 1.338618 4.976660 4.853899 24 C 3.973641 7.608455 11.058026 5.102007 6.627989 25 C 6.977593 4.985282 6.169052 4.057943 2.083026 26 C 4.699343 8.692047 12.360454 6.455504 7.727475 27 C 4.960118 8.029141 10.981515 4.832932 6.760430 28 C 6.069808 9.960476 13.451356 7.375505 8.767251 29 C 6.275438 9.385675 12.190996 6.000471 7.925020 30 C 6.751812 10.277131 13.379031 7.184334 8.859939 31 C 8.175442 11.663998 14.630055 8.410175 10.109714 32 H 2.791836 2.402982 6.047859 3.294280 4.037423 33 H 3.250066 3.869026 7.398553 2.521122 2.072697 34 H 3.180963 2.292467 6.432263 3.337996 2.055081 35 H 4.379228 4.993491 6.931458 2.496353 5.172692 36 H 4.822960 3.996961 5.440103 3.071913 5.113214 37 H 3.908836 4.693894 7.047900 3.822060 5.900636 38 H 5.136261 4.527650 6.317102 0.971578 2.520600 39 H 6.388339 4.477897 4.487694 2.325495 3.902902 40 H 6.928413 2.574597 2.601860 5.816535 4.980634 41 H 8.294219 5.180873 2.587424 4.749119 5.421257 42 H 5.646090 2.967081 5.842466 4.860713 2.124471 43 H 2.444567 6.785614 11.052651 6.066232 6.574366 44 H 7.932398 5.979914 6.581474 4.657535 3.120478 45 H 4.431102 8.664123 12.603959 6.942940 7.931477 46 H 4.882449 7.410381 10.056529 3.924029 6.133745 47 H 6.770409 10.815453 14.444069 8.406130 9.654998 48 H 7.094789 9.861968 12.302550 6.169393 8.263081 6 7 8 9 10 6 N 0.000000 7 N 5.184417 0.000000 8 N 7.006221 2.252428 0.000000 9 N 7.585509 10.854573 12.937368 0.000000 10 C 3.196782 2.956982 4.400783 10.315166 0.000000 11 C 2.477391 4.453811 5.823916 10.000650 1.553921 12 C 3.553967 2.418860 3.593681 10.379753 1.543397 13 C 4.630228 3.287103 4.147052 11.736203 1.526371 14 C 2.979517 5.374659 6.881575 10.003970 2.538058 15 C 1.293832 4.921070 6.448704 8.841484 2.524844 16 C 5.498298 4.074249 4.237979 12.852549 2.558660 17 C 5.430875 3.614868 4.528151 12.092983 2.539440 18 C 1.375147 6.044680 7.792509 6.845609 4.382228 19 C 6.820983 4.963694 4.701164 14.137784 3.846536 20 C 6.765934 4.582422 4.965866 13.439149 3.828558 21 C 6.060141 2.197217 1.319437 12.415179 3.519531 22 C 2.308265 6.444876 7.889260 7.756891 4.737815 23 C 7.342248 5.152177 5.027039 14.379176 4.311111 24 C 2.445947 6.802179 8.711669 5.379325 5.490873 25 C 6.489478 1.320549 1.351569 11.998718 4.057553 26 C 3.731692 7.951972 9.769126 4.820246 6.768388 27 C 2.814967 6.670017 8.763996 4.822622 5.558830 28 C 4.861305 8.836690 10.742531 3.501495 7.865934 29 C 4.196094 7.698799 9.834095 3.503586 6.848655 30 C 5.051788 8.727565 10.776801 2.586532 7.905608 31 C 6.444748 9.874061 11.948026 1.159155 9.223315 32 H 3.318408 4.921198 5.907134 10.901387 2.133739 33 H 2.985795 2.712138 4.198052 9.403010 2.148451 34 H 3.949893 3.294604 3.911756 10.982113 2.193796 35 H 2.718789 5.308819 7.079705 9.189155 2.805568 36 H 4.010087 5.448764 6.768443 10.944732 2.747876 37 H 3.225026 6.382742 7.832258 10.058203 3.485085 38 H 3.773030 2.024603 4.126095 9.661821 1.926790 39 H 5.186649 3.566810 4.905349 11.372584 2.703402 40 H 7.562750 5.763743 5.178335 14.988830 4.705343 41 H 7.497763 5.193963 5.610011 13.831182 4.698599 42 H 6.362333 3.221417 2.146823 12.977316 3.912251 43 H 3.347241 7.273884 8.612720 7.729493 5.746102 44 H 7.221955 2.096436 2.142937 12.241807 4.891887 45 H 4.092407 8.317000 9.969984 5.620680 7.051841 46 H 2.430330 5.958801 8.113128 5.641334 4.787027 47 H 5.825670 9.765917 11.604326 3.480341 8.839158 48 H 4.823139 7.874028 10.074493 3.484222 7.183056 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868247 3.845099 2.480495 0.000000 16 C 3.169419 3.064102 1.389564 3.857107 4.479933 17 C 3.532278 3.652597 1.392092 3.569410 4.868055 18 C 3.658646 4.377688 5.854530 4.257437 2.213533 19 C 4.438145 4.369269 2.442875 4.868131 5.811507 20 C 4.706363 4.807463 2.431242 4.633205 6.121753 21 C 4.792505 2.524201 3.430291 5.995363 5.368452 22 C 3.902420 4.462682 6.132464 4.768226 2.429731 23 C 5.048333 5.069749 2.784765 5.167168 6.493393 24 C 4.915482 5.510396 6.982256 5.285696 3.572124 25 C 5.581875 3.462156 4.001747 6.490157 6.151977 26 C 6.145430 6.626783 8.271413 6.570703 4.715976 27 C 5.182513 5.790702 6.990142 5.292909 4.101858 28 C 7.329473 7.762141 9.367887 7.628173 5.958464 29 C 6.539927 7.059342 8.253795 6.554706 5.483567 30 C 7.503861 7.956032 9.365223 7.626004 6.284215 31 C 8.875245 9.282580 10.661080 8.923796 7.692958 32 H 1.090878 2.809423 2.625097 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158546 2.616623 34 H 2.714772 1.085744 2.893503 4.194701 3.000972 35 H 2.150346 4.149355 3.528115 1.086882 2.712026 36 H 2.164070 4.222767 2.686955 1.088772 3.431149 37 H 2.158397 4.687332 3.998658 1.088525 2.728507 38 H 3.215817 2.421650 2.686503 3.747836 3.732103 39 H 3.706566 3.898852 2.123257 3.543504 4.880036 40 H 5.157407 5.039521 3.415613 5.663708 6.461517 41 H 5.580459 5.721823 3.413911 5.319532 6.971028 42 H 4.941629 2.860260 3.751056 6.230992 5.505686 43 H 4.934559 5.319884 7.125692 5.813693 3.485923 44 H 6.436926 4.441727 4.784925 7.210853 7.007909 45 H 6.334636 6.780256 8.538385 6.894993 4.845083 46 H 4.522984 5.212902 6.146680 4.512114 3.689292 47 H 8.269179 8.652931 10.348886 8.608963 6.854176 48 H 6.998264 7.509742 8.503030 6.866269 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609494 6.740383 0.000000 19 C 1.380141 2.779848 7.964402 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402215 4.188413 6.811823 4.132495 4.810792 22 C 6.622638 7.216198 1.368392 7.975542 8.487753 23 C 2.358199 2.380525 8.590347 1.383465 1.382244 24 C 7.874300 7.707620 1.466548 9.219158 9.076531 25 C 4.522291 4.151354 7.325875 5.119945 4.784043 26 C 9.083253 9.060677 2.503737 10.444415 10.427688 27 C 8.064170 7.478016 2.472178 9.355035 8.845366 28 C 10.270706 10.044785 3.769000 11.622416 11.422487 29 C 9.377997 8.637897 3.748475 10.650270 9.992466 30 C 10.408296 9.860961 4.259105 11.721421 11.230592 31 C 11.749479 11.073412 5.686461 13.046662 12.431130 32 H 2.760822 3.816962 4.306998 3.974939 4.781523 33 H 4.116699 4.454786 3.602487 5.440110 5.705742 34 H 2.947727 4.203386 4.622006 4.235529 5.205809 35 H 4.576329 3.790130 4.033836 5.595124 4.953732 36 H 3.408763 2.926065 5.315648 4.184036 3.783262 37 H 4.576529 4.561203 4.306000 5.529201 5.512104 38 H 3.955214 2.860599 4.879343 5.003848 4.168839 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628162 1.078836 3.401844 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338347 4.694690 7.039743 4.004192 5.209330 43 H 7.534226 8.247871 2.209275 8.878396 9.507499 44 H 5.391310 4.667080 8.066025 5.860564 5.182452 45 H 9.207987 9.454509 2.733927 10.574682 10.798324 46 H 7.300232 6.520138 2.654667 8.544081 7.873899 47 H 11.200697 11.071982 4.642849 12.562486 12.449436 48 H 9.714090 8.717997 4.613319 10.928766 10.035623 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763738 8.794375 0.000000 24 C 7.858252 2.533826 9.730174 0.000000 25 C 2.084630 7.647168 5.213033 8.084720 0.000000 26 C 8.895716 3.024999 11.030072 1.398391 9.195947 27 C 8.066172 3.762970 9.672819 1.398285 7.950597 28 C 9.966210 4.404187 12.122376 2.416915 10.061410 29 C 9.230909 4.943142 10.896733 2.417045 8.933020 30 C 10.122867 5.206368 12.067125 2.792795 9.945954 31 C 11.372141 6.610486 13.330358 4.220171 11.050887 32 H 4.770403 4.224607 4.818678 5.677301 5.910402 33 H 3.242550 3.771758 6.090676 4.619575 3.878420 34 H 2.644512 4.386062 5.191169 5.900112 4.125571 35 H 6.310418 4.835708 5.722484 4.811626 6.487970 36 H 5.977249 5.788445 4.312065 6.337259 6.423220 37 H 6.866083 4.695519 5.916390 5.335315 7.509513 38 H 3.744328 5.583921 5.055375 5.570201 3.224893 39 H 4.676417 7.180683 3.364805 7.310547 4.233826 40 H 4.580507 8.491050 2.155722 9.946764 5.813601 41 H 5.645315 9.351512 2.135856 9.737065 5.297883 42 H 1.077179 6.805499 4.890313 8.200961 3.141137 43 H 7.495854 1.076215 9.760850 2.939878 8.430374 44 H 3.125130 8.496490 5.740741 8.695994 1.076922 45 H 9.011393 2.729071 11.279733 2.155586 9.531807 46 H 7.466029 4.019543 8.764778 2.137951 7.245704 47 H 10.812158 5.065275 13.112436 3.397100 10.965702 48 H 9.584120 5.880750 11.042299 3.397311 9.067937 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711057 2.447256 2.448157 1.427377 32 H 6.800978 6.111775 8.060189 7.485671 8.364495 33 H 5.684659 4.935959 6.782492 6.166518 6.994984 34 H 6.905715 6.393542 8.135156 7.704052 8.492389 35 H 6.155324 4.567228 7.079539 5.745926 6.908914 36 H 7.641660 6.262125 8.679881 7.488413 8.617466 37 H 6.510032 5.477871 7.585304 6.716312 7.679725 38 H 6.878396 5.241822 7.733324 6.315641 7.492547 39 H 8.691997 6.902682 9.568018 7.970193 9.251663 40 H 11.115101 10.188901 12.341815 11.511553 12.528684 41 H 11.112961 9.373992 12.033260 10.441324 11.732308 42 H 9.172748 8.566396 10.323592 9.787333 10.608149 43 H 2.918226 4.306198 4.251120 5.305746 5.287656 44 H 9.810016 8.420452 10.573004 9.292918 10.339672 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143285 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310489 3.326621 0.000000 34 H 9.860103 2.569547 1.773748 0.000000 35 H 8.144475 3.051610 4.221822 4.677299 0.000000 36 H 9.885669 2.507715 4.711260 4.520807 1.771418 37 H 8.977956 2.481678 4.887661 4.824472 1.768630 38 H 8.661143 4.021567 2.530838 3.477140 3.441562 39 H 10.395793 4.260725 4.486804 4.652134 3.443779 40 H 13.880494 4.514215 6.118361 4.702367 6.481112 41 H 12.868366 5.748890 6.554729 6.208329 5.498370 42 H 11.904283 4.686788 3.636824 2.543241 6.701894 43 H 6.621753 5.159313 4.589497 5.146993 5.893670 44 H 11.355721 6.844802 4.764696 5.173444 7.097974 45 H 4.571688 6.838864 5.867960 6.893396 6.637304 46 H 4.588434 5.533682 4.472014 5.918599 3.687585 47 H 2.665328 8.940390 7.657959 8.959221 8.104057 48 H 2.666966 8.006611 6.670142 8.255296 5.947782 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923685 4.785411 0.000000 39 H 3.030801 4.588950 2.400737 0.000000 40 H 5.012695 6.203700 5.973810 4.938234 0.000000 41 H 4.425041 6.191372 4.726536 2.496964 4.284237 42 H 6.213035 6.990948 4.555209 5.339153 4.216666 43 H 6.831248 5.669374 6.558915 8.232586 9.327587 44 H 7.099292 8.264031 3.743430 4.593950 6.582558 45 H 7.975102 6.751419 7.385540 9.197399 11.158007 46 H 5.407545 4.833990 4.361701 5.890362 9.428279 47 H 9.673631 8.510784 8.750547 10.620938 13.245283 48 H 7.710607 7.101279 6.423533 7.945988 11.846232 41 42 43 44 45 41 H 0.000000 42 H 6.129665 0.000000 43 H 10.390220 7.451987 0.000000 44 H 5.497804 4.153381 9.283138 0.000000 45 H 11.556137 9.167809 2.260217 10.223755 0.000000 46 H 8.356588 8.027294 4.769057 7.688154 4.279919 47 H 13.081582 11.124427 4.703250 11.485140 2.451353 48 H 10.378825 10.227861 6.322897 9.316772 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892396 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2455919407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2057600163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3460 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3646 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000003491 -0.000002183 2 9 0.000000244 -0.000003808 -0.000001435 3 9 0.000000626 -0.000000398 -0.000001461 4 8 0.000000068 0.000001430 0.000000488 5 7 -0.000000603 -0.000001902 0.000002922 6 7 0.000000457 0.000000228 -0.000001390 7 7 -0.000000929 -0.000000261 0.000003978 8 7 -0.000000879 -0.000002411 0.000005181 9 7 -0.000000191 0.000005698 0.000001754 10 6 0.000000001 -0.000000366 -0.000000294 11 6 0.000000469 -0.000000666 -0.000002126 12 6 -0.000000401 -0.000001844 0.000001383 13 6 0.000000179 -0.000000338 -0.000000639 14 6 0.000000925 0.000000979 -0.000003530 15 6 0.000000408 -0.000001107 -0.000001574 16 6 -0.000000055 -0.000002181 -0.000000969 17 6 0.000000156 0.000001262 -0.000000388 18 6 -0.000000031 -0.000000643 -0.000001112 19 6 0.000000667 -0.000002110 -0.000001307 20 6 0.000000194 0.000001300 -0.000000607 21 6 -0.000001373 -0.000003469 0.000003470 22 6 0.000000379 -0.000002528 -0.000001283 23 6 -0.000000051 -0.000000385 -0.000001605 24 6 0.000000358 0.000000779 -0.000000355 25 6 -0.000001778 -0.000000785 0.000004970 26 6 0.000000176 0.000000071 -0.000000348 27 6 0.000000107 0.000002799 -0.000000220 28 6 -0.000000015 0.000001341 0.000000192 29 6 0.000000038 0.000003974 0.000000749 30 6 0.000000066 0.000003373 0.000000557 31 6 -0.000000482 0.000004491 0.000001465 32 1 0.000000560 -0.000002021 -0.000002764 33 1 -0.000000509 -0.000001720 0.000001735 34 1 -0.000000302 -0.000003543 0.000000545 35 1 0.000000818 0.000002382 -0.000002800 36 1 0.000001026 0.000001378 -0.000003639 37 1 0.000001261 0.000000783 -0.000004810 38 1 -0.000000507 0.000001552 0.000001830 39 1 0.000000100 0.000002661 0.000000099 40 1 0.000000294 -0.000003500 -0.000001949 41 1 0.000000221 0.000002673 -0.000000550 42 1 -0.000000875 -0.000004602 0.000002760 43 1 0.000000235 -0.000003491 -0.000001398 44 1 -0.000001519 0.000000348 0.000006179 45 1 0.000000125 -0.000001451 -0.000000826 46 1 0.000000104 0.000003203 0.000000044 47 1 -0.000000037 0.000000822 0.000000220 48 1 -0.000000063 0.000005497 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000060 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -3.55D-11 DEPred=-4.42D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.95719739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57508 0.42492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 0.00000 0.00545 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00001 0.00001 1.96348 D14 -2.24634 0.00000 0.00001 0.00001 0.00001 -2.24632 D15 -0.17692 0.00000 0.00001 0.00001 0.00001 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00000 0.00001 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00001 1.24178 D32 -2.99094 0.00000 0.00000 0.00000 0.00001 -2.99094 D33 -2.96976 0.00000 0.00000 0.00000 0.00001 -2.96976 D34 -0.81956 0.00000 0.00000 0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00001 1.23091 D36 1.18633 0.00000 0.00000 0.00000 0.00001 1.18634 D37 -2.94665 0.00000 0.00000 0.00000 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00001 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10962 0.00000 0.00000 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00001 0.00000 0.00001 1.85359 D64 -1.27820 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27091 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88050 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17797 0.00000 0.00001 0.00000 0.00001 -0.17796 D68 2.97344 0.00000 0.00001 0.00000 0.00001 2.97345 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03722 0.00000 0.00003 -0.00000 0.00003 -3.03719 D90 0.10457 0.00000 0.00003 -0.00000 0.00003 0.10460 D91 0.10993 0.00000 0.00003 -0.00000 0.00003 0.10996 D92 -3.03146 0.00000 0.00003 -0.00000 0.00003 -3.03143 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.195285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589721 2.604815 2 9 0 -3.553214 -0.922594 1.742780 3 9 0 -6.929468 -0.949145 -1.488823 4 8 0 -0.781925 0.296185 -1.225487 5 7 0 -2.162972 1.985910 0.796608 6 7 0 1.557652 -1.052115 0.242962 7 7 0 -1.952324 2.722404 -0.314875 8 7 0 -3.770019 3.465083 0.788684 9 7 0 8.637570 0.813676 -1.740348 10 6 0 -1.499930 -0.193386 -0.121939 11 6 0 -0.867507 -1.557387 0.270760 12 6 0 -1.362015 0.809634 1.042965 13 6 0 -2.968106 -0.399162 -0.485153 14 6 0 -0.773075 -2.484136 -0.937960 15 6 0 0.486265 -1.378406 0.890777 16 6 0 -3.928670 -0.756613 0.453162 17 6 0 -3.409643 -0.235969 -1.795242 18 6 0 2.649081 -0.943729 1.072458 19 6 0 -5.261912 -0.947340 0.151705 20 6 0 -4.738701 -0.418089 -2.151157 21 6 0 -3.256416 2.432407 1.429547 22 6 0 2.388544 -1.197885 2.391557 23 6 0 -5.642525 -0.770702 -1.166593 24 6 0 3.943395 -0.573155 0.490918 25 6 0 -2.940978 3.596734 -0.270607 26 6 0 5.117470 -0.564183 1.250500 27 6 0 4.009621 -0.218126 -0.859923 28 6 0 6.324766 -0.207200 0.682297 29 6 0 5.212700 0.139659 -1.438556 30 6 0 6.379305 0.147855 -0.669337 31 6 0 7.625307 0.515411 -1.260763 32 1 0 -1.527376 -1.994835 1.021246 33 1 0 -0.315935 1.101868 1.117541 34 1 0 -1.683435 0.381058 1.987345 35 1 0 -0.090131 -2.060866 -1.669905 36 1 0 -1.751060 -2.613699 -1.398591 37 1 0 -0.399887 -3.460436 -0.633899 38 1 0 -1.005501 1.237558 -1.313767 39 1 0 -2.679806 0.034334 -2.543595 40 1 0 -5.973246 -1.219439 0.915808 41 1 0 -5.075234 -0.290670 -3.168999 42 1 0 -3.627203 1.983665 2.335893 43 1 0 3.062511 -1.175380 3.230306 44 1 0 -3.059334 4.354100 -1.027013 45 1 0 5.093019 -0.845582 2.293888 46 1 0 3.100970 -0.226737 -1.443287 47 1 0 7.228189 -0.204186 1.274676 48 1 0 5.256853 0.414149 -2.482595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531196 4.239820 6.277935 0.000000 5 N 4.945539 3.359673 6.046257 2.975119 0.000000 6 N 2.557852 5.327962 8.662614 3.073740 4.835200 7 N 5.860521 4.481383 6.295266 2.843516 1.349886 8 N 7.010914 4.495443 5.886813 4.798698 2.184174 9 N 9.332349 12.796954 15.668550 9.447739 11.156254 10 C 3.792624 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549315 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953267 4.165807 6.368738 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981801 4.283216 16 C 5.204050 1.353377 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238448 9.915079 4.311582 5.640455 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593790 21 C 5.787708 3.382637 5.783000 4.211384 1.339997 22 C 1.711771 5.983409 10.096760 5.036579 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608443 11.058024 5.102005 6.627970 25 C 6.977607 4.985266 6.169045 4.057947 2.083026 26 C 4.699343 8.692040 12.360453 6.455510 7.727473 27 C 4.960117 8.029122 10.981510 4.832915 6.760382 28 C 6.069808 9.960466 13.451355 7.375506 8.767240 29 C 6.275437 9.385655 12.190991 6.000453 7.924970 30 C 6.751812 10.277115 13.379028 7.184325 8.859906 31 C 8.175441 11.663981 14.630052 8.410164 10.109676 32 H 2.791836 2.402984 6.047852 3.294280 4.037421 33 H 3.250085 3.869024 7.398554 2.521121 2.072697 34 H 3.180967 2.292465 6.432266 3.337995 2.055081 35 H 4.379222 4.993498 6.931467 2.496353 5.172693 36 H 4.822955 3.996975 5.440109 3.071907 5.113215 37 H 3.908826 4.693902 7.047901 3.822059 5.900636 38 H 5.136279 4.527645 6.317095 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902912 40 H 6.928409 2.574598 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646088 2.967086 5.842498 4.860723 2.124471 43 H 2.444568 6.785606 11.052647 6.066242 6.574368 44 H 7.932414 5.979897 6.581460 4.657538 3.120478 45 H 4.431103 8.664121 12.603960 6.942953 7.931494 46 H 4.882447 7.410357 10.056521 3.923997 6.133679 47 H 6.770410 10.815447 14.444070 8.406136 9.654998 48 H 7.094788 9.861945 12.302543 6.169366 8.263015 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006209 2.252428 0.000000 9 N 7.585509 10.854542 12.937319 0.000000 10 C 3.196776 2.956977 4.400788 10.315151 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553952 2.418860 3.593681 10.379719 1.543397 13 C 4.630225 3.287092 4.147060 11.736192 1.526371 14 C 2.979521 5.374655 6.881582 10.003981 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498293 4.074234 4.237979 12.852536 2.558660 17 C 5.430873 3.614862 4.528171 12.092977 2.539440 18 C 1.375147 6.044680 7.792496 6.845608 4.382225 19 C 6.820980 4.963677 4.701167 14.137774 3.846536 20 C 6.765934 4.582415 4.965888 13.439146 3.828558 21 C 6.060126 2.197218 1.319437 12.415129 3.519537 22 C 2.308266 6.444887 7.889256 7.756890 4.737817 23 C 7.342246 5.152163 5.027053 14.379171 4.311112 24 C 2.445947 6.802170 8.711647 5.379324 5.490866 25 C 6.489470 1.320549 1.351569 11.998681 4.057553 26 C 3.731691 7.951984 9.769121 4.820246 6.768388 27 C 2.814968 6.669976 8.763944 4.822622 5.558811 28 C 4.861304 8.836693 10.742516 3.501495 7.865930 29 C 4.196094 7.698753 9.834037 3.503586 6.848635 30 C 5.051787 8.727542 10.776762 2.586532 7.905595 31 C 6.444747 9.874033 11.947981 1.159155 9.223301 32 H 3.318409 4.921193 5.907134 10.901388 2.133739 33 H 2.985776 2.712143 4.198050 9.402969 2.148451 34 H 3.949873 3.294604 3.911755 10.982076 2.193795 35 H 2.718792 5.308817 7.079714 9.189164 2.805568 36 H 4.010090 5.448756 6.768453 10.944741 2.747876 37 H 3.225035 6.382738 7.832263 10.058225 3.485085 38 H 3.773031 2.024604 4.126102 9.661805 1.926789 39 H 5.186648 3.566811 4.905373 11.372581 2.703402 40 H 7.562747 5.763725 5.178332 14.988818 4.705343 41 H 7.497763 5.193958 5.610038 13.831183 4.698599 42 H 6.362314 3.221417 2.146823 12.977260 3.912261 43 H 3.347241 7.273899 8.612716 7.729491 5.746106 44 H 7.221950 2.096436 2.142938 12.241773 4.891884 45 H 4.092404 8.317032 9.970000 5.620680 7.051848 46 H 2.430332 5.958734 8.113058 5.641334 4.786998 47 H 5.825669 9.765932 11.604323 3.480340 8.839159 48 H 4.823140 7.873962 10.074417 3.484222 7.183030 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377676 5.854528 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868138 5.811505 20 C 4.706361 4.807467 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430303 5.995370 5.368447 22 C 3.902421 4.462682 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510376 6.982252 5.285700 3.572124 25 C 5.581875 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626777 8.271413 6.570700 4.715976 27 C 5.182513 5.790660 6.990129 5.292926 4.101858 28 C 7.329472 7.762128 9.367884 7.628172 5.958463 29 C 6.539927 7.059299 8.253781 6.554723 5.483567 30 C 7.503860 7.956002 9.365215 7.626013 6.284214 31 C 8.875244 9.282548 10.661070 8.923806 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714768 1.085744 2.893504 4.194699 3.000961 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686498 3.747834 3.732110 39 H 3.706561 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663717 6.461515 41 H 5.580455 5.721827 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751076 6.231004 5.505679 43 H 4.934560 5.319885 7.125692 5.813691 3.485923 44 H 6.436924 4.441727 4.784917 7.210852 7.007911 45 H 6.334633 6.780266 8.538389 6.894980 4.845081 46 H 4.522985 5.212844 6.146660 4.512142 3.689292 47 H 8.269178 8.652926 10.348886 8.608958 6.854175 48 H 6.998265 7.509687 8.503011 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188434 6.811806 4.132504 4.810815 22 C 6.622635 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707619 1.466548 9.219152 9.076531 25 C 4.522280 4.151358 7.325871 5.119931 4.784045 26 C 9.083250 9.060680 2.503737 10.444412 10.427691 27 C 8.064156 7.478008 2.472178 9.355024 8.845361 28 C 10.270701 10.044787 3.769000 11.622411 11.422489 29 C 9.377982 8.637889 3.748475 10.650259 9.992461 30 C 10.408286 9.860957 4.259105 11.721412 11.230590 31 C 11.749467 11.073408 5.686461 13.046652 12.431127 32 H 2.760820 3.816955 4.306999 3.974935 4.781514 33 H 4.116699 4.454788 3.602474 5.440109 5.705745 34 H 2.947727 4.203389 4.621988 4.235531 5.205813 35 H 4.576338 3.790134 4.033836 5.595134 4.953738 36 H 3.408774 2.926060 5.315649 4.184047 3.783260 37 H 4.576535 4.561199 4.306004 5.529206 5.512101 38 H 3.955208 2.860594 4.879350 5.003841 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694719 7.039720 4.004216 5.209364 43 H 7.534222 8.247873 2.209275 8.878390 9.507500 44 H 5.391294 4.667079 8.066026 5.860546 5.182448 45 H 9.207989 9.454516 2.733927 10.574682 10.798328 46 H 7.300213 6.520125 2.654666 8.544066 7.873890 47 H 11.200695 11.071986 4.642849 12.562483 12.449440 48 H 9.714071 8.717984 4.613319 10.928752 10.035615 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763755 8.794372 0.000000 24 C 7.858225 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213026 8.084708 0.000000 26 C 8.895706 3.025000 11.030072 1.398391 9.195955 27 C 8.066119 3.762969 9.672812 1.398286 7.950552 28 C 9.966190 4.404187 12.122375 2.416914 10.061409 29 C 9.230852 4.943141 10.896726 2.417045 8.932970 30 C 10.122826 5.206367 12.067121 2.792795 9.945925 31 C 11.372095 6.610485 13.330353 4.220170 11.050853 32 H 4.770405 4.224608 4.818671 5.677302 5.910398 33 H 3.242547 3.771762 6.090677 4.619551 3.878423 34 H 2.644511 4.386053 5.191172 5.900087 4.125571 35 H 6.310425 4.835705 5.722493 4.811629 6.487974 36 H 5.977261 5.788443 4.312071 6.337262 6.423219 37 H 6.866088 4.695516 5.916392 5.335326 7.509513 38 H 3.744336 5.583937 5.055369 5.570202 3.224897 39 H 4.676440 7.180687 3.364805 7.310548 4.233838 40 H 4.580511 8.491045 2.155722 9.946758 5.813584 41 H 5.645341 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805481 4.890344 8.200928 3.141137 43 H 7.495845 1.076215 9.760847 2.939877 8.430383 44 H 3.125130 8.496501 5.740727 8.695986 1.076922 45 H 9.011401 2.729073 11.279735 2.155586 9.531837 46 H 7.465961 4.019540 8.764768 2.137951 7.245636 47 H 10.812148 5.065276 13.112437 3.397100 10.965713 48 H 9.584048 5.880749 11.042290 3.397311 9.067865 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684654 4.935907 6.782477 6.166464 6.994949 34 H 6.905703 6.393499 8.135138 7.704008 8.492356 35 H 6.155318 4.567245 7.079537 5.745942 6.908921 36 H 7.641656 6.262139 8.679879 7.488427 8.617473 37 H 6.510028 5.477903 7.585306 6.716345 7.679744 38 H 6.878410 5.241798 7.733332 6.315615 7.492537 39 H 8.692002 6.902675 9.568022 7.970186 9.251661 40 H 11.115097 10.188890 12.341809 11.511541 12.528675 41 H 11.112965 9.373989 12.033264 10.441322 11.732309 42 H 9.172727 8.566341 10.323563 9.787273 10.608101 43 H 2.918227 4.306196 4.251121 5.305743 5.287654 44 H 9.810031 8.420409 10.573009 9.292870 10.339649 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310450 3.326625 0.000000 34 H 9.860067 2.569547 1.773748 0.000000 35 H 8.144482 3.051610 4.221816 4.677295 0.000000 36 H 9.885677 2.507716 4.711258 4.520808 1.771418 37 H 8.977976 2.481677 4.887659 4.824468 1.768631 38 H 8.661129 4.021567 2.530843 3.477143 3.441561 39 H 10.395791 4.260717 4.486806 4.652138 3.443779 40 H 13.880483 4.514213 6.118361 4.702368 6.481123 41 H 12.868367 5.748881 6.554732 6.208333 5.498375 42 H 11.904230 4.686794 3.636818 2.543240 6.701905 43 H 6.621751 5.159313 4.589503 5.146985 5.893667 44 H 11.355691 6.844796 4.764699 5.173443 7.097976 45 H 4.571688 6.838861 5.867975 6.893398 6.637290 46 H 4.588434 5.533685 4.471942 5.918545 3.687616 47 H 2.665328 8.940390 7.657955 8.959210 8.104050 48 H 2.666965 8.006614 6.670075 8.255244 5.947807 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030789 4.588942 2.400734 0.000000 40 H 5.012709 6.203708 5.973803 4.938234 0.000000 41 H 4.425035 6.191367 4.726530 2.496964 4.284237 42 H 6.213054 6.990957 4.555218 5.339181 4.216686 43 H 6.831246 5.669370 6.558932 8.232591 9.327580 44 H 7.099287 8.264029 3.743433 4.593957 6.582536 45 H 7.975090 6.751401 7.385567 9.197407 11.158006 46 H 5.407567 4.834037 4.361656 5.890349 9.428265 47 H 9.673626 8.510780 8.750562 10.620945 13.245279 48 H 7.710628 7.101324 6.423492 7.945977 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129701 0.000000 43 H 10.390222 7.451968 0.000000 44 H 5.497804 4.153381 9.283152 0.000000 45 H 11.556142 9.167807 2.260223 10.223793 0.000000 46 H 8.356582 8.027228 4.769053 7.688088 4.279919 47 H 13.081588 11.124407 4.703252 11.485159 2.451354 48 H 10.378821 10.227789 6.322893 9.316700 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461700023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063380801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2778 2552. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000003423 -0.000002082 2 9 0.000000242 -0.000003836 -0.000001229 3 9 0.000000457 -0.000000408 -0.000001542 4 8 -0.000000052 0.000001468 0.000000536 5 7 -0.000000610 -0.000001984 0.000002774 6 7 0.000000393 0.000000250 -0.000001274 7 7 -0.000001095 -0.000000113 0.000003869 8 7 -0.000001340 -0.000002488 0.000004820 9 7 -0.000000239 0.000005661 0.000001774 10 6 0.000000075 -0.000000371 -0.000000183 11 6 0.000000542 -0.000000711 -0.000002167 12 6 -0.000000352 -0.000002071 0.000001255 13 6 0.000000238 -0.000000342 -0.000000653 14 6 0.000000934 0.000001072 -0.000003460 15 6 0.000000365 -0.000001126 -0.000001766 16 6 0.000000121 -0.000002095 -0.000001133 17 6 0.000000043 0.000001315 -0.000000465 18 6 0.000000281 -0.000000553 -0.000001062 19 6 0.000000226 -0.000002168 -0.000001519 20 6 0.000000230 0.000001326 -0.000000618 21 6 -0.000001225 -0.000003173 0.000003554 22 6 0.000000305 -0.000002557 -0.000001460 23 6 0.000000309 -0.000000387 -0.000001358 24 6 0.000000188 0.000000747 -0.000000434 25 6 -0.000001274 -0.000000799 0.000005220 26 6 -0.000000031 0.000000085 -0.000000414 27 6 0.000000025 0.000002658 0.000000157 28 6 -0.000000039 0.000001301 0.000000379 29 6 -0.000000162 0.000003960 0.000000546 30 6 -0.000000071 0.000003302 0.000000716 31 6 0.000000022 0.000004662 0.000001214 32 1 0.000000610 -0.000002042 -0.000002754 33 1 -0.000000492 -0.000001718 0.000001717 34 1 -0.000000295 -0.000003484 0.000000631 35 1 0.000000798 0.000002355 -0.000002795 36 1 0.000000988 0.000001357 -0.000003688 37 1 0.000001265 0.000000759 -0.000004823 38 1 -0.000000451 0.000001523 0.000001894 39 1 0.000000078 0.000002664 0.000000089 40 1 0.000000356 -0.000003517 -0.000001898 41 1 0.000000248 0.000002677 -0.000000500 42 1 -0.000000918 -0.000004732 0.000002868 43 1 0.000000204 -0.000003509 -0.000001394 44 1 -0.000001578 0.000000323 0.000006260 45 1 0.000000163 -0.000001401 -0.000000810 46 1 0.000000140 0.000003204 -0.000000013 47 1 0.000000012 0.000000845 0.000000248 48 1 -0.000000034 0.000005493 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000041 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -2.73D-12 DEPred=-2.20D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.90947670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00545 D2 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24178 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 -0.00000 0.00000 -0.00002 -0.00002 1.85358 D64 -1.27818 -0.00000 0.00000 -0.00002 -0.00002 -1.27820 D65 -2.27089 -0.00000 0.00000 -0.00002 -0.00002 -2.27091 D66 0.88052 -0.00000 0.00000 -0.00002 -0.00002 0.88050 D67 -0.17796 -0.00000 0.00000 -0.00002 -0.00002 -0.17797 D68 2.97345 -0.00000 0.00000 -0.00002 -0.00002 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 -0.00000 0.00000 -0.00002 -0.00002 -3.03722 D90 0.10460 -0.00000 0.00000 -0.00002 -0.00002 0.10457 D91 0.10996 -0.00000 0.00000 -0.00003 -0.00003 0.10993 D92 -3.03143 -0.00000 0.00000 -0.00003 -0.00003 -3.03146 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.060105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589693 2.604818 2 9 0 -3.553220 -0.922619 1.742772 3 9 0 -6.929460 -0.949154 -1.488846 4 8 0 -0.781925 0.296207 -1.225470 5 7 0 -2.162991 1.985908 0.796627 6 7 0 1.557657 -1.052109 0.242961 7 7 0 -1.952332 2.722416 -0.314846 8 7 0 -3.770050 3.465069 0.788695 9 7 0 8.637586 0.813625 -1.740368 10 6 0 -1.499933 -0.193377 -0.121930 11 6 0 -0.867503 -1.557377 0.270762 12 6 0 -1.362031 0.809636 1.042983 13 6 0 -2.968106 -0.399158 -0.485152 14 6 0 -0.773068 -2.484119 -0.937964 15 6 0 0.486269 -1.378393 0.890778 16 6 0 -3.928671 -0.756627 0.453154 17 6 0 -3.409638 -0.235952 -1.795242 18 6 0 2.649086 -0.943717 1.072456 19 6 0 -5.261912 -0.947359 0.151689 20 6 0 -4.738694 -0.418076 -2.151164 21 6 0 -3.256448 2.432391 1.429555 22 6 0 2.388548 -1.197861 2.391557 23 6 0 -5.642519 -0.770707 -1.166608 24 6 0 3.943402 -0.573154 0.490913 25 6 0 -2.940994 3.596739 -0.270582 26 6 0 5.117471 -0.564150 1.250503 27 6 0 4.009635 -0.218168 -0.859938 28 6 0 6.324769 -0.207180 0.682297 29 6 0 5.212716 0.139603 -1.438575 30 6 0 6.379316 0.147830 -0.669349 31 6 0 7.625321 0.515373 -1.260779 32 1 0 -1.527368 -1.994833 1.021246 33 1 0 -0.315952 1.101875 1.117568 34 1 0 -1.683455 0.381051 1.987357 35 1 0 -0.090128 -2.060842 -1.669908 36 1 0 -1.751054 -2.613686 -1.398593 37 1 0 -0.399873 -3.460419 -0.633909 38 1 0 -1.005501 1.237581 -1.313741 39 1 0 -2.679801 0.034365 -2.543588 40 1 0 -5.973247 -1.219472 0.915786 41 1 0 -5.075223 -0.290646 -3.169006 42 1 0 -3.627246 1.983636 2.335890 43 1 0 3.062514 -1.175353 3.230306 44 1 0 -3.059344 4.354112 -1.026982 45 1 0 5.093014 -0.845512 2.293901 46 1 0 3.100988 -0.226803 -1.443309 47 1 0 7.228188 -0.204141 1.274682 48 1 0 5.256875 0.414059 -2.482624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713585 4.673655 0.000000 4 O 4.531182 4.239821 6.277936 0.000000 5 N 4.945525 3.359682 6.046255 2.975116 0.000000 6 N 2.557851 5.327970 8.662615 3.073741 4.835217 7 N 5.860501 4.481397 6.295276 2.843516 1.349886 8 N 7.010904 4.495452 5.886802 4.798692 2.184174 9 N 9.332350 12.796975 15.668553 9.447752 11.156301 10 C 3.792615 2.867908 5.649728 1.404646 2.456152 11 C 2.831935 3.127748 6.341410 2.383654 3.809160 12 C 3.549302 2.879536 6.363943 2.397084 1.444246 13 C 4.968417 2.362206 4.123375 2.410600 2.824838 14 C 3.953274 4.165798 6.368732 2.795165 4.992178 15 C 1.744968 4.153444 7.799993 2.981795 4.283219 16 C 5.204052 1.353378 3.579548 3.718636 3.279802 17 C 6.195068 3.606892 3.604397 2.740932 3.634360 18 C 2.534874 6.238459 9.915081 4.311579 5.640468 19 C 6.511876 2.334905 2.339247 4.849052 4.315473 20 C 7.345989 4.101542 2.349503 4.125910 4.593785 21 C 5.787701 3.382643 5.782986 4.211379 1.339997 22 C 1.711771 5.983418 10.096764 5.036568 5.778988 23 C 7.455133 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608457 11.058026 5.102006 6.627994 25 C 6.977590 4.985280 6.169049 4.057943 2.083026 26 C 4.699343 8.692050 12.360453 6.455504 7.727480 27 C 4.960117 8.029142 10.981514 4.832932 6.760435 28 C 6.069807 9.960479 13.451356 7.375505 8.767256 29 C 6.275438 9.385677 12.190995 6.000472 7.925026 30 C 6.751812 10.277133 13.379031 7.184334 8.859946 31 C 8.175442 11.664001 14.630054 8.410176 10.109721 32 H 2.791837 2.402981 6.047859 3.294280 4.037421 33 H 3.250062 3.869026 7.398553 2.521123 2.072697 34 H 3.180961 2.292466 6.432262 3.337996 2.055081 35 H 4.379228 4.993490 6.931456 2.496354 5.172692 36 H 4.822961 3.996960 5.440101 3.071914 5.113214 37 H 3.908838 4.693894 7.047898 3.822060 5.900636 38 H 5.136259 4.527649 6.317100 0.971578 2.520601 39 H 6.388337 4.477897 4.487693 2.325495 3.902903 40 H 6.928415 2.574598 2.601859 5.816535 4.980633 41 H 8.294218 5.180873 2.587424 4.749120 5.421258 42 H 5.646087 2.967085 5.842472 4.860716 2.124471 43 H 2.444568 6.785615 11.052652 6.066230 6.574365 44 H 7.932395 5.979912 6.581470 4.657535 3.120478 45 H 4.431102 8.664125 12.603960 6.942939 7.931481 46 H 4.882448 7.410382 10.056527 3.924029 6.133749 47 H 6.770410 10.815456 14.444069 8.406130 9.655005 48 H 7.094789 9.861970 12.302548 6.169394 8.263087 6 7 8 9 10 6 N 0.000000 7 N 5.184420 0.000000 8 N 7.006224 2.252428 0.000000 9 N 7.585509 10.854583 12.937377 0.000000 10 C 3.196783 2.956980 4.400784 10.315168 0.000000 11 C 2.477391 4.453809 5.823916 10.000650 1.553921 12 C 3.553970 2.418860 3.593681 10.379758 1.543397 13 C 4.630229 3.287100 4.147054 11.736204 1.526371 14 C 2.979515 5.374658 6.881576 10.003968 2.538058 15 C 1.293832 4.921071 6.448705 8.841484 2.524843 16 C 5.498299 4.074246 4.237979 12.852550 2.558660 17 C 5.430874 3.614865 4.528154 12.092982 2.539441 18 C 1.375147 6.044683 7.792510 6.845609 4.382228 19 C 6.820984 4.963690 4.701165 14.137785 3.846536 20 C 6.765934 4.582419 4.965869 13.439148 3.828558 21 C 6.060145 2.197218 1.319437 12.415186 3.519533 22 C 2.308266 6.444876 7.889259 7.756891 4.737814 23 C 7.342248 5.152173 5.027042 14.379176 4.311112 24 C 2.445947 6.802184 8.711673 5.379325 5.490874 25 C 6.489481 1.320549 1.351569 11.998729 4.057553 26 C 3.731692 7.951978 9.769130 4.820247 6.768388 27 C 2.814967 6.670023 8.764001 4.822622 5.558831 28 C 4.861305 8.836698 10.742537 3.501495 7.865935 29 C 4.196094 7.698806 9.834101 3.503586 6.848656 30 C 5.051788 8.727573 10.776808 2.586532 7.905609 31 C 6.444748 9.874071 11.948034 1.159155 9.223316 32 H 3.318408 4.921196 5.907134 10.901387 2.133739 33 H 2.985799 2.712140 4.198051 9.403017 2.148451 34 H 3.949895 3.294604 3.911756 10.982119 2.193795 35 H 2.718787 5.308818 7.079706 9.189152 2.805568 36 H 4.010086 5.448762 6.768444 10.944730 2.747876 37 H 3.225024 6.382741 7.832259 10.058199 3.485085 38 H 3.773033 2.024603 4.126096 9.661826 1.926789 39 H 5.186648 3.566808 4.905352 11.372583 2.703402 40 H 7.562751 5.763739 5.178335 14.988831 4.705344 41 H 7.497762 5.193960 5.610015 13.831180 4.698599 42 H 6.362336 3.221418 2.146823 12.977323 3.912254 43 H 3.347241 7.273884 8.612718 7.729493 5.746102 44 H 7.221958 2.096436 2.142937 12.241819 4.891885 45 H 4.092407 8.317005 9.969988 5.620680 7.051842 46 H 2.430330 5.958806 8.113132 5.641334 4.787027 47 H 5.825670 9.765925 11.604332 3.480341 8.839159 48 H 4.823139 7.874036 10.074500 3.484222 7.183057 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525046 0.000000 14 C 1.526036 3.888424 3.061093 0.000000 15 C 1.499717 2.868248 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857106 4.479933 17 C 3.532278 3.652597 1.392092 3.569409 4.868055 18 C 3.658646 4.377690 5.854531 4.257436 2.213533 19 C 4.438145 4.369268 2.442875 4.868130 5.811508 20 C 4.706363 4.807464 2.431242 4.633204 6.121753 21 C 4.792505 2.524201 3.430294 5.995364 5.368453 22 C 3.902421 4.462682 6.132464 4.768226 2.429732 23 C 5.048333 5.069749 2.784765 5.167167 6.493394 24 C 4.915482 5.510399 6.982257 5.285694 3.572124 25 C 5.581875 3.462156 4.001745 6.490156 6.151977 26 C 6.145430 6.626786 8.271413 6.570702 4.715976 27 C 5.182512 5.790706 6.990142 5.292907 4.101857 28 C 7.329473 7.762145 9.367887 7.628171 5.958464 29 C 6.539927 7.059346 8.253795 6.554704 5.483567 30 C 7.503861 7.956036 9.365224 7.626002 6.284215 31 C 8.875244 9.282585 10.661081 8.923794 7.692958 32 H 1.090878 2.809422 2.625097 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158547 2.616624 34 H 2.714771 1.085744 2.893502 4.194700 3.000972 35 H 2.150346 4.149356 3.528115 1.086882 2.712026 36 H 2.164070 4.222767 2.686954 1.088772 3.431149 37 H 2.158397 4.687332 3.998658 1.088525 2.728507 38 H 3.215817 2.421651 2.686501 3.747837 3.732103 39 H 3.706566 3.898852 2.123257 3.543503 4.880035 40 H 5.157408 5.039521 3.415613 5.663707 6.461518 41 H 5.580459 5.721824 3.413911 5.319531 6.971028 42 H 4.941630 2.860260 3.751061 6.230994 5.505687 43 H 4.934560 5.319883 7.125692 5.813694 3.485923 44 H 6.436925 4.441727 4.784922 7.210852 7.007908 45 H 6.334635 6.780259 8.538385 6.894991 4.845082 46 H 4.522984 5.212905 6.146679 4.512113 3.689292 47 H 8.269179 8.652935 10.348887 8.608961 6.854176 48 H 6.998264 7.509746 8.503030 6.866267 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609495 6.740383 0.000000 19 C 1.380141 2.779848 7.964403 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188416 6.811825 4.132497 4.810796 22 C 6.622639 7.216198 1.368392 7.975543 8.487753 23 C 2.358199 2.380525 8.590347 1.383465 1.382244 24 C 7.874301 7.707620 1.466548 9.219159 9.076531 25 C 4.522289 4.151353 7.325878 5.119941 4.784041 26 C 9.083254 9.060677 2.503737 10.444416 10.427688 27 C 8.064171 7.478015 2.472178 9.355035 8.845365 28 C 10.270708 10.044785 3.769000 11.622417 11.422486 29 C 9.377998 8.637896 3.748475 10.650270 9.992465 30 C 10.408298 9.860961 4.259105 11.721422 11.230591 31 C 11.749480 11.073412 5.686461 13.046663 12.431129 32 H 2.760822 3.816962 4.306998 3.974940 4.781523 33 H 4.116699 4.454787 3.602490 5.440110 5.705743 34 H 2.947726 4.203385 4.622009 4.235528 5.205809 35 H 4.576328 3.790129 4.033835 5.595123 4.953731 36 H 3.408761 2.926064 5.315648 4.184034 3.783261 37 H 4.576529 4.561202 4.305998 5.529200 5.512103 38 H 3.955212 2.860597 4.879345 5.003846 4.168837 39 H 3.341528 1.079702 6.513789 3.859481 2.144234 40 H 2.146751 3.858636 8.628163 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338352 4.694696 7.039745 4.004198 5.209337 43 H 7.534227 8.247870 2.209275 8.878397 9.507499 44 H 5.391306 4.667077 8.066028 5.860560 5.182449 45 H 9.207989 9.454509 2.733927 10.574684 10.798324 46 H 7.300232 6.520137 2.654666 8.544080 7.873897 47 H 11.200699 11.071982 4.642849 12.562487 12.449436 48 H 9.714091 8.717996 4.613319 10.928766 10.035622 21 22 23 24 25 21 C 0.000000 22 C 6.780129 0.000000 23 C 4.763741 8.794375 0.000000 24 C 7.858256 2.533826 9.730174 0.000000 25 C 2.084631 7.647168 5.213030 8.084725 0.000000 26 C 8.895721 3.024999 11.030072 1.398391 9.195953 27 C 8.066176 3.762970 9.672819 1.398285 7.950603 28 C 9.966215 4.404187 12.122376 2.416915 10.061418 29 C 9.230915 4.943142 10.896732 2.417045 8.933027 30 C 10.122873 5.206367 12.067125 2.792795 9.945962 31 C 11.372148 6.610486 13.330358 4.220171 11.050896 32 H 4.770403 4.224608 4.818678 5.677301 5.910400 33 H 3.242549 3.771757 6.090676 4.619579 3.878421 34 H 2.644512 4.386063 5.191168 5.900116 4.125571 35 H 6.310419 4.835708 5.722482 4.811624 6.487970 36 H 5.977251 5.788445 4.312064 6.337257 6.423219 37 H 6.866084 4.695519 5.916389 5.335313 7.509512 38 H 3.744329 5.583921 5.055374 5.570204 3.224893 39 H 4.676421 7.180681 3.364805 7.310546 4.233826 40 H 4.580508 8.491052 2.155722 9.946766 5.813597 41 H 5.645320 9.351512 2.135856 9.737064 5.297882 42 H 1.077179 6.805498 4.890320 8.200965 3.141137 43 H 7.495852 1.076215 9.760850 2.939877 8.430373 44 H 3.125130 8.496489 5.740736 8.695999 1.076922 45 H 9.011396 2.729071 11.279734 2.155586 9.531812 46 H 7.466033 4.019542 8.764777 2.137951 7.245709 47 H 10.812164 5.065275 13.112437 3.397100 10.965710 48 H 9.584126 5.880750 11.042298 3.397311 9.067945 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711057 2.447256 2.448157 1.427377 32 H 6.800978 6.111775 8.060189 7.485671 8.364495 33 H 5.684664 4.935965 6.782497 6.166524 6.994991 34 H 6.905720 6.393546 8.135162 7.704057 8.492394 35 H 6.155322 4.567226 7.079537 5.745923 6.908912 36 H 7.641659 6.262123 8.679879 7.488411 8.617464 37 H 6.510029 5.477868 7.585300 6.716309 7.679722 38 H 6.878399 5.241825 7.733328 6.315645 7.492551 39 H 8.691996 6.902680 9.568017 7.970191 9.251661 40 H 11.115103 10.188902 12.341817 11.511554 12.528686 41 H 11.112960 9.373990 12.033259 10.441322 11.732306 42 H 9.172751 8.566400 10.323597 9.787338 10.608154 43 H 2.918225 4.306198 4.251120 5.305745 5.287655 44 H 9.810023 8.420458 10.573012 9.292926 10.339681 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310496 3.326620 0.000000 34 H 9.860108 2.569545 1.773748 0.000000 35 H 8.144472 3.051610 4.221824 4.677298 0.000000 36 H 9.885666 2.507715 4.711260 4.520805 1.771418 37 H 8.977952 2.481678 4.887662 4.824470 1.768631 38 H 8.661148 4.021567 2.530841 3.477141 3.441563 39 H 10.395792 4.260725 4.486805 4.652134 3.443778 40 H 13.880495 4.514215 6.118361 4.702366 6.481111 41 H 12.868365 5.748890 6.554730 6.208328 5.498368 42 H 11.904289 4.686789 3.636823 2.543241 6.701897 43 H 6.621752 5.159314 4.589495 5.146994 5.893670 44 H 11.355732 6.844800 4.764697 5.173443 7.097973 45 H 4.571688 6.838864 5.867963 6.893400 6.637302 46 H 4.588434 5.533682 4.472019 5.918602 3.687583 47 H 2.665328 8.940390 7.657965 8.959227 8.104055 48 H 2.666966 8.006611 6.670148 8.255301 5.947780 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923685 4.785411 0.000000 39 H 3.030801 4.588949 2.400736 0.000000 40 H 5.012693 6.203699 5.973809 4.938234 0.000000 41 H 4.425040 6.191371 4.726534 2.496964 4.284237 42 H 6.213038 6.990950 4.555211 5.339159 4.216672 43 H 6.831248 5.669375 6.558914 8.232584 9.327589 44 H 7.099290 8.264029 3.743430 4.593948 6.582554 45 H 7.975100 6.751416 7.385543 9.197398 11.158009 46 H 5.407543 4.833987 4.361704 5.890360 9.428279 47 H 9.673629 8.510781 8.750551 10.620937 13.245286 48 H 7.710605 7.101276 6.423537 7.945986 11.846233 41 42 43 44 45 41 H 0.000000 42 H 6.129672 0.000000 43 H 10.390220 7.451985 0.000000 44 H 5.497801 4.153381 9.283137 0.000000 45 H 11.556136 9.167812 2.260217 10.223761 0.000000 46 H 8.356586 8.027298 4.769057 7.688159 4.279919 47 H 13.081581 11.124432 4.703250 11.485149 2.451353 48 H 10.378823 10.227866 6.322896 9.316781 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892397 0.0624081 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2455132910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2056813660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3646 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2394 755. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000003494 -0.000002166 2 9 0.000000173 -0.000003766 -0.000001567 3 9 0.000000427 -0.000000415 -0.000001541 4 8 -0.000000003 0.000001443 0.000000527 5 7 -0.000000851 -0.000001892 0.000003111 6 7 0.000000376 0.000000221 -0.000001340 7 7 -0.000000929 -0.000000456 0.000004046 8 7 -0.000001129 -0.000002531 0.000005126 9 7 -0.000000245 0.000005690 0.000001772 10 6 -0.000000050 -0.000000396 -0.000000281 11 6 0.000000479 -0.000000695 -0.000002099 12 6 -0.000000437 -0.000001850 0.000001311 13 6 0.000000035 -0.000000408 -0.000000566 14 6 0.000000916 0.000001005 -0.000003475 15 6 0.000000449 -0.000001117 -0.000001647 16 6 0.000000184 -0.000002158 -0.000001007 17 6 0.000000267 0.000001286 -0.000000243 18 6 0.000000027 -0.000000619 -0.000001114 19 6 0.000000611 -0.000002118 -0.000001293 20 6 0.000000221 0.000001338 -0.000000733 21 6 -0.000000995 -0.000003387 0.000003335 22 6 0.000000313 -0.000002548 -0.000001343 23 6 0.000000087 -0.000000407 -0.000001391 24 6 0.000000200 0.000000761 -0.000000426 25 6 -0.000001687 -0.000000565 0.000005036 26 6 0.000000274 0.000000077 -0.000000333 27 6 0.000000169 0.000002803 -0.000000186 28 6 0.000000054 0.000001388 0.000000014 29 6 0.000000145 0.000003991 0.000000763 30 6 -0.000000044 0.000003328 0.000000635 31 6 -0.000000440 0.000004501 0.000001463 32 1 0.000000618 -0.000001999 -0.000002809 33 1 -0.000000508 -0.000001722 0.000001723 34 1 -0.000000276 -0.000003487 0.000000551 35 1 0.000000823 0.000002377 -0.000002816 36 1 0.000001020 0.000001371 -0.000003656 37 1 0.000001268 0.000000773 -0.000004822 38 1 -0.000000462 0.000001505 0.000001830 39 1 0.000000100 0.000002657 0.000000053 40 1 0.000000314 -0.000003499 -0.000001943 41 1 0.000000216 0.000002672 -0.000000580 42 1 -0.000000828 -0.000004593 0.000002690 43 1 0.000000251 -0.000003497 -0.000001342 44 1 -0.000001555 0.000000373 0.000006174 45 1 0.000000125 -0.000001453 -0.000000779 46 1 0.000000092 0.000003209 0.000000025 47 1 -0.000000076 0.000000813 0.000000223 48 1 -0.000000081 0.000005489 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000062 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.55D-11 DEPred=-8.06D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.82263625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81956 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89619 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94914 0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25176 -0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21342 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00000 0.00003 0.00003 1.85360 D64 -1.27820 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27091 0.00000 0.00000 0.00003 0.00003 -2.27088 D66 0.88050 0.00000 0.00000 0.00003 0.00003 0.88053 D67 -0.17797 0.00000 0.00000 0.00003 0.00003 -0.17794 D68 2.97344 0.00000 0.00000 0.00003 0.00003 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03722 0.00000 0.00000 0.00005 0.00005 -3.03717 D90 0.10457 0.00000 0.00000 0.00005 0.00005 0.10462 D91 0.10993 0.00000 0.00000 0.00005 0.00005 0.10999 D92 -3.03146 0.00000 0.00000 0.00006 0.00006 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.085897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589743 2.604813 2 9 0 -3.553208 -0.922568 1.742786 3 9 0 -6.929474 -0.949137 -1.488804 4 8 0 -0.781924 0.296166 -1.225503 5 7 0 -2.162955 1.985910 0.796592 6 7 0 1.557647 -1.052121 0.242963 7 7 0 -1.952320 2.722391 -0.314903 8 7 0 -3.769991 3.465095 0.788679 9 7 0 8.637557 0.813720 -1.740331 10 6 0 -1.499928 -0.193394 -0.121948 11 6 0 -0.867511 -1.557395 0.270759 12 6 0 -1.362001 0.809634 1.042950 13 6 0 -2.968106 -0.399164 -0.485154 14 6 0 -0.773081 -2.484151 -0.937956 15 6 0 0.486261 -1.378417 0.890777 16 6 0 -3.928668 -0.756600 0.453168 17 6 0 -3.409646 -0.235985 -1.795244 18 6 0 2.649077 -0.943739 1.072459 19 6 0 -5.261913 -0.947322 0.151718 20 6 0 -4.738707 -0.418102 -2.151153 21 6 0 -3.256386 2.432422 1.429544 22 6 0 2.388541 -1.197905 2.391557 23 6 0 -5.642529 -0.770697 -1.166581 24 6 0 3.943390 -0.573157 0.490922 25 6 0 -2.940968 3.596729 -0.270628 26 6 0 5.117470 -0.564216 1.250496 27 6 0 4.009608 -0.218086 -0.859908 28 6 0 6.324763 -0.207221 0.682297 29 6 0 5.212686 0.139710 -1.438538 30 6 0 6.379295 0.147876 -0.669326 31 6 0 7.625295 0.515445 -1.260749 32 1 0 -1.527383 -1.994836 1.021246 33 1 0 -0.315919 1.101863 1.117516 34 1 0 -1.683416 0.381064 1.987334 35 1 0 -0.090133 -2.060888 -1.669902 36 1 0 -1.751066 -2.613711 -1.398589 37 1 0 -0.399898 -3.460452 -0.633889 38 1 0 -1.005504 1.237538 -1.313792 39 1 0 -2.679810 0.034304 -2.543602 40 1 0 -5.973246 -1.219408 0.915826 41 1 0 -5.075242 -0.290694 -3.168995 42 1 0 -3.627161 1.983693 2.335901 43 1 0 3.062508 -1.175402 3.230306 44 1 0 -3.059331 4.354087 -1.027041 45 1 0 5.093023 -0.845650 2.293875 46 1 0 3.100953 -0.226674 -1.443266 47 1 0 7.228191 -0.204232 1.274669 48 1 0 5.256833 0.414233 -2.482569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531207 4.239819 6.277936 0.000000 5 N 4.945550 3.359663 6.046258 2.975121 0.000000 6 N 2.557852 5.327954 8.662612 3.073738 4.835186 7 N 5.860538 4.481368 6.295253 2.843516 1.349886 8 N 7.010920 4.495432 5.886824 4.798706 2.184174 9 N 9.332348 12.796935 15.668547 9.447726 11.156212 10 C 3.792631 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549326 2.879529 6.363946 2.397085 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824840 14 C 3.953261 4.165817 6.368743 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204049 1.353377 3.579548 3.718636 3.279793 17 C 6.195071 3.606891 3.604398 2.740932 3.634373 18 C 2.534874 6.238439 9.915076 4.311585 5.640443 19 C 6.511868 2.334905 2.339247 4.849051 4.315467 20 C 7.345987 4.101543 2.349503 4.125910 4.593797 21 C 5.787711 3.382629 5.783015 4.211392 1.339997 22 C 1.711771 5.983402 10.096756 5.036588 5.778989 23 C 7.455126 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058022 5.102003 6.627949 25 C 6.977621 4.985250 6.169037 4.057951 2.083026 26 C 4.699343 8.692032 12.360452 6.455515 7.727468 27 C 4.960116 8.029103 10.981505 4.832897 6.760335 28 C 6.069808 9.960456 13.451354 7.375507 8.767226 29 C 6.275436 9.385635 12.190987 6.000434 7.924918 30 C 6.751811 10.277099 13.379025 7.184315 8.859872 31 C 8.175441 11.663963 14.630049 8.410153 10.109637 32 H 2.791835 2.402987 6.047845 3.294280 4.037420 33 H 3.250103 3.869022 7.398555 2.521120 2.072698 34 H 3.180969 2.292463 6.432270 3.337995 2.055081 35 H 4.379217 4.993506 6.931477 2.496352 5.172694 36 H 4.822951 3.996989 5.440116 3.071902 5.113217 37 H 3.908815 4.693911 7.047903 3.822058 5.900636 38 H 5.136297 4.527640 6.317088 0.971578 2.520610 39 H 6.388345 4.477896 4.487694 2.325495 3.902922 40 H 6.928404 2.574599 2.601857 5.816535 4.980623 41 H 8.294217 5.180873 2.587425 4.749120 5.421275 42 H 5.646085 2.967088 5.842527 4.860732 2.124471 43 H 2.444569 6.785598 11.052642 6.066251 6.574369 44 H 7.932430 5.979879 6.581445 4.657541 3.120478 45 H 4.431103 8.664118 12.603960 6.942966 7.931508 46 H 4.882445 7.410334 10.056515 3.923967 6.133614 47 H 6.770411 10.815439 14.444070 8.406141 9.654994 48 H 7.094787 9.861921 12.302538 6.169339 8.262949 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006195 2.252427 0.000000 9 N 7.585508 10.854509 12.937269 0.000000 10 C 3.196770 2.956973 4.400792 10.315136 0.000000 11 C 2.477391 4.453805 5.823919 10.000649 1.553920 12 C 3.553935 2.418860 3.593681 10.379683 1.543397 13 C 4.630221 3.287083 4.147068 11.736182 1.526371 14 C 2.979526 5.374651 6.881589 10.003992 2.538059 15 C 1.293832 4.921074 6.448699 8.841483 2.524844 16 C 5.498289 4.074219 4.237978 12.852523 2.558660 17 C 5.430872 3.614858 4.528190 12.092972 2.539440 18 C 1.375147 6.044679 7.792482 6.845608 4.382221 19 C 6.820976 4.963661 4.701167 14.137764 3.846535 20 C 6.765933 4.582407 4.965908 13.439144 3.828558 21 C 6.060109 2.197217 1.319437 12.415078 3.519542 22 C 2.308266 6.444899 7.889252 7.756889 4.737820 23 C 7.342245 5.152151 5.027064 14.379166 4.311112 24 C 2.445947 6.802160 8.711623 5.379324 5.490859 25 C 6.489462 1.320550 1.351569 11.998642 4.057552 26 C 3.731690 7.951993 9.769114 4.820246 6.768387 27 C 2.814969 6.669934 8.763893 4.822621 5.558793 28 C 4.861303 8.836693 10.742499 3.501494 7.865926 29 C 4.196095 7.698708 9.833980 3.503585 6.848616 30 C 5.051787 8.727517 10.776722 2.586531 7.905583 31 C 6.444747 9.874004 11.947935 1.159155 9.223286 32 H 3.318410 4.921188 5.907134 10.901389 2.133738 33 H 2.985756 2.712148 4.198049 9.402927 2.148450 34 H 3.949853 3.294604 3.911754 10.982037 2.193795 35 H 2.718795 5.308816 7.079722 9.189173 2.805569 36 H 4.010093 5.448749 6.768463 10.944750 2.747876 37 H 3.225045 6.382735 7.832268 10.058248 3.485085 38 H 3.773031 2.024606 4.126110 9.661789 1.926788 39 H 5.186648 3.566813 4.905397 11.372578 2.703401 40 H 7.562743 5.763707 5.178327 14.988807 4.705344 41 H 7.497763 5.193954 5.610064 13.831184 4.698599 42 H 6.362295 3.221417 2.146823 12.977204 3.912269 43 H 3.347241 7.273913 8.612712 7.729489 5.746109 44 H 7.221944 2.096436 2.142938 12.241738 4.891882 45 H 4.092402 8.317061 9.970013 5.620680 7.051854 46 H 2.430333 5.958670 8.112990 5.641334 4.786971 47 H 5.825667 9.765944 11.604316 3.480340 8.839158 48 H 4.823142 7.873898 10.074342 3.484221 7.183005 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857122 4.479928 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377663 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807470 2.431242 4.633205 6.121750 21 C 4.792509 2.524201 3.430314 5.995377 5.368442 22 C 3.902421 4.462680 6.132464 4.768222 2.429731 23 C 5.048330 5.069753 2.784766 5.167177 6.493390 24 C 4.915482 5.510355 6.982247 5.285706 3.572124 25 C 5.581874 3.462156 4.001739 6.490158 6.151978 26 C 6.145428 6.626770 8.271412 6.570697 4.715975 27 C 5.182513 5.790618 6.990116 5.292943 4.101858 28 C 7.329471 7.762114 9.367881 7.628173 5.958463 29 C 6.539927 7.059255 8.253767 6.554741 5.483567 30 C 7.503859 7.955971 9.365206 7.626022 6.284214 31 C 8.875243 9.282514 10.661060 8.923816 7.692957 32 H 1.090878 2.809426 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714765 1.085744 2.893506 4.194697 3.000951 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421657 2.686493 3.747831 3.732118 39 H 3.706557 3.898860 2.123256 3.543491 4.880036 40 H 5.157410 5.039519 3.415613 5.663727 6.461513 41 H 5.580452 5.721832 3.413911 5.319528 6.971026 42 H 4.941638 2.860260 3.751095 6.231015 5.505671 43 H 4.934560 5.319885 7.125692 5.813689 3.485923 44 H 6.436923 4.441727 4.784910 7.210851 7.007913 45 H 6.334631 6.780274 8.538393 6.894969 4.845079 46 H 4.522986 5.212788 6.146641 4.512169 3.689293 47 H 8.269176 8.652920 10.348886 8.608954 6.854175 48 H 6.998266 7.509633 8.502994 6.866318 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402224 4.188453 6.811788 4.132511 4.810837 22 C 6.622631 7.216201 1.368392 7.975532 8.487754 23 C 2.358200 2.380525 8.590342 1.383466 1.382244 24 C 7.874286 7.707618 1.466548 9.219146 9.076530 25 C 4.522267 4.151362 7.325868 5.119918 4.784047 26 C 9.083246 9.060683 2.503737 10.444409 10.427693 27 C 8.064143 7.478001 2.472178 9.355013 8.845356 28 C 10.270695 10.044788 3.769000 11.622406 11.422490 29 C 9.377967 8.637881 3.748474 10.650247 9.992456 30 C 10.408275 9.860954 4.259105 11.721403 11.230588 31 C 11.749455 11.073403 5.686460 13.046643 12.431125 32 H 2.760818 3.816947 4.306999 3.974931 4.781506 33 H 4.116698 4.454790 3.602460 5.440109 5.705747 34 H 2.947728 4.203393 4.621968 4.235533 5.205818 35 H 4.576347 3.790138 4.033837 5.595144 4.953745 36 H 3.408786 2.926056 5.315651 4.184059 3.783259 37 H 4.576541 4.561196 4.306009 5.529212 5.512099 38 H 3.955202 2.860589 4.879357 5.003834 4.168828 39 H 3.341528 1.079702 6.513794 3.859481 2.144235 40 H 2.146752 3.858635 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338382 4.694746 7.039695 4.004237 5.209396 43 H 7.534218 8.247874 2.209275 8.878385 9.507500 44 H 5.391279 4.667078 8.066026 5.860527 5.182444 45 H 9.207989 9.454521 2.733926 10.574681 10.798333 46 H 7.300195 6.520112 2.654665 8.544052 7.873881 47 H 11.200692 11.071990 4.642849 12.562480 12.449444 48 H 9.714054 8.717973 4.613319 10.928738 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780113 0.000000 23 C 4.763771 8.794370 0.000000 24 C 7.858198 2.533826 9.730168 0.000000 25 C 2.084631 7.647183 5.213019 8.084695 0.000000 26 C 8.895693 3.025001 11.030071 1.398391 9.195961 27 C 8.066067 3.762968 9.672806 1.398286 7.950507 28 C 9.966168 4.404187 12.122374 2.416914 10.061406 29 C 9.230796 4.943139 10.896719 2.417045 8.932920 30 C 10.122784 5.206366 12.067116 2.792794 9.945896 31 C 11.372047 6.610484 13.330348 4.220170 11.050818 32 H 4.770406 4.224608 4.818665 5.677303 5.910394 33 H 3.242544 3.771765 6.090678 4.619526 3.878425 34 H 2.644510 4.386043 5.191176 5.900061 4.125570 35 H 6.310432 4.835702 5.722502 4.811633 6.487978 36 H 5.977272 5.788442 4.312078 6.337266 6.423218 37 H 6.866093 4.695513 5.916394 5.335338 7.509513 38 H 3.744343 5.583953 5.055362 5.570202 3.224902 39 H 4.676462 7.180691 3.364805 7.310549 4.233850 40 H 4.580513 8.491038 2.155721 9.946751 5.813567 41 H 5.645366 9.351514 2.135856 9.737068 5.297897 42 H 1.077179 6.805464 4.890373 8.200894 3.141137 43 H 7.495836 1.076215 9.760844 2.939877 8.430392 44 H 3.125130 8.496513 5.740714 8.695978 1.076922 45 H 9.011407 2.729075 11.279737 2.155586 9.531864 46 H 7.465894 4.019538 8.764758 2.137951 7.245571 47 H 10.812136 5.065278 13.112438 3.397100 10.965721 48 H 9.583977 5.880747 11.042281 3.397311 9.067795 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485676 8.364497 33 H 5.684647 4.935854 6.782461 6.166410 6.994911 34 H 6.905688 6.393456 8.135117 7.703964 8.492321 35 H 6.155313 4.567262 7.079535 5.745959 6.908928 36 H 7.641653 6.262153 8.679879 7.488442 8.617480 37 H 6.510026 5.477935 7.585310 6.716377 7.679763 38 H 6.878422 5.241774 7.733338 6.315589 7.492526 39 H 8.692007 6.902669 9.568025 7.970180 9.251660 40 H 11.115092 10.188879 12.341803 11.511529 12.528665 41 H 11.112969 9.373988 12.033268 10.441321 11.732310 42 H 9.172705 8.566287 10.323532 9.787214 10.608053 43 H 2.918229 4.306193 4.251121 5.305740 5.287653 44 H 9.810043 8.420368 10.573012 9.292823 10.339624 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310410 3.326629 0.000000 34 H 9.860030 2.569547 1.773748 0.000000 35 H 8.144491 3.051610 4.221810 4.677291 0.000000 36 H 9.885685 2.507716 4.711255 4.520810 1.771418 37 H 8.977998 2.481677 4.887657 4.824465 1.768631 38 H 8.661115 4.021567 2.530848 3.477145 3.441560 39 H 10.395788 4.260708 4.486809 4.652142 3.443779 40 H 13.880473 4.514211 6.118361 4.702370 6.481134 41 H 12.868368 5.748871 6.554735 6.208339 5.498379 42 H 11.904177 4.686799 3.636814 2.543239 6.701915 43 H 6.621749 5.159314 4.589508 5.146976 5.893664 44 H 11.355661 6.844791 4.764703 5.173443 7.097980 45 H 4.571688 6.838859 5.867988 6.893397 6.637277 46 H 4.588434 5.533688 4.471870 5.918491 3.687646 47 H 2.665327 8.940389 7.657948 8.959196 8.104045 48 H 2.666965 8.006617 6.670008 8.255191 5.947832 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588934 2.400731 0.000000 40 H 5.012724 6.203717 5.973797 4.938234 0.000000 41 H 4.425030 6.191362 4.726525 2.496964 4.284237 42 H 6.213073 6.990965 4.555227 5.339208 4.216703 43 H 6.831244 5.669366 6.558950 8.232595 9.327573 44 H 7.099283 8.264028 3.743435 4.593965 6.582513 45 H 7.975079 6.751384 7.385592 9.197415 11.158003 46 H 5.407590 4.834084 4.361612 5.890337 9.428251 47 H 9.673622 8.510777 8.750575 10.620951 13.245275 48 H 7.710649 7.101367 6.423452 7.945967 11.846204 41 42 43 44 45 41 H 0.000000 42 H 6.129735 0.000000 43 H 10.390223 7.451948 0.000000 44 H 5.497805 4.153381 9.283166 0.000000 45 H 11.556147 9.167801 2.260228 10.223827 0.000000 46 H 8.356578 8.027163 4.769050 7.688023 4.279918 47 H 13.081593 11.124383 4.703254 11.485175 2.451355 48 H 10.378818 10.227718 6.322890 9.316630 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468069680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069750463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003428 -0.000002039 2 9 0.000000203 -0.000003825 -0.000001229 3 9 0.000000235 -0.000000422 -0.000001652 4 8 -0.000000169 0.000001530 0.000000561 5 7 -0.000000997 -0.000002037 0.000002889 6 7 0.000000177 0.000000210 -0.000001188 7 7 -0.000001012 -0.000000185 0.000003788 8 7 -0.000001651 -0.000002663 0.000004686 9 7 -0.000000258 0.000005644 0.000001793 10 6 0.000000075 -0.000000379 -0.000000056 11 6 0.000000596 -0.000000748 -0.000002130 12 6 -0.000000365 -0.000002189 0.000001129 13 6 0.000000141 -0.000000409 -0.000000564 14 6 0.000000933 0.000001158 -0.000003396 15 6 0.000000395 -0.000001069 -0.000001977 16 6 0.000000367 -0.000001995 -0.000001263 17 6 0.000000093 0.000001356 -0.000000398 18 6 0.000000508 -0.000000506 -0.000001037 19 6 -0.000000054 -0.000002195 -0.000001684 20 6 0.000000237 0.000001359 -0.000000739 21 6 -0.000000826 -0.000003004 0.000003497 22 6 0.000000187 -0.000002570 -0.000001466 23 6 0.000000619 -0.000000419 -0.000000959 24 6 0.000000022 0.000000721 -0.000000559 25 6 -0.000001062 -0.000000628 0.000005340 26 6 0.000000052 0.000000111 -0.000000399 27 6 0.000000060 0.000002620 0.000000266 28 6 0.000000010 0.000001366 0.000000120 29 6 0.000000027 0.000003987 0.000000592 30 6 -0.000000077 0.000003279 0.000000787 31 6 -0.000000075 0.000004652 0.000001226 32 1 0.000000691 -0.000002056 -0.000002779 33 1 -0.000000486 -0.000001720 0.000001699 34 1 -0.000000264 -0.000003396 0.000000639 35 1 0.000000778 0.000002323 -0.000002788 36 1 0.000000966 0.000001339 -0.000003729 37 1 0.000001266 0.000000737 -0.000004841 38 1 -0.000000378 0.000001495 0.000001917 39 1 0.000000066 0.000002663 0.000000035 40 1 0.000000418 -0.000003517 -0.000001882 41 1 0.000000252 0.000002678 -0.000000502 42 1 -0.000000925 -0.000004774 0.000002867 43 1 0.000000213 -0.000003520 -0.000001360 44 1 -0.000001621 0.000000314 0.000006292 45 1 0.000000162 -0.000001405 -0.000000756 46 1 0.000000116 0.000003212 -0.000000040 47 1 -0.000000042 0.000000821 0.000000269 48 1 -0.000000070 0.000005483 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000051 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.73D-12 DEPred=-3.09D-11 R=-8.84D-02 Trust test=-8.84D-02 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.28327477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.57380. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87249 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12705 D13 1.96350 -0.00000 -0.00001 -0.00000 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00000 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00001 -0.00000 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96976 D34 -0.81955 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 -0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 0.00000 -0.00001 -0.93016 D53 2.21343 -0.00000 -0.00001 0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00002 0.00000 -0.00002 1.85359 D64 -1.27817 -0.00000 -0.00002 0.00000 -0.00002 -1.27819 D65 -2.27088 -0.00000 -0.00002 0.00000 -0.00002 -2.27090 D66 0.88053 -0.00000 -0.00002 0.00000 -0.00002 0.88051 D67 -0.17794 -0.00000 -0.00002 0.00000 -0.00002 -0.17796 D68 2.97347 -0.00000 -0.00002 0.00000 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 -0.00003 -0.00000 -0.00003 -3.03720 D90 0.10462 -0.00000 -0.00003 -0.00000 -0.00003 0.10459 D91 0.10999 -0.00000 -0.00003 -0.00000 -0.00003 0.10996 D92 -3.03141 -0.00000 -0.00003 -0.00000 -0.00003 -3.03144 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.648582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589716 2.604816 2 9 0 -3.553215 -0.922596 1.742779 3 9 0 -6.929466 -0.949148 -1.488827 4 8 0 -0.781925 0.296189 -1.225484 5 7 0 -2.162975 1.985910 0.796612 6 7 0 1.557653 -1.052114 0.242962 7 7 0 -1.952325 2.722407 -0.314870 8 7 0 -3.770026 3.465079 0.788685 9 7 0 8.637573 0.813668 -1.740351 10 6 0 -1.499931 -0.193384 -0.121937 11 6 0 -0.867506 -1.557384 0.270761 12 6 0 -1.362018 0.809635 1.042969 13 6 0 -2.968106 -0.399161 -0.485152 14 6 0 -0.773074 -2.484132 -0.937960 15 6 0 0.486265 -1.378403 0.890777 16 6 0 -3.928670 -0.756615 0.453161 17 6 0 -3.409642 -0.235967 -1.795242 18 6 0 2.649082 -0.943728 1.072457 19 6 0 -5.261912 -0.947343 0.151702 20 6 0 -4.738700 -0.418088 -2.151159 21 6 0 -3.256423 2.432403 1.429547 22 6 0 2.388545 -1.197882 2.391556 23 6 0 -5.642524 -0.770703 -1.166596 24 6 0 3.943397 -0.573156 0.490917 25 6 0 -2.940981 3.596735 -0.270603 26 6 0 5.117471 -0.564179 1.250500 27 6 0 4.009623 -0.218132 -0.859925 28 6 0 6.324767 -0.207198 0.682297 29 6 0 5.212703 0.139650 -1.438559 30 6 0 6.379307 0.147850 -0.669339 31 6 0 7.625310 0.515405 -1.260766 32 1 0 -1.527374 -1.994834 1.021246 33 1 0 -0.315938 1.101870 1.117545 34 1 0 -1.683438 0.381058 1.987347 35 1 0 -0.090132 -2.060861 -1.669906 36 1 0 -1.751060 -2.613697 -1.398590 37 1 0 -0.399884 -3.460433 -0.633900 38 1 0 -1.005501 1.237563 -1.313762 39 1 0 -2.679805 0.034338 -2.543593 40 1 0 -5.973246 -1.219444 0.915804 41 1 0 -5.075231 -0.290668 -3.169001 42 1 0 -3.627213 1.983659 2.335891 43 1 0 3.062513 -1.175378 3.230305 44 1 0 -3.059336 4.354102 -1.027008 45 1 0 5.093019 -0.845573 2.293889 46 1 0 3.100973 -0.226746 -1.443290 47 1 0 7.228190 -0.204181 1.274676 48 1 0 5.256857 0.414136 -2.482600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945537 3.359674 6.046257 2.975118 0.000000 6 N 2.557851 5.327964 8.662614 3.073740 4.835203 7 N 5.860518 4.481385 6.295270 2.843516 1.349886 8 N 7.010913 4.495442 5.886809 4.798696 2.184174 9 N 9.332349 12.796958 15.668551 9.447741 11.156262 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549313 2.879532 6.363945 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165806 6.368736 2.795163 4.992178 15 C 1.744968 4.153441 7.799990 2.981800 4.283217 16 C 5.204051 1.353377 3.579548 3.718636 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238451 9.915079 4.311582 5.640458 19 C 6.511873 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787707 3.382635 5.782996 4.211383 1.339997 22 C 1.711771 5.983412 10.096761 5.036578 5.778990 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608446 11.058024 5.102005 6.627975 25 C 6.977605 4.985267 6.169046 4.057946 2.083026 26 C 4.699343 8.692042 12.360453 6.455510 7.727475 27 C 4.960117 8.029126 10.981511 4.832918 6.760391 28 C 6.069808 9.960469 13.451355 7.375506 8.767244 29 C 6.275437 9.385659 12.190992 6.000456 7.924979 30 C 6.751812 10.277119 13.379029 7.184326 8.859913 31 C 8.175441 11.663985 14.630052 8.410166 10.109684 32 H 2.791836 2.402984 6.047853 3.294280 4.037421 33 H 3.250081 3.869024 7.398555 2.521121 2.072697 34 H 3.180966 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993497 6.931464 2.496352 5.172692 36 H 4.822956 3.996972 5.440107 3.071909 5.113215 37 H 3.908827 4.693902 7.047900 3.822059 5.900636 38 H 5.136276 4.527645 6.317097 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902911 40 H 6.928411 2.574598 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646089 2.967082 5.842491 4.860721 2.124471 43 H 2.444568 6.785609 11.052648 6.066240 6.574369 44 H 7.932411 5.979898 6.581462 4.657537 3.120478 45 H 4.431102 8.664122 12.603960 6.942951 7.931494 46 H 4.882447 7.410361 10.056522 3.924002 6.133690 47 H 6.770410 10.815449 14.444070 8.406135 9.655000 48 H 7.094788 9.861949 12.302544 6.169371 8.263026 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585509 10.854548 12.937330 0.000000 10 C 3.196777 2.956978 4.400786 10.315154 0.000000 11 C 2.477391 4.453808 5.823916 10.000650 1.553921 12 C 3.553955 2.418860 3.593681 10.379725 1.543397 13 C 4.630226 3.287095 4.147057 11.736195 1.526371 14 C 2.979520 5.374656 6.881580 10.003979 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498294 4.074236 4.237977 12.852539 2.558660 17 C 5.430873 3.614865 4.528167 12.092978 2.539440 18 C 1.375147 6.044681 7.792500 6.845608 4.382226 19 C 6.820980 4.963680 4.701164 14.137776 3.846536 20 C 6.765933 4.582417 4.965883 13.439146 3.828558 21 C 6.060129 2.197218 1.319437 12.415140 3.519535 22 C 2.308266 6.444887 7.889259 7.756890 4.737818 23 C 7.342246 5.152167 5.027049 14.379172 4.311112 24 C 2.445947 6.802173 8.711653 5.379324 5.490868 25 C 6.489472 1.320550 1.351569 11.998689 4.057552 26 C 3.731691 7.951984 9.769125 4.820246 6.768388 27 C 2.814968 6.669984 8.763954 4.822622 5.558815 28 C 4.861304 8.836695 10.742522 3.501494 7.865932 29 C 4.196094 7.698762 9.834048 3.503585 6.848639 30 C 5.051788 8.727547 10.776771 2.586532 7.905598 31 C 6.444748 9.874040 11.947991 1.159155 9.223303 32 H 3.318409 4.921194 5.907133 10.901388 2.133739 33 H 2.985780 2.712142 4.198051 9.402977 2.148451 34 H 3.949877 3.294604 3.911755 10.982083 2.193796 35 H 2.718791 5.308817 7.079711 9.189162 2.805568 36 H 4.010089 5.448758 6.768450 10.944739 2.747876 37 H 3.225033 6.382739 7.832261 10.058220 3.485085 38 H 3.773031 2.024604 4.126100 9.661809 1.926789 39 H 5.186648 3.566813 4.905369 11.372581 2.703402 40 H 7.562748 5.763728 5.178330 14.988821 4.705344 41 H 7.497762 5.193961 5.610034 13.831182 4.698599 42 H 6.362318 3.221417 2.146823 12.977272 3.912258 43 H 3.347241 7.273898 8.612719 7.729491 5.746106 44 H 7.221951 2.096436 2.142938 12.241782 4.891884 45 H 4.092405 8.317029 9.970001 5.620680 7.051847 46 H 2.430332 5.958746 8.113070 5.641334 4.787003 47 H 5.825669 9.765932 11.604327 3.480340 8.839159 48 H 4.823140 7.873974 10.074431 3.484222 7.183035 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857113 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377679 5.854529 4.257438 2.213533 19 C 4.438145 4.369269 2.442874 4.868137 5.811505 20 C 4.706361 4.807467 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430300 5.995368 5.368448 22 C 3.902421 4.462683 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510381 6.982253 5.285699 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626780 8.271413 6.570700 4.715976 27 C 5.182513 5.790668 6.990131 5.292923 4.101858 28 C 7.329472 7.762132 9.367885 7.628172 5.958463 29 C 6.539927 7.059307 8.253783 6.554720 5.483567 30 C 7.503860 7.956008 9.365216 7.626011 6.284215 31 C 8.875244 9.282554 10.661072 8.923804 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714769 1.085744 2.893504 4.194699 3.000963 35 H 2.150346 4.149353 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686499 3.747834 3.732109 39 H 3.706562 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580455 5.721828 3.413911 5.319529 6.971027 42 H 4.941632 2.860260 3.751071 6.231000 5.505680 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436924 4.441727 4.784918 7.210851 7.007910 45 H 6.334633 6.780266 8.538389 6.894981 4.845081 46 H 4.522985 5.212854 6.146663 4.512138 3.689292 47 H 8.269178 8.652929 10.348887 8.608958 6.854176 48 H 6.998265 7.509697 8.503015 6.866290 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188429 6.811810 4.132501 4.810811 22 C 6.622636 7.216200 1.368392 7.975539 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707619 1.466548 9.219154 9.076531 25 C 4.522280 4.151357 7.325874 5.119932 4.784045 26 C 9.083251 9.060680 2.503737 10.444413 10.427690 27 C 8.064159 7.478010 2.472178 9.355026 8.845362 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377985 8.637890 3.748475 10.650261 9.992462 30 C 10.408288 9.860958 4.259105 11.721414 11.230590 31 C 11.749469 11.073408 5.686461 13.046654 12.431128 32 H 2.760820 3.816956 4.306998 3.974936 4.781516 33 H 4.116699 4.454788 3.602478 5.440110 5.705745 34 H 2.947727 4.203389 4.621992 4.235531 5.205813 35 H 4.576336 3.790131 4.033836 5.595131 4.953735 36 H 3.408772 2.926060 5.315649 4.184045 3.783259 37 H 4.576534 4.561199 4.306002 5.529205 5.512101 38 H 3.955209 2.860595 4.879349 5.003842 4.168835 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338360 4.694713 7.039725 4.004209 5.209357 43 H 7.534224 8.247873 2.209275 8.878392 9.507500 44 H 5.391296 4.667079 8.066027 5.860548 5.182449 45 H 9.207989 9.454515 2.733927 10.574683 10.798328 46 H 7.300217 6.520127 2.654666 8.544068 7.873891 47 H 11.200696 11.071986 4.642849 12.562484 12.449440 48 H 9.714075 8.717986 4.613319 10.928754 10.035617 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858232 2.533826 9.730172 0.000000 25 C 2.084631 7.647176 5.213027 8.084712 0.000000 26 C 8.895710 3.025000 11.030072 1.398391 9.195957 27 C 8.066130 3.762969 9.672813 1.398286 7.950561 28 C 9.966197 4.404187 12.122375 2.416914 10.061412 29 C 9.230864 4.943141 10.896727 2.417045 8.932980 30 C 10.122835 5.206367 12.067121 2.792795 9.945932 31 C 11.372105 6.610485 13.330354 4.220170 11.050861 32 H 4.770403 4.224608 4.818672 5.677302 5.910398 33 H 3.242548 3.771763 6.090677 4.619557 3.878423 34 H 2.644511 4.386056 5.191173 5.900093 4.125571 35 H 6.310423 4.835706 5.722489 4.811629 6.487972 36 H 5.977258 5.788443 4.312069 6.337261 6.423219 37 H 6.866087 4.695515 5.916391 5.335323 7.509512 38 H 3.744334 5.583935 5.055370 5.570203 3.224896 39 H 4.676436 7.180686 3.364805 7.310548 4.233837 40 H 4.580508 8.491047 2.155722 9.946760 5.813586 41 H 5.645337 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805487 4.890337 8.200936 3.141137 43 H 7.495849 1.076215 9.760848 2.939877 8.430383 44 H 3.125130 8.496501 5.740729 8.695990 1.076922 45 H 9.011403 2.729072 11.279735 2.155586 9.531835 46 H 7.465973 4.019540 8.764769 2.137951 7.245648 47 H 10.812154 5.065276 13.112438 3.397100 10.965715 48 H 9.584061 5.880749 11.042291 3.397311 9.067878 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485673 8.364495 33 H 5.684657 4.935916 6.782482 6.166474 6.994956 34 H 6.905706 6.393507 8.135142 7.704016 8.492362 35 H 6.155319 4.567243 7.079537 5.745940 6.908920 36 H 7.641657 6.262137 8.679879 7.488425 8.617472 37 H 6.510027 5.477897 7.585304 6.716339 7.679739 38 H 6.878408 5.241802 7.733332 6.315620 7.492540 39 H 8.692001 6.902676 9.568021 7.970187 9.251661 40 H 11.115098 10.188892 12.341811 11.511543 12.528677 41 H 11.112964 9.373989 12.033263 10.441322 11.732308 42 H 9.172734 8.566352 10.323571 9.787285 10.608112 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810031 8.420417 10.573011 9.292880 10.339655 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310458 3.326624 0.000000 34 H 9.860074 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677295 0.000000 36 H 9.885675 2.507715 4.711258 4.520808 1.771418 37 H 8.977972 2.481678 4.887659 4.824469 1.768631 38 H 8.661133 4.021567 2.530842 3.477142 3.441561 39 H 10.395791 4.260718 4.486806 4.652138 3.443777 40 H 13.880486 4.514214 6.118361 4.702369 6.481120 41 H 12.868366 5.748882 6.554732 6.208334 5.498371 42 H 11.904242 4.686792 3.636820 2.543241 6.701902 43 H 6.621751 5.159313 4.589503 5.146988 5.893668 44 H 11.355699 6.844797 4.764699 5.173443 7.097975 45 H 4.571688 6.838861 5.867975 6.893399 6.637292 46 H 4.588434 5.533685 4.471954 5.918554 3.687612 47 H 2.665328 8.940390 7.657958 8.959214 8.104052 48 H 2.666965 8.006614 6.670087 8.255253 5.947803 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030790 4.588942 2.400735 0.000000 40 H 5.012706 6.203707 5.973804 4.938234 0.000000 41 H 4.425035 6.191366 4.726532 2.496964 4.284237 42 H 6.213049 6.990954 4.555216 5.339176 4.216680 43 H 6.831246 5.669370 6.558930 8.232590 9.327583 44 H 7.099288 8.264029 3.743432 4.593957 6.582539 45 H 7.975091 6.751401 7.385564 9.197406 11.158007 46 H 5.407564 4.834029 4.361663 5.890350 9.428267 47 H 9.673626 8.510778 8.750560 10.620943 13.245281 48 H 7.710625 7.101316 6.423499 7.945978 11.846221 41 42 43 44 45 41 H 0.000000 42 H 6.129694 0.000000 43 H 10.390222 7.451974 0.000000 44 H 5.497805 4.153381 9.283151 0.000000 45 H 11.556141 9.167811 2.260221 10.223790 0.000000 46 H 8.356583 8.027240 4.769054 7.688099 4.279919 47 H 13.081587 11.124414 4.703252 11.485160 2.451354 48 H 10.378822 10.227802 6.322894 9.316713 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460673223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062353981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003508 -0.000002063 2 9 0.000000229 -0.000003823 -0.000001250 3 9 0.000000426 -0.000000408 -0.000001547 4 8 -0.000000102 0.000001497 0.000000557 5 7 -0.000000597 -0.000001845 0.000002535 6 7 0.000000496 0.000000270 -0.000001277 7 7 -0.000001251 -0.000000183 0.000003996 8 7 -0.000001481 -0.000002290 0.000004868 9 7 -0.000000184 0.000005698 0.000001751 10 6 0.000000079 -0.000000344 -0.000000249 11 6 0.000000511 -0.000000691 -0.000002158 12 6 -0.000000374 -0.000002003 0.000001262 13 6 0.000000219 -0.000000347 -0.000000680 14 6 0.000000931 0.000001051 -0.000003455 15 6 0.000000328 -0.000001147 -0.000001747 16 6 0.000000224 -0.000002090 -0.000001104 17 6 0.000000065 0.000001296 -0.000000437 18 6 0.000000341 -0.000000591 -0.000000985 19 6 0.000000188 -0.000002161 -0.000001508 20 6 0.000000279 0.000001337 -0.000000633 21 6 -0.000001072 -0.000003304 0.000003650 22 6 0.000000303 -0.000002476 -0.000001579 23 6 0.000000313 -0.000000375 -0.000001378 24 6 0.000000136 0.000000742 -0.000000404 25 6 -0.000001051 -0.000000964 0.000005106 26 6 -0.000000067 0.000000016 -0.000000447 27 6 0.000000012 0.000002701 0.000000231 28 6 -0.000000038 0.000001273 0.000000389 29 6 -0.000000196 0.000003998 0.000000521 30 6 -0.000000046 0.000003301 0.000000737 31 6 -0.000000025 0.000004642 0.000001232 32 1 0.000000606 -0.000002029 -0.000002770 33 1 -0.000000524 -0.000001722 0.000001730 34 1 -0.000000302 -0.000003512 0.000000664 35 1 0.000000812 0.000002361 -0.000002802 36 1 0.000000990 0.000001364 -0.000003682 37 1 0.000001269 0.000000750 -0.000004818 38 1 -0.000000440 0.000001483 0.000001874 39 1 0.000000062 0.000002639 0.000000097 40 1 0.000000338 -0.000003508 -0.000001884 41 1 0.000000252 0.000002662 -0.000000491 42 1 -0.000000945 -0.000004731 0.000002935 43 1 0.000000170 -0.000003504 -0.000001413 44 1 -0.000001610 0.000000339 0.000006260 45 1 0.000000174 -0.000001441 -0.000000849 46 1 0.000000143 0.000003234 -0.000000010 47 1 0.000000014 0.000000805 0.000000237 48 1 -0.000000043 0.000005539 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000066 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -2.05D-11 DEPred=-1.65D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.05164369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33580 0.66420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00001 0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00001 0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00001 -0.00001 0.00000 -1.01574 D11 1.05764 0.00000 0.00001 -0.00001 0.00000 1.05764 D12 3.12705 0.00000 0.00001 -0.00001 0.00000 3.12706 D13 1.96348 0.00000 0.00001 -0.00001 0.00000 1.96348 D14 -2.24633 0.00000 0.00001 -0.00001 0.00000 -2.24633 D15 -0.17691 0.00000 0.00001 -0.00001 0.00000 -0.17691 D16 -0.02216 -0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 -0.00000 0.00000 0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00001 -0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 -0.00000 0.00000 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 0.00001 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 -0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00001 -0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 -0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 -0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 -0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 -0.00000 0.00001 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00002 0.00001 0.00003 -3.03717 D90 0.10459 0.00000 0.00002 0.00001 0.00003 0.10462 D91 0.10996 0.00000 0.00002 0.00001 0.00003 0.10999 D92 -3.03144 0.00000 0.00002 0.00001 0.00003 -3.03141 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.652651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589724 2.604819 2 9 0 -3.553214 -0.922583 1.742783 3 9 0 -6.929468 -0.949145 -1.488819 4 8 0 -0.781923 0.296178 -1.225490 5 7 0 -2.162967 1.985911 0.796600 6 7 0 1.557650 -1.052116 0.242965 7 7 0 -1.952317 2.722401 -0.314886 8 7 0 -3.770013 3.465084 0.788670 9 7 0 8.637563 0.813692 -1.740347 10 6 0 -1.499929 -0.193389 -0.121939 11 6 0 -0.867508 -1.557389 0.270765 12 6 0 -1.362011 0.809635 1.042962 13 6 0 -2.968105 -0.399163 -0.485152 14 6 0 -0.773077 -2.484142 -0.937952 15 6 0 0.486264 -1.378408 0.890781 16 6 0 -3.928670 -0.756608 0.453165 17 6 0 -3.409642 -0.235976 -1.795242 18 6 0 2.649080 -0.943732 1.072460 19 6 0 -5.261913 -0.947334 0.151709 20 6 0 -4.738701 -0.418096 -2.151156 21 6 0 -3.256411 2.432410 1.429537 22 6 0 2.388545 -1.197889 2.391559 23 6 0 -5.642525 -0.770702 -1.166590 24 6 0 3.943393 -0.573155 0.490920 25 6 0 -2.940971 3.596732 -0.270621 26 6 0 5.117474 -0.564212 1.250493 27 6 0 4.009612 -0.218094 -0.859913 28 6 0 6.324768 -0.207225 0.682291 29 6 0 5.212690 0.139695 -1.438546 30 6 0 6.379300 0.147863 -0.669335 31 6 0 7.625301 0.515424 -1.260761 32 1 0 -1.527378 -1.994834 1.021252 33 1 0 -0.315930 1.101868 1.117535 34 1 0 -1.683431 0.381063 1.987343 35 1 0 -0.090133 -2.060877 -1.669899 36 1 0 -1.751063 -2.613706 -1.398583 37 1 0 -0.399891 -3.460443 -0.633888 38 1 0 -1.005499 1.237551 -1.313772 39 1 0 -2.679805 0.034321 -2.543596 40 1 0 -5.973247 -1.219428 0.915813 41 1 0 -5.075233 -0.290682 -3.168999 42 1 0 -3.627200 1.983671 2.335883 43 1 0 3.062512 -1.175384 3.230308 44 1 0 -3.059326 4.354096 -1.027030 45 1 0 5.093028 -0.845639 2.293874 46 1 0 3.100956 -0.226683 -1.443270 47 1 0 7.228196 -0.204234 1.274662 48 1 0 5.256837 0.414212 -2.482579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531198 4.239820 6.277936 0.000000 5 N 4.945544 3.359670 6.046257 2.975118 0.000000 6 N 2.557851 5.327960 8.662612 3.073737 4.835195 7 N 5.860525 4.481381 6.295268 2.843516 1.349886 8 N 7.010919 4.495437 5.886810 4.798696 2.184174 9 N 9.332349 12.796948 15.668546 9.447731 11.156238 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809158 12 C 3.549320 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824839 14 C 3.953265 4.165810 6.368738 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283215 16 C 5.204052 1.353378 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238448 9.915078 4.311581 5.640452 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787713 3.382631 5.782997 4.211383 1.339997 22 C 1.711771 5.983410 10.096760 5.036581 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058022 5.102002 6.627963 25 C 6.977612 4.985263 6.169044 4.057946 2.083026 26 C 4.699343 8.692043 12.360454 6.455513 7.727481 27 C 4.960116 8.029113 10.981504 4.832901 6.760355 28 C 6.069808 9.960467 13.451355 7.375507 8.767243 29 C 6.275436 9.385646 12.190984 6.000439 7.924941 30 C 6.751811 10.277111 13.379024 7.184318 8.859893 31 C 8.175441 11.663976 14.630047 8.410157 10.109661 32 H 2.791836 2.402986 6.047851 3.294280 4.037421 33 H 3.250090 3.869023 7.398555 2.521121 2.072697 34 H 3.180970 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993500 6.931468 2.496353 5.172692 36 H 4.822954 3.996978 5.440109 3.071908 5.113215 37 H 3.908822 4.693905 7.047901 3.822059 5.900635 38 H 5.136283 4.527644 6.317095 0.971578 2.520604 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928411 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646092 2.967078 5.842494 4.860721 2.124471 43 H 2.444568 6.785608 11.052647 6.066243 6.574370 44 H 7.932418 5.979893 6.581459 4.657536 3.120478 45 H 4.431103 8.664128 12.603963 6.942962 7.931517 46 H 4.882445 7.410343 10.056512 3.923973 6.133635 47 H 6.770411 10.815451 14.444071 8.406140 9.655010 48 H 7.094787 9.861932 12.302534 6.169346 8.262974 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854523 12.937301 0.000000 10 C 3.196773 2.956977 4.400786 10.315144 0.000000 11 C 2.477391 4.453807 5.823916 10.000649 1.553920 12 C 3.553946 2.418860 3.593681 10.379707 1.543397 13 C 4.630223 3.287093 4.147057 11.736186 1.526371 14 C 2.979523 5.374655 6.881580 10.003984 2.538059 15 C 1.293832 4.921071 6.448700 8.841483 2.524843 16 C 5.498292 4.074233 4.237974 12.852531 2.558660 17 C 5.430871 3.614865 4.528169 12.092972 2.539440 18 C 1.375147 6.044677 7.792493 6.845608 4.382223 19 C 6.820978 4.963677 4.701161 14.137769 3.846536 20 C 6.765932 4.582417 4.965886 13.439141 3.828558 21 C 6.060120 2.197218 1.319437 12.415113 3.519535 22 C 2.308266 6.444890 7.889259 7.756890 4.737819 23 C 7.342245 5.152165 5.027049 14.379166 4.311112 24 C 2.445947 6.802163 8.711640 5.379324 5.490863 25 C 6.489465 1.320549 1.351569 11.998661 4.057552 26 C 3.731690 7.951993 9.769132 4.820246 6.768390 27 C 2.814969 6.669945 8.763914 4.822622 5.558800 28 C 4.861303 8.836697 10.742522 3.501495 7.865931 29 C 4.196094 7.698721 9.834005 3.503586 6.848624 30 C 5.051787 8.727527 10.776748 2.586532 7.905590 31 C 6.444747 9.874016 11.947964 1.159155 9.223294 32 H 3.318410 4.921193 5.907132 10.901388 2.133739 33 H 2.985770 2.712143 4.198051 9.402956 2.148450 34 H 3.949868 3.294604 3.911755 10.982065 2.193795 35 H 2.718793 5.308817 7.079712 9.189167 2.805569 36 H 4.010091 5.448756 6.768451 10.944744 2.747876 37 H 3.225039 6.382738 7.832261 10.058233 3.485085 38 H 3.773028 2.024603 4.126100 9.661795 1.926789 39 H 5.186646 3.566814 4.905373 11.372575 2.703401 40 H 7.562746 5.763724 5.178326 14.988814 4.705344 41 H 7.497761 5.193962 5.610038 13.831177 4.698599 42 H 6.362309 3.221417 2.146823 12.977246 3.912258 43 H 3.347241 7.273901 8.612720 7.729490 5.746107 44 H 7.221944 2.096436 2.142938 12.241752 4.891883 45 H 4.092402 8.317056 9.970028 5.620681 7.051855 46 H 2.430334 5.958685 8.113009 5.641334 4.786979 47 H 5.825667 9.765945 11.604339 3.480340 8.839162 48 H 4.823141 7.873915 10.074369 3.484222 7.183014 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479931 17 C 3.532274 3.652601 1.392092 3.569407 4.868054 18 C 3.658645 4.377673 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807468 2.431242 4.633204 6.121751 21 C 4.792505 2.524201 3.430300 5.995368 5.368445 22 C 3.902421 4.462683 6.132465 4.768223 2.429732 23 C 5.048331 5.069752 2.784765 5.167172 6.493391 24 C 4.915481 5.510370 6.982249 5.285702 3.572124 25 C 5.581873 3.462156 4.001742 6.490156 6.151976 26 C 6.145427 6.626783 8.271414 6.570694 4.715975 27 C 5.182513 5.790638 6.990119 5.292937 4.101858 28 C 7.329470 7.762130 9.367885 7.628168 5.958463 29 C 6.539927 7.059277 8.253771 6.554733 5.483567 30 C 7.503859 7.955992 9.365210 7.626015 6.284214 31 C 8.875243 9.282536 10.661065 8.923809 7.692957 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000960 35 H 2.150346 4.149352 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706560 3.898857 2.123256 3.543495 4.880035 40 H 5.157410 5.039520 3.415613 5.663719 6.461515 41 H 5.580454 5.721829 3.413911 5.319528 6.971026 42 H 4.941631 2.860260 3.751072 6.231001 5.505677 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436923 4.441727 4.784916 7.210850 7.007910 45 H 6.334631 6.780283 8.538395 6.894968 4.845079 46 H 4.522986 5.212809 6.146645 4.512161 3.689293 47 H 8.269176 8.652935 10.348889 8.608950 6.854175 48 H 6.998265 7.509657 8.502998 6.866309 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740382 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188432 6.811803 4.132499 4.810814 22 C 6.622636 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874291 7.707616 1.466548 9.219150 9.076528 25 C 4.522276 4.151359 7.325869 5.119929 4.784046 26 C 9.083252 9.060681 2.503737 10.444414 10.427691 27 C 8.064148 7.478000 2.472177 9.355016 8.845354 28 C 10.270702 10.044786 3.769000 11.622412 11.422488 29 C 9.377973 8.637879 3.748474 10.650251 9.992453 30 C 10.408281 9.860952 4.259105 11.721408 11.230585 31 C 11.749462 11.073402 5.686461 13.046648 12.431122 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602471 5.440110 5.705745 34 H 2.947727 4.203390 4.621985 4.235531 5.205814 35 H 4.576339 3.790133 4.033836 5.595135 4.953738 36 H 3.408776 2.926059 5.315650 4.184049 3.783259 37 H 4.576536 4.561198 4.306005 5.529207 5.512100 38 H 3.955207 2.860594 4.879349 5.003840 4.168833 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338359 4.694717 7.039717 4.004210 5.209361 43 H 7.534224 8.247873 2.209275 8.878391 9.507500 44 H 5.391292 4.667080 8.066023 5.860543 5.182449 45 H 9.207995 9.454520 2.733926 10.574687 10.798332 46 H 7.300200 6.520111 2.654666 8.544055 7.873878 47 H 11.200698 11.071988 4.642849 12.562486 12.449442 48 H 9.714059 8.717972 4.613319 10.928741 10.035604 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763753 8.794373 0.000000 24 C 7.858219 2.533826 9.730169 0.000000 25 C 2.084631 7.647178 5.213025 8.084701 0.000000 26 C 8.895716 3.025001 11.030073 1.398391 9.195966 27 C 8.066092 3.762967 9.672805 1.398285 7.950520 28 C 9.966195 4.404188 12.122375 2.416914 10.061414 29 C 9.230824 4.943140 10.896718 2.417045 8.932936 30 C 10.122814 5.206366 12.067116 2.792795 9.945910 31 C 11.372080 6.610484 13.330348 4.220170 11.050835 32 H 4.770403 4.224608 4.818670 5.677302 5.910397 33 H 3.242548 3.771764 6.090678 4.619544 3.878423 34 H 2.644511 4.386054 5.191173 5.900082 4.125571 35 H 6.310424 4.835704 5.722493 4.811630 6.487973 36 H 5.977259 5.788443 4.312071 6.337263 6.423218 37 H 6.866087 4.695514 5.916391 5.335329 7.509512 38 H 3.744334 5.583940 5.055368 5.570198 3.224896 39 H 4.676440 7.180687 3.364805 7.310545 4.233840 40 H 4.580505 8.491046 2.155722 9.946756 5.813581 41 H 5.645341 9.351513 2.135856 9.737064 5.297892 42 H 1.077179 6.805484 4.890340 8.200923 3.141137 43 H 7.495849 1.076215 9.760848 2.939877 8.430386 44 H 3.125130 8.496504 5.740727 8.695979 1.076922 45 H 9.011427 2.729075 11.279739 2.155586 9.531864 46 H 7.465917 4.019538 8.764757 2.137951 7.245585 47 H 10.812163 5.065278 13.112439 3.397100 10.965729 48 H 9.584006 5.880747 11.042279 3.397311 9.067814 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060188 7.485675 8.364496 33 H 5.684662 4.935880 6.782480 6.166438 6.994937 34 H 6.905708 6.393480 8.135139 7.703989 8.492346 35 H 6.155312 4.567256 7.079532 5.745952 6.908923 36 H 7.641651 6.262148 8.679876 7.488436 8.617475 37 H 6.510020 5.477922 7.585301 6.716363 7.679750 38 H 6.878416 5.241777 7.733335 6.315594 7.492528 39 H 8.692003 6.902666 9.568021 7.970177 9.251656 40 H 11.115098 10.188883 12.341810 11.511534 12.528671 41 H 11.112965 9.373982 12.033263 10.441314 11.732304 42 H 9.172737 8.566316 10.323569 9.787248 10.608090 43 H 2.918229 4.306193 4.251122 5.305741 5.287653 44 H 9.810042 8.420375 10.573015 9.292834 10.339632 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310437 3.326625 0.000000 34 H 9.860057 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677294 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977984 2.481677 4.887659 4.824468 1.768631 38 H 8.661120 4.021567 2.530843 3.477143 3.441562 39 H 10.395785 4.260715 4.486807 4.652139 3.443777 40 H 13.880479 4.514214 6.118361 4.702369 6.481125 41 H 12.868362 5.748879 6.554733 6.208335 5.498373 42 H 11.904217 4.686791 3.636820 2.543241 6.701903 43 H 6.621750 5.159314 4.589505 5.146986 5.893665 44 H 11.355672 6.844795 4.764700 5.173443 7.097975 45 H 4.571688 6.838858 5.867997 6.893413 6.637277 46 H 4.588435 5.533687 4.471899 5.918515 3.687638 47 H 2.665328 8.940388 7.657966 8.959218 8.104042 48 H 2.666965 8.006616 6.670039 8.255217 5.947823 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030786 4.588939 2.400735 0.000000 40 H 5.012712 6.203710 5.973802 4.938234 0.000000 41 H 4.425033 6.191364 4.726531 2.496964 4.284237 42 H 6.213052 6.990954 4.555216 5.339180 4.216679 43 H 6.831245 5.669368 6.558935 8.232591 9.327581 44 H 7.099286 8.264028 3.743431 4.593959 6.582533 45 H 7.975079 6.751381 7.385582 9.197411 11.158011 46 H 5.407584 4.834069 4.361620 5.890334 9.428254 47 H 9.673619 8.510768 8.750570 10.620946 13.245282 48 H 7.710642 7.101350 6.423461 7.945963 11.846208 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390222 7.451971 0.000000 44 H 5.497806 4.153381 9.283155 0.000000 45 H 11.556145 9.167832 2.260228 10.223821 0.000000 46 H 8.356572 8.027188 4.769050 7.688034 4.279918 47 H 13.081589 11.124422 4.703255 11.485176 2.451355 48 H 10.378811 10.227752 6.322891 9.316645 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465900528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067581225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2258 1717. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000003516 -0.000002066 2 9 0.000000189 -0.000003782 -0.000001411 3 9 0.000000368 -0.000000416 -0.000001592 4 8 -0.000000106 0.000001389 0.000000545 5 7 -0.000000925 -0.000001927 0.000003051 6 7 0.000000291 0.000000166 -0.000001275 7 7 -0.000000936 -0.000000335 0.000003971 8 7 -0.000001343 -0.000002569 0.000004990 9 7 -0.000000273 0.000005657 0.000001787 10 6 0.000000038 -0.000000411 -0.000000214 11 6 0.000000484 -0.000000706 -0.000002122 12 6 -0.000000403 -0.000001976 0.000001217 13 6 0.000000107 -0.000000430 -0.000000480 14 6 0.000000926 0.000001055 -0.000003416 15 6 0.000000491 -0.000001055 -0.000001835 16 6 0.000000207 -0.000002131 -0.000001194 17 6 0.000000190 0.000001335 -0.000000321 18 6 0.000000202 -0.000000564 -0.000001091 19 6 0.000000368 -0.000002138 -0.000001479 20 6 0.000000189 0.000001345 -0.000000739 21 6 -0.000000926 -0.000003215 0.000003355 22 6 0.000000233 -0.000002547 -0.000001398 23 6 0.000000307 -0.000000416 -0.000001147 24 6 0.000000132 0.000000755 -0.000000478 25 6 -0.000001472 -0.000000614 0.000005168 26 6 0.000000161 0.000000089 -0.000000353 27 6 0.000000112 0.000002721 0.000000006 28 6 0.000000035 0.000001375 0.000000127 29 6 0.000000036 0.000003965 0.000000644 30 6 -0.000000089 0.000003286 0.000000703 31 6 -0.000000178 0.000004611 0.000001322 32 1 0.000000659 -0.000002007 -0.000002818 33 1 -0.000000522 -0.000001708 0.000001716 34 1 -0.000000285 -0.000003461 0.000000616 35 1 0.000000817 0.000002365 -0.000002818 36 1 0.000000997 0.000001362 -0.000003683 37 1 0.000001266 0.000000762 -0.000004833 38 1 -0.000000417 0.000001545 0.000001859 39 1 0.000000098 0.000002666 0.000000031 40 1 0.000000373 -0.000003506 -0.000001930 41 1 0.000000235 0.000002680 -0.000000555 42 1 -0.000000856 -0.000004650 0.000002743 43 1 0.000000235 -0.000003502 -0.000001340 44 1 -0.000001581 0.000000359 0.000006215 45 1 0.000000142 -0.000001405 -0.000000768 46 1 0.000000118 0.000003194 -0.000000005 47 1 -0.000000051 0.000000838 0.000000249 48 1 -0.000000065 0.000005471 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000031 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.14D-11 DEPred=-2.65D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.21312870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24178 0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27089 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88052 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00003 -0.00003 -3.03720 D90 0.10462 -0.00000 0.00000 -0.00003 -0.00003 0.10459 D91 0.10999 -0.00000 0.00000 -0.00003 -0.00003 0.10996 D92 -3.03141 -0.00000 0.00000 -0.00003 -0.00003 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.019088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589721 2.604815 2 9 0 -3.553214 -0.922594 1.742779 3 9 0 -6.929468 -0.949144 -1.488823 4 8 0 -0.781925 0.296186 -1.225487 5 7 0 -2.162973 1.985910 0.796609 6 7 0 1.557652 -1.052115 0.242961 7 7 0 -1.952324 2.722405 -0.314873 8 7 0 -3.770021 3.465081 0.788685 9 7 0 8.637571 0.813674 -1.740349 10 6 0 -1.499930 -0.193386 -0.121939 11 6 0 -0.867507 -1.557386 0.270760 12 6 0 -1.362015 0.809634 1.042966 13 6 0 -2.968106 -0.399161 -0.485152 14 6 0 -0.773075 -2.484135 -0.937961 15 6 0 0.486265 -1.378406 0.890776 16 6 0 -3.928670 -0.756614 0.453162 17 6 0 -3.409643 -0.235968 -1.795242 18 6 0 2.649081 -0.943729 1.072457 19 6 0 -5.261912 -0.947340 0.151704 20 6 0 -4.738701 -0.418088 -2.151157 21 6 0 -3.256417 2.432405 1.429548 22 6 0 2.388544 -1.197885 2.391556 23 6 0 -5.642525 -0.770701 -1.166593 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940979 3.596734 -0.270605 26 6 0 5.117470 -0.564179 1.250501 27 6 0 4.009622 -0.218130 -0.859924 28 6 0 6.324765 -0.207196 0.682298 29 6 0 5.212702 0.139654 -1.438557 30 6 0 6.379306 0.147854 -0.669337 31 6 0 7.625308 0.515410 -1.260763 32 1 0 -1.527375 -1.994835 1.021245 33 1 0 -0.315935 1.101869 1.117541 34 1 0 -1.683434 0.381058 1.987345 35 1 0 -0.090131 -2.060865 -1.669906 36 1 0 -1.751060 -2.613698 -1.398592 37 1 0 -0.399886 -3.460436 -0.633901 38 1 0 -1.005501 1.237559 -1.313766 39 1 0 -2.679807 0.034335 -2.543594 40 1 0 -5.973246 -1.219440 0.915807 41 1 0 -5.075233 -0.290668 -3.168999 42 1 0 -3.627205 1.983662 2.335893 43 1 0 3.062511 -1.175380 3.230306 44 1 0 -3.059335 4.354101 -1.027011 45 1 0 5.093018 -0.845574 2.293890 46 1 0 3.100972 -0.226745 -1.443289 47 1 0 7.228188 -0.204179 1.274678 48 1 0 5.256855 0.414140 -2.482598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531195 4.239820 6.277935 0.000000 5 N 4.945539 3.359673 6.046256 2.975119 0.000000 6 N 2.557852 5.327962 8.662614 3.073740 4.835201 7 N 5.860520 4.481384 6.295267 2.843517 1.349886 8 N 7.010914 4.495441 5.886810 4.798698 2.184174 9 N 9.332349 12.796955 15.668551 9.447740 11.156256 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549315 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410599 2.824839 14 C 3.953267 4.165808 6.368738 2.795162 4.992179 15 C 1.744968 4.153440 7.799990 2.981800 4.283217 16 C 5.204050 1.353377 3.579548 3.718635 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238449 9.915079 4.311582 5.640455 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345988 4.101542 2.349503 4.125909 4.593790 21 C 5.787708 3.382635 5.782998 4.211384 1.339997 22 C 1.711771 5.983409 10.096760 5.036579 5.778988 23 C 7.455129 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608444 11.058024 5.102005 6.627970 25 C 6.977607 4.985266 6.169044 4.057947 2.083026 26 C 4.699343 8.692040 12.360453 6.455510 7.727471 27 C 4.960117 8.029123 10.981511 4.832917 6.760386 28 C 6.069808 9.960466 13.451355 7.375506 8.767239 29 C 6.275437 9.385657 12.190992 6.000455 7.924973 30 C 6.751812 10.277116 13.379029 7.184325 8.859908 31 C 8.175442 11.663982 14.630052 8.410165 10.109678 32 H 2.791836 2.402985 6.047852 3.294280 4.037422 33 H 3.250085 3.869024 7.398554 2.521121 2.072697 34 H 3.180966 2.292466 6.432267 3.337995 2.055081 35 H 4.379222 4.993498 6.931467 2.496352 5.172693 36 H 4.822956 3.996975 5.440109 3.071907 5.113216 37 H 3.908826 4.693903 7.047901 3.822059 5.900636 38 H 5.136278 4.527645 6.317095 0.971578 2.520605 39 H 6.388342 4.477896 4.487694 2.325495 3.902912 40 H 6.928409 2.574598 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749119 5.421266 42 H 5.646088 2.967083 5.842494 4.860722 2.124471 43 H 2.444568 6.785606 11.052647 6.066241 6.574368 44 H 7.932414 5.979896 6.581459 4.657538 3.120478 45 H 4.431103 8.664120 12.603960 6.942952 7.931490 46 H 4.882447 7.410359 10.056523 3.924001 6.133685 47 H 6.770410 10.815446 14.444069 8.406135 9.654996 48 H 7.094788 9.861947 12.302544 6.169369 8.263020 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006210 2.252428 0.000000 9 N 7.585509 10.854544 12.937323 0.000000 10 C 3.196776 2.956978 4.400787 10.315152 0.000000 11 C 2.477391 4.453808 5.823917 10.000650 1.553921 12 C 3.553952 2.418860 3.593681 10.379720 1.543397 13 C 4.630225 3.287093 4.147059 11.736193 1.526371 14 C 2.979521 5.374655 6.881581 10.003980 2.538059 15 C 1.293832 4.921073 6.448702 8.841483 2.524844 16 C 5.498294 4.074235 4.237977 12.852537 2.558660 17 C 5.430873 3.614863 4.528169 12.092978 2.539440 18 C 1.375147 6.044680 7.792497 6.845608 4.382225 19 C 6.820980 4.963678 4.701164 14.137775 3.846536 20 C 6.765934 4.582415 4.965885 13.439147 3.828558 21 C 6.060127 2.197217 1.319437 12.415132 3.519536 22 C 2.308266 6.444887 7.889257 7.756890 4.737817 23 C 7.342246 5.152164 5.027050 14.379172 4.311112 24 C 2.445947 6.802171 8.711648 5.379324 5.490867 25 C 6.489471 1.320550 1.351569 11.998683 4.057553 26 C 3.731691 7.951982 9.769120 4.820246 6.768387 27 C 2.814968 6.669980 8.763949 4.822622 5.558813 28 C 4.861304 8.836692 10.742516 3.501495 7.865930 29 C 4.196094 7.698757 9.834042 3.503586 6.848637 30 C 5.051788 8.727543 10.776765 2.586532 7.905596 31 C 6.444748 9.874035 11.947984 1.159155 9.223301 32 H 3.318409 4.921194 5.907134 10.901388 2.133739 33 H 2.985777 2.712142 4.198051 9.402971 2.148451 34 H 3.949874 3.294604 3.911755 10.982077 2.193796 35 H 2.718792 5.308818 7.079713 9.189163 2.805568 36 H 4.010089 5.448757 6.768452 10.944740 2.747876 37 H 3.225035 6.382739 7.832263 10.058224 3.485085 38 H 3.773031 2.024605 4.126102 9.661806 1.926789 39 H 5.186648 3.566812 4.905371 11.372582 2.703402 40 H 7.562747 5.763725 5.178330 14.988819 4.705343 41 H 7.497763 5.193959 5.610035 13.831183 4.698599 42 H 6.362315 3.221417 2.146823 12.977263 3.912259 43 H 3.347241 7.273898 8.612716 7.729491 5.746105 44 H 7.221951 2.096436 2.142938 12.241777 4.891884 45 H 4.092405 8.317028 9.969997 5.620680 7.051847 46 H 2.430332 5.958742 8.113065 5.641334 4.787001 47 H 5.825669 9.765929 11.604321 3.480340 8.839158 48 H 4.823140 7.873969 10.074424 3.484222 7.183032 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868244 3.845098 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868055 18 C 3.658645 4.377676 5.854528 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868139 5.811505 20 C 4.706361 4.807467 2.431242 4.633205 6.121752 21 C 4.792507 2.524201 3.430302 5.995369 5.368447 22 C 3.902421 4.462681 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510376 6.982252 5.285700 3.572124 25 C 5.581875 3.462156 4.001743 6.490157 6.151978 26 C 6.145429 6.626776 8.271412 6.570701 4.715976 27 C 5.182513 5.790663 6.990130 5.292925 4.101858 28 C 7.329472 7.762127 9.367884 7.628173 5.958463 29 C 6.539927 7.059301 8.253782 6.554722 5.483567 30 C 7.503860 7.956003 9.365215 7.626013 6.284215 31 C 8.875244 9.282549 10.661071 8.923805 7.692958 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158544 2.616622 34 H 2.714769 1.085744 2.893505 4.194699 3.000962 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747834 3.732110 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663717 6.461515 41 H 5.580455 5.721827 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751074 6.231002 5.505679 43 H 4.934560 5.319884 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784917 7.210852 7.007911 45 H 6.334634 6.780263 8.538388 6.894982 4.845081 46 H 4.522985 5.212849 6.146662 4.512139 3.689292 47 H 8.269178 8.652925 10.348886 8.608959 6.854176 48 H 6.998265 7.509691 8.503013 6.866291 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188432 6.811807 4.132502 4.810813 22 C 6.622634 7.216199 1.368392 7.975537 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707619 1.466548 9.219153 9.076531 25 C 4.522279 4.151357 7.325872 5.119931 4.784044 26 C 9.083250 9.060680 2.503737 10.444412 10.427690 27 C 8.064158 7.478010 2.472178 9.355025 8.845362 28 C 10.270701 10.044786 3.769000 11.622412 11.422488 29 C 9.377983 8.637890 3.748475 10.650260 9.992462 30 C 10.408286 9.860958 4.259105 11.721413 11.230590 31 C 11.749467 11.073408 5.686461 13.046653 12.431128 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454788 3.602475 5.440110 5.705744 34 H 2.947728 4.203390 4.621988 4.235532 5.205814 35 H 4.576338 3.790134 4.033836 5.595134 4.953738 36 H 3.408774 2.926061 5.315650 4.184047 3.783260 37 H 4.576535 4.561200 4.306004 5.529206 5.512102 38 H 3.955208 2.860594 4.879350 5.003841 4.168834 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338363 4.694716 7.039720 4.004213 5.209361 43 H 7.534222 8.247872 2.209275 8.878390 9.507500 44 H 5.391294 4.667078 8.066027 5.860546 5.182447 45 H 9.207988 9.454515 2.733927 10.574682 10.798328 46 H 7.300216 6.520127 2.654666 8.544068 7.873891 47 H 11.200694 11.071986 4.642849 12.562483 12.449440 48 H 9.714073 8.717986 4.613319 10.928754 10.035617 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763753 8.794372 0.000000 24 C 7.858227 2.533826 9.730171 0.000000 25 C 2.084630 7.647176 5.213025 8.084709 0.000000 26 C 8.895705 3.025000 11.030071 1.398391 9.195954 27 C 8.066124 3.762969 9.672813 1.398285 7.950557 28 C 9.966190 4.404187 12.122375 2.416914 10.061408 29 C 9.230857 4.943141 10.896727 2.417045 8.932975 30 C 10.122828 5.206367 12.067121 2.792795 9.945928 31 C 11.372097 6.610485 13.330354 4.220171 11.050855 32 H 4.770404 4.224608 4.818672 5.677302 5.910398 33 H 3.242547 3.771762 6.090677 4.619552 3.878423 34 H 2.644511 4.386052 5.191173 5.900087 4.125571 35 H 6.310425 4.835705 5.722492 4.811630 6.487974 36 H 5.977260 5.788444 4.312071 6.337262 6.423219 37 H 6.866088 4.695516 5.916392 5.335326 7.509513 38 H 3.744335 5.583936 5.055369 5.570202 3.224898 39 H 4.676439 7.180686 3.364805 7.310548 4.233837 40 H 4.580509 8.491045 2.155722 9.946758 5.813583 41 H 5.645339 9.351513 2.135856 9.737066 5.297889 42 H 1.077179 6.805482 4.890341 8.200930 3.141136 43 H 7.495846 1.076215 9.760847 2.939877 8.430383 44 H 3.125130 8.496501 5.740727 8.695987 1.076922 45 H 9.011398 2.729073 11.279735 2.155586 9.531833 46 H 7.465967 4.019540 8.764769 2.137951 7.245644 47 H 10.812147 5.065276 13.112437 3.397100 10.965711 48 H 9.584054 5.880749 11.042291 3.397311 9.067872 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684653 4.935910 6.782476 6.166467 6.994950 34 H 6.905701 6.393501 8.135137 7.704010 8.492356 35 H 6.155319 4.567244 7.079538 5.745941 6.908921 36 H 7.641658 6.262138 8.679880 7.488426 8.617473 37 H 6.510030 5.477900 7.585307 6.716343 7.679743 38 H 6.878408 5.241800 7.733330 6.315617 7.492538 39 H 8.692002 6.902676 9.568022 7.970187 9.251661 40 H 11.115096 10.188891 12.341809 11.511542 12.528676 41 H 11.112965 9.373990 12.033264 10.441323 11.732309 42 H 9.172727 8.566345 10.323563 9.787277 10.608104 43 H 2.918227 4.306196 4.251121 5.305743 5.287654 44 H 9.810029 8.420414 10.573009 9.292875 10.339651 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310451 3.326626 0.000000 34 H 9.860068 2.569548 1.773748 0.000000 35 H 8.144482 3.051610 4.221816 4.677295 0.000000 36 H 9.885677 2.507716 4.711258 4.520809 1.771418 37 H 8.977976 2.481677 4.887660 4.824469 1.768631 38 H 8.661130 4.021567 2.530843 3.477143 3.441561 39 H 10.395791 4.260717 4.486806 4.652138 3.443779 40 H 13.880484 4.514213 6.118361 4.702369 6.481123 41 H 12.868367 5.748881 6.554732 6.208334 5.498374 42 H 11.904233 4.686793 3.636819 2.543240 6.701904 43 H 6.621751 5.159313 4.589503 5.146984 5.893667 44 H 11.355694 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838862 5.867972 6.893395 6.637292 46 H 4.588434 5.533685 4.471947 5.918548 3.687613 47 H 2.665328 8.940390 7.657953 8.959208 8.104052 48 H 2.666965 8.006614 6.670079 8.255247 5.947805 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785409 0.000000 39 H 3.030789 4.588942 2.400734 0.000000 40 H 5.012709 6.203708 5.973804 4.938234 0.000000 41 H 4.425035 6.191367 4.726531 2.496964 4.284237 42 H 6.213052 6.990956 4.555217 5.339179 4.216683 43 H 6.831246 5.669371 6.558932 8.232590 9.327580 44 H 7.099287 8.264029 3.743433 4.593957 6.582536 45 H 7.975092 6.751404 7.385564 9.197407 11.158005 46 H 5.407565 4.834033 4.361661 5.890351 9.428266 47 H 9.673627 8.510781 8.750560 10.620944 13.245279 48 H 7.710626 7.101320 6.423496 7.945978 11.846220 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.390222 7.451968 0.000000 44 H 5.497803 4.153381 9.283152 0.000000 45 H 11.556142 9.167804 2.260222 10.223789 0.000000 46 H 8.356584 8.027234 4.769054 7.688095 4.279919 47 H 13.081588 11.124406 4.703252 11.485157 2.451354 48 H 10.378823 10.227795 6.322894 9.316708 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461504986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063185755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3013 1915. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000003404 -0.000002105 2 9 0.000000238 -0.000003831 -0.000001311 3 9 0.000000454 -0.000000411 -0.000001539 4 8 -0.000000033 0.000001544 0.000000523 5 7 -0.000000688 -0.000001895 0.000002701 6 7 0.000000390 0.000000295 -0.000001293 7 7 -0.000001120 -0.000000214 0.000003957 8 7 -0.000001298 -0.000002438 0.000004955 9 7 -0.000000173 0.000005701 0.000001753 10 6 0.000000027 -0.000000335 -0.000000228 11 6 0.000000526 -0.000000702 -0.000002131 12 6 -0.000000381 -0.000001962 0.000001296 13 6 0.000000163 -0.000000367 -0.000000657 14 6 0.000000914 0.000001039 -0.000003497 15 6 0.000000378 -0.000001157 -0.000001727 16 6 0.000000164 -0.000002071 -0.000001085 17 6 0.000000105 0.000001290 -0.000000414 18 6 0.000000224 -0.000000587 -0.000001012 19 6 0.000000311 -0.000002153 -0.000001454 20 6 0.000000256 0.000001327 -0.000000642 21 6 -0.000001133 -0.000003387 0.000003606 22 6 0.000000325 -0.000002574 -0.000001439 23 6 0.000000234 -0.000000386 -0.000001407 24 6 0.000000211 0.000000742 -0.000000415 25 6 -0.000001235 -0.000000816 0.000005051 26 6 0.000000123 0.000000076 -0.000000397 27 6 0.000000092 0.000002740 -0.000000013 28 6 -0.000000035 0.000001333 0.000000134 29 6 0.000000061 0.000004003 0.000000716 30 6 0.000000068 0.000003356 0.000000638 31 6 -0.000000448 0.000004508 0.000001417 32 1 0.000000605 -0.000002043 -0.000002750 33 1 -0.000000492 -0.000001735 0.000001726 34 1 -0.000000295 -0.000003504 0.000000605 35 1 0.000000802 0.000002362 -0.000002793 36 1 0.000001001 0.000001364 -0.000003676 37 1 0.000001262 0.000000764 -0.000004815 38 1 -0.000000444 0.000001483 0.000001884 39 1 0.000000069 0.000002647 0.000000102 40 1 0.000000337 -0.000003508 -0.000001897 41 1 0.000000232 0.000002669 -0.000000512 42 1 -0.000000931 -0.000004687 0.000002857 43 1 0.000000209 -0.000003509 -0.000001407 44 1 -0.000001585 0.000000352 0.000006228 45 1 0.000000146 -0.000001457 -0.000000817 46 1 0.000000109 0.000003233 0.000000012 47 1 -0.000000044 0.000000793 0.000000232 48 1 -0.000000078 0.000005517 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000052 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.50D-11 DEPred=-5.02D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.15662459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 -0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 -0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 -0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00008 0.00008 -3.03712 D90 0.10459 0.00000 0.00000 0.00008 0.00008 0.10467 D91 0.10996 0.00000 0.00000 0.00008 0.00008 0.11004 D92 -3.03144 0.00000 0.00000 0.00008 0.00008 -3.03135 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.865969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589746 2.604821 2 9 0 -3.553209 -0.922553 1.742792 3 9 0 -6.929473 -0.949141 -1.488800 4 8 0 -0.781921 0.296155 -1.225505 5 7 0 -2.162948 1.985914 0.796578 6 7 0 1.557645 -1.052120 0.242970 7 7 0 -1.952308 2.722388 -0.314920 8 7 0 -3.769983 3.465099 0.788650 9 7 0 8.637544 0.813744 -1.740332 10 6 0 -1.499926 -0.193397 -0.121947 11 6 0 -0.867512 -1.557397 0.270769 12 6 0 -1.361997 0.809637 1.042945 13 6 0 -2.968105 -0.399167 -0.485152 14 6 0 -0.773084 -2.484161 -0.937940 15 6 0 0.486260 -1.378418 0.890786 16 6 0 -3.928668 -0.756593 0.453173 17 6 0 -3.409643 -0.235998 -1.795244 18 6 0 2.649076 -0.943742 1.072465 19 6 0 -5.261913 -0.947315 0.151723 20 6 0 -4.738705 -0.418116 -2.151152 21 6 0 -3.256382 2.432428 1.429522 22 6 0 2.388543 -1.197909 2.391562 23 6 0 -5.642528 -0.770701 -1.166578 24 6 0 3.943387 -0.573156 0.490926 25 6 0 -2.940955 3.596727 -0.270654 26 6 0 5.117478 -0.564273 1.250483 27 6 0 4.009591 -0.218024 -0.859889 28 6 0 6.324770 -0.207271 0.682282 29 6 0 5.212666 0.139779 -1.438520 30 6 0 6.379287 0.147889 -0.669325 31 6 0 7.625285 0.515464 -1.260749 32 1 0 -1.527385 -1.994832 1.021259 33 1 0 -0.315914 1.101864 1.117509 34 1 0 -1.683413 0.381074 1.987331 35 1 0 -0.090135 -2.060905 -1.669888 36 1 0 -1.751069 -2.613723 -1.398573 37 1 0 -0.399904 -3.460461 -0.633866 38 1 0 -1.005499 1.237526 -1.313799 39 1 0 -2.679807 0.034283 -2.543603 40 1 0 -5.973248 -1.219394 0.915833 41 1 0 -5.075238 -0.290716 -3.168995 42 1 0 -3.627162 1.983704 2.335880 43 1 0 3.062512 -1.175405 3.230310 44 1 0 -3.059314 4.354081 -1.027072 45 1 0 5.093043 -0.845761 2.293847 46 1 0 3.100927 -0.226570 -1.443234 47 1 0 7.228207 -0.204328 1.274640 48 1 0 5.256803 0.414351 -2.482539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531212 4.239819 6.277936 0.000000 5 N 4.945559 3.359661 6.046259 2.975120 0.000000 6 N 2.557852 5.327953 8.662610 3.073733 4.835178 7 N 5.860545 4.481368 6.295259 2.843515 1.349886 8 N 7.010931 4.495427 5.886821 4.798702 2.184173 9 N 9.332347 12.796927 15.668537 9.447713 11.156188 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341406 2.383656 3.809157 12 C 3.549334 2.879527 6.363947 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410600 2.824839 14 C 3.953258 4.165818 6.368741 2.795161 4.992178 15 C 1.744967 4.153437 7.799987 2.981805 4.283212 16 C 5.204053 1.353377 3.579547 3.718636 3.279792 17 C 6.195074 3.606891 3.604398 2.740933 3.634375 18 C 2.534873 6.238440 9.915075 4.311583 5.640441 19 C 6.511872 2.334905 2.339246 4.849051 4.315467 20 C 7.345990 4.101543 2.349503 4.125910 4.593799 21 C 5.787722 3.382623 5.783011 4.211388 1.339997 22 C 1.711771 5.983406 10.096758 5.036591 5.778995 23 C 7.455129 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608430 11.058018 5.101997 6.627940 25 C 6.977629 4.985249 6.169040 4.057948 2.083026 26 C 4.699344 8.692040 12.360454 6.455522 7.727489 27 C 4.960114 8.029088 10.981493 4.832871 6.760286 28 C 6.069808 9.960461 13.451354 7.375510 8.767239 29 C 6.275434 9.385620 12.190973 6.000409 7.924870 30 C 6.751810 10.277093 13.379018 7.184304 8.859853 31 C 8.175440 11.663956 14.630039 8.410140 10.109615 32 H 2.791835 2.402989 6.047844 3.294280 4.037420 33 H 3.250112 3.869021 7.398556 2.521120 2.072698 34 H 3.180979 2.292461 6.432270 3.337995 2.055081 35 H 4.379213 4.993508 6.931476 2.496353 5.172693 36 H 4.822949 3.996991 5.440114 3.071903 5.113217 37 H 3.908809 4.693913 7.047901 3.822059 5.900635 38 H 5.136303 4.527639 6.317089 0.971578 2.520607 39 H 6.388347 4.477896 4.487694 2.325496 3.902924 40 H 6.928408 2.574599 2.601857 5.816535 4.980622 41 H 8.294219 5.180873 2.587425 4.749120 5.421277 42 H 5.646097 2.967078 5.842517 4.860728 2.124471 43 H 2.444569 6.785603 11.052645 6.066254 6.574376 44 H 7.932438 5.979878 6.581450 4.657538 3.120478 45 H 4.431105 8.664135 12.603967 6.942983 7.931557 46 H 4.882441 7.410309 10.056496 3.923921 6.133532 47 H 6.770412 10.815449 14.444073 8.406150 9.655024 48 H 7.094785 9.861899 12.302518 6.169303 8.262876 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006187 2.252427 0.000000 9 N 7.585507 10.854478 12.937240 0.000000 10 C 3.196765 2.956974 4.400788 10.315125 0.000000 11 C 2.477391 4.453805 5.823916 10.000647 1.553920 12 C 3.553928 2.418860 3.593681 10.379666 1.543397 13 C 4.630218 3.287085 4.147063 11.736171 1.526371 14 C 2.979528 5.374652 6.881585 10.003996 2.538059 15 C 1.293832 4.921072 6.448697 8.841482 2.524844 16 C 5.498287 4.074221 4.237972 12.852514 2.558660 17 C 5.430868 3.614863 4.528186 12.092961 2.539440 18 C 1.375147 6.044674 7.792480 6.845607 4.382220 19 C 6.820974 4.963665 4.701162 14.137755 3.846536 20 C 6.765929 4.582414 4.965904 13.439133 3.828558 21 C 6.060102 2.197218 1.319437 12.415055 3.519539 22 C 2.308266 6.444903 7.889260 7.756888 4.737823 23 C 7.342242 5.152156 5.027060 14.379156 4.311112 24 C 2.445946 6.802148 8.711615 5.379323 5.490855 25 C 6.489452 1.320549 1.351569 11.998608 4.057551 26 C 3.731687 7.952013 9.769140 4.820245 6.768394 27 C 2.814970 6.669877 8.763838 4.822621 5.558772 28 C 4.861301 8.836704 10.742516 3.501494 7.865929 29 C 4.196095 7.698649 9.833922 3.503585 6.848596 30 C 5.051786 8.727493 10.776700 2.586531 7.905574 31 C 6.444746 9.873975 11.947908 1.159155 9.223276 32 H 3.318411 4.921189 5.907131 10.901389 2.133739 33 H 2.985748 2.712146 4.198050 9.402908 2.148450 34 H 3.949848 3.294604 3.911754 10.982023 2.193795 35 H 2.718796 5.308816 7.079719 9.189176 2.805570 36 H 4.010094 5.448750 6.768458 10.944753 2.747876 37 H 3.225050 6.382736 7.832264 10.058259 3.485085 38 H 3.773025 2.024604 4.126105 9.661770 1.926788 39 H 5.186643 3.566818 4.905394 11.372565 2.703401 40 H 7.562742 5.763710 5.178322 14.988799 4.705344 41 H 7.497759 5.193961 5.610061 13.831172 4.698599 42 H 6.362289 3.221418 2.146823 12.977185 3.912265 43 H 3.347241 7.273917 8.612721 7.729488 5.746112 44 H 7.221934 2.096436 2.142938 12.241700 4.891881 45 H 4.092398 8.317110 9.970073 5.620681 7.051870 46 H 2.430337 5.958576 8.112899 5.641335 4.786935 47 H 5.825665 9.765973 11.604356 3.480339 8.839167 48 H 4.823143 7.873810 10.074255 3.484221 7.182976 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061100 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857123 4.479929 17 C 3.532271 3.652605 1.392092 3.569405 4.868053 18 C 3.658645 4.377661 5.854524 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706357 4.807471 2.431242 4.633203 6.121749 21 C 4.792506 2.524201 3.430308 5.995373 5.368440 22 C 3.902421 4.462686 6.132467 4.768219 2.429732 23 C 5.048330 5.069754 2.784766 5.167176 6.493389 24 C 4.915481 5.510349 6.982243 5.285707 3.572123 25 C 5.581872 3.462156 4.001739 6.490157 6.151976 26 C 6.145425 6.626787 8.271417 6.570684 4.715973 27 C 5.182513 5.790580 6.990099 5.292962 4.101858 28 C 7.329468 7.762123 9.367883 7.628163 5.958461 29 C 6.539927 7.059219 8.253750 6.554758 5.483567 30 C 7.503858 7.955957 9.365198 7.626025 6.284213 31 C 8.875241 9.282498 10.661051 8.923820 7.692956 32 H 1.090879 2.809425 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443216 4.158540 2.616617 34 H 2.714765 1.085744 2.893506 4.194697 3.000950 35 H 2.150346 4.149350 3.528128 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687329 3.998661 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747832 3.732117 39 H 3.706555 3.898862 2.123256 3.543489 4.880034 40 H 5.157411 5.039519 3.415613 5.663728 6.461513 41 H 5.580450 5.721833 3.413911 5.319525 6.971024 42 H 4.941634 2.860260 3.751087 6.231010 5.505670 43 H 4.934561 5.319890 7.125695 5.813686 3.485924 44 H 6.436922 4.441727 4.784910 7.210850 7.007911 45 H 6.334626 6.780312 8.538406 6.894944 4.845075 46 H 4.522987 5.212724 6.146613 4.512205 3.689293 47 H 8.269173 8.652942 10.348894 8.608938 6.854173 48 H 6.998267 7.509580 8.502968 6.866345 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740381 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077579 2.420130 0.000000 21 C 3.402218 4.188449 6.811787 4.132505 4.810832 22 C 6.622634 7.216203 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590341 1.383466 1.382244 24 C 7.874283 7.707613 1.466548 9.219144 9.076526 25 C 4.522267 4.151364 7.325863 5.119918 4.784050 26 C 9.083252 9.060685 2.503737 10.444413 10.427695 27 C 8.064128 7.477984 2.472177 9.355000 8.845342 28 C 10.270698 10.044788 3.768999 11.622409 11.422489 29 C 9.377952 8.637863 3.748474 10.650233 9.992441 30 C 10.408268 9.860945 4.259104 11.721397 11.230579 31 C 11.749446 11.073392 5.686459 13.046634 12.431115 32 H 2.760818 3.816946 4.306999 3.974932 4.781505 33 H 4.116698 4.454792 3.602457 5.440109 5.705748 34 H 2.947728 4.203394 4.621967 4.235533 5.205818 35 H 4.576348 3.790137 4.033835 5.595145 4.953743 36 H 3.408787 2.926054 5.315650 4.184060 3.783256 37 H 4.576542 4.561194 4.306010 5.529212 5.512096 38 H 3.955202 2.860590 4.879354 5.003834 4.168829 39 H 3.341528 1.079702 6.513791 3.859481 2.144235 40 H 2.146752 3.858635 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836371 3.390154 1.079580 42 H 3.338371 4.694739 7.039696 4.004226 5.209387 43 H 7.534222 8.247877 2.209274 8.878388 9.507502 44 H 5.391279 4.667081 8.066021 5.860529 5.182448 45 H 9.208002 9.454530 2.733926 10.574692 10.798340 46 H 7.300171 6.520086 2.654664 8.544030 7.873859 47 H 11.200700 11.071994 4.642849 12.562487 12.449447 48 H 9.714031 8.717948 4.613318 10.928717 10.035586 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763766 8.794372 0.000000 24 C 7.858192 2.533826 9.730165 0.000000 25 C 2.084631 7.647188 5.213022 8.084683 0.000000 26 C 8.895719 3.025003 11.030074 1.398391 9.195985 27 C 8.066019 3.762965 9.672792 1.398286 7.950448 28 C 9.966185 4.404189 12.122374 2.416914 10.061419 29 C 9.230746 4.943137 10.896704 2.417045 8.932857 30 C 10.122766 5.206365 12.067109 2.792794 9.945871 31 C 11.372026 6.610483 13.330339 4.220169 11.050787 32 H 4.770403 4.224608 4.818664 5.677303 5.910393 33 H 3.242546 3.771771 6.090679 4.619518 3.878425 34 H 2.644510 4.386048 5.191177 5.900056 4.125571 35 H 6.310429 4.835699 5.722501 4.811633 6.487976 36 H 5.977267 5.788440 4.312076 6.337267 6.423216 37 H 6.866090 4.695509 5.916392 5.335342 7.509512 38 H 3.744339 5.583956 5.055363 5.570195 3.224898 39 H 4.676459 7.180692 3.364805 7.310544 4.233851 40 H 4.580506 8.491041 2.155721 9.946749 5.813567 41 H 5.645363 9.351515 2.135856 9.737063 5.297901 42 H 1.077179 6.805474 4.890363 8.200891 3.141137 43 H 7.495846 1.076215 9.760847 2.939876 8.430398 44 H 3.125130 8.496517 5.740718 8.695965 1.076922 45 H 9.011463 2.729079 11.279745 2.155585 9.531919 46 H 7.465814 4.019534 8.764737 2.137951 7.245473 47 H 10.812172 5.065280 13.112442 3.397099 10.965756 48 H 9.583902 5.880745 11.042261 3.397311 9.067700 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800975 6.111781 8.060187 7.485678 8.364496 33 H 5.684668 4.935808 6.782473 6.166367 6.994895 34 H 6.905704 6.393425 8.135127 7.703933 8.492310 35 H 6.155299 4.567282 7.079524 5.745976 6.908931 36 H 7.641642 6.262169 8.679870 7.488457 8.617482 37 H 6.510007 5.477968 7.585297 6.716409 7.679772 38 H 6.878435 5.241735 7.733344 6.315551 7.492511 39 H 8.692009 6.902652 9.568024 7.970162 9.251649 40 H 11.115097 10.188866 12.341806 11.511516 12.528659 41 H 11.112970 9.373974 12.033266 10.441305 11.732301 42 H 9.172732 8.566245 10.323551 9.787171 10.608039 43 H 2.918233 4.306189 4.251124 5.305737 5.287651 44 H 9.810066 8.420304 10.573025 9.292755 10.339595 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310392 3.326628 0.000000 34 H 9.860017 2.569547 1.773748 0.000000 35 H 8.144493 3.051610 4.221809 4.677291 0.000000 36 H 9.885688 2.507717 4.711255 4.520810 1.771418 37 H 8.978008 2.481677 4.887656 4.824465 1.768631 38 H 8.661098 4.021567 2.530847 3.477145 3.441561 39 H 10.395776 4.260707 4.486810 4.652142 3.443777 40 H 13.880465 4.514212 6.118360 4.702370 6.481135 41 H 12.868357 5.748870 6.554737 6.208340 5.498377 42 H 11.904160 4.686795 3.636817 2.543240 6.701911 43 H 6.621748 5.159314 4.589514 5.146982 5.893661 44 H 11.355626 6.844791 4.764702 5.173443 7.097978 45 H 4.571688 6.838853 5.868034 6.893434 6.637251 46 H 4.588435 5.533692 4.471794 5.918438 3.687686 47 H 2.665327 8.940386 7.657975 8.959218 8.104027 48 H 2.666965 8.006621 6.669947 8.255146 5.947860 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785409 0.000000 39 H 3.030773 4.588931 2.400734 0.000000 40 H 5.012725 6.203717 5.973796 4.938234 0.000000 41 H 4.425027 6.191358 4.726527 2.496964 4.284237 42 H 6.213066 6.990960 4.555222 5.339202 4.216691 43 H 6.831243 5.669362 6.558953 8.232597 9.327577 44 H 7.099282 8.264027 3.743432 4.593969 6.582515 45 H 7.975056 6.751343 7.385621 9.197424 11.158015 46 H 5.407620 4.834144 4.361544 5.890309 9.428231 47 H 9.673606 8.510751 8.750592 10.620954 13.245282 48 H 7.710674 7.101416 6.423394 7.945940 11.846184 41 42 43 44 45 41 H 0.000000 42 H 6.129728 0.000000 43 H 10.390224 7.451960 0.000000 44 H 5.497811 4.153382 9.283171 0.000000 45 H 11.556153 9.167857 2.260239 10.223883 0.000000 46 H 8.356557 8.027091 4.769043 7.687921 4.279918 47 H 13.081595 11.124421 4.703259 11.485210 2.451356 48 H 10.378797 10.227652 6.322885 9.316526 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477648 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473698164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075378847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003545 -0.000002032 2 9 0.000000168 -0.000003789 -0.000001278 3 9 0.000000193 -0.000000424 -0.000001661 4 8 -0.000000256 0.000001444 0.000000583 5 7 -0.000000892 -0.000001951 0.000002808 6 7 0.000000284 0.000000157 -0.000001195 7 7 -0.000001132 -0.000000264 0.000004000 8 7 -0.000001791 -0.000002477 0.000004689 9 7 -0.000000249 0.000005654 0.000001776 10 6 0.000000104 -0.000000420 -0.000000148 11 6 0.000000539 -0.000000712 -0.000002133 12 6 -0.000000404 -0.000002125 0.000001126 13 6 0.000000133 -0.000000433 -0.000000547 14 6 0.000000935 0.000001123 -0.000003353 15 6 0.000000373 -0.000001058 -0.000001947 16 6 0.000000458 -0.000002067 -0.000001260 17 6 0.000000118 0.000001375 -0.000000348 18 6 0.000000520 -0.000000512 -0.000000985 19 6 -0.000000015 -0.000002188 -0.000001615 20 6 0.000000272 0.000001379 -0.000000769 21 6 -0.000000694 -0.000003023 0.000003429 22 6 0.000000171 -0.000002509 -0.000001604 23 6 0.000000590 -0.000000409 -0.000000999 24 6 -0.000000051 0.000000712 -0.000000538 25 6 -0.000001023 -0.000000704 0.000005330 26 6 0.000000020 0.000000088 -0.000000423 27 6 0.000000072 0.000002624 0.000000319 28 6 0.000000045 0.000001360 0.000000169 29 6 -0.000000051 0.000003980 0.000000514 30 6 -0.000000147 0.000003234 0.000000842 31 6 0.000000027 0.000004693 0.000001210 32 1 0.000000707 -0.000002023 -0.000002823 33 1 -0.000000528 -0.000001709 0.000001698 34 1 -0.000000276 -0.000003415 0.000000693 35 1 0.000000806 0.000002347 -0.000002820 36 1 0.000000967 0.000001346 -0.000003722 37 1 0.000001275 0.000000738 -0.000004845 38 1 -0.000000352 0.000001490 0.000001902 39 1 0.000000065 0.000002653 0.000000028 40 1 0.000000403 -0.000003519 -0.000001875 41 1 0.000000258 0.000002676 -0.000000508 42 1 -0.000000907 -0.000004759 0.000002874 43 1 0.000000202 -0.000003508 -0.000001336 44 1 -0.000001644 0.000000326 0.000006301 45 1 0.000000169 -0.000001383 -0.000000759 46 1 0.000000136 0.000003209 -0.000000051 47 1 -0.000000042 0.000000836 0.000000261 48 1 -0.000000059 0.000005482 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000054 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 5.14D-11 DEPred=-3.87D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.09080389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Quartic linear search produced a step of -0.83139. Iteration 1 RMS(Cart)= 0.00004850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 -0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00001 0.00000 0.00001 3.13521 D5 -2.87250 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12706 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96349 -0.00000 -0.00001 -0.00000 -0.00001 1.96348 D14 -2.24632 0.00000 -0.00001 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 -0.00001 -0.00000 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 -0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 0.00000 -0.00000 0.00000 -0.00000 -0.90842 D31 1.24179 0.00000 -0.00000 0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 0.00000 -0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 -0.00000 0.00000 -0.00000 1.23092 D36 1.18634 -0.00000 -0.00001 0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 -0.00001 0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00001 0.00000 -0.00000 -3.03396 D49 0.10964 -0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 0.00000 -0.00001 0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00001 0.00000 -0.00001 -0.93016 D53 2.21344 -0.00000 -0.00001 0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00002 0.00001 -0.00001 1.85360 D64 -1.27816 -0.00000 -0.00002 0.00001 -0.00001 -1.27818 D65 -2.27087 -0.00000 -0.00002 0.00001 -0.00001 -2.27088 D66 0.88054 -0.00000 -0.00002 0.00001 -0.00001 0.88052 D67 -0.17793 -0.00000 -0.00002 0.00001 -0.00001 -0.17795 D68 2.97347 -0.00000 -0.00002 0.00001 -0.00001 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 -0.00000 -0.00001 -0.00000 -0.00001 -3.13615 D87 3.14023 0.00000 0.00001 -0.00000 0.00001 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 -0.00006 -0.00001 -0.00007 -3.03719 D90 0.10467 -0.00000 -0.00006 -0.00001 -0.00007 0.10460 D91 0.11004 -0.00000 -0.00007 -0.00001 -0.00008 0.10996 D92 -3.03135 -0.00000 -0.00007 -0.00001 -0.00008 -3.03143 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00001 -0.00000 -0.00001 0.01225 D103 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00001 -0.00000 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00001 0.00000 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.881832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589739 2.604813 2 9 0 -3.553211 -0.922582 1.742784 3 9 0 -6.929471 -0.949144 -1.488812 4 8 0 -0.781926 0.296179 -1.225493 5 7 0 -2.162964 1.985912 0.796601 6 7 0 1.557649 -1.052113 0.242963 7 7 0 -1.952315 2.722403 -0.314885 8 7 0 -3.770011 3.465085 0.788672 9 7 0 8.637564 0.813696 -1.740341 10 6 0 -1.499930 -0.193388 -0.121941 11 6 0 -0.867509 -1.557388 0.270760 12 6 0 -1.362009 0.809636 1.042960 13 6 0 -2.968107 -0.399162 -0.485151 14 6 0 -0.773078 -2.484139 -0.937959 15 6 0 0.486263 -1.378409 0.890777 16 6 0 -3.928670 -0.756607 0.453167 17 6 0 -3.409645 -0.235974 -1.795241 18 6 0 2.649080 -0.943735 1.072458 19 6 0 -5.261913 -0.947334 0.151713 20 6 0 -4.738705 -0.418094 -2.151153 21 6 0 -3.256409 2.432410 1.429538 22 6 0 2.388546 -1.197905 2.391555 23 6 0 -5.642527 -0.770701 -1.166585 24 6 0 3.943394 -0.573157 0.490920 25 6 0 -2.940970 3.596734 -0.270619 26 6 0 5.117470 -0.564192 1.250500 27 6 0 4.009617 -0.218113 -0.859917 28 6 0 6.324764 -0.207204 0.682298 29 6 0 5.212695 0.139677 -1.438549 30 6 0 6.379301 0.147864 -0.669332 31 6 0 7.625302 0.515427 -1.260757 32 1 0 -1.527378 -1.994835 1.021246 33 1 0 -0.315928 1.101867 1.117531 34 1 0 -1.683427 0.381063 1.987342 35 1 0 -0.090134 -2.060871 -1.669905 36 1 0 -1.751064 -2.613702 -1.398590 37 1 0 -0.399891 -3.460440 -0.633897 38 1 0 -1.005501 1.237553 -1.313773 39 1 0 -2.679810 0.034323 -2.543596 40 1 0 -5.973246 -1.219428 0.915818 41 1 0 -5.075239 -0.290680 -3.168995 42 1 0 -3.627197 1.983671 2.335885 43 1 0 3.062514 -1.175409 3.230303 44 1 0 -3.059325 4.354098 -1.027027 45 1 0 5.093020 -0.845602 2.293885 46 1 0 3.100964 -0.226718 -1.443280 47 1 0 7.228189 -0.204197 1.274675 48 1 0 5.256846 0.414179 -2.482586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531204 4.239820 6.277936 0.000000 5 N 4.945552 3.359671 6.046259 2.975118 0.000000 6 N 2.557851 5.327958 8.662613 3.073738 4.835191 7 N 5.860533 4.481382 6.295271 2.843515 1.349886 8 N 7.010927 4.495437 5.886810 4.798695 2.184174 9 N 9.332349 12.796946 15.668550 9.447735 11.156235 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341407 2.383655 3.809159 12 C 3.549327 2.879531 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410600 2.824840 14 C 3.953262 4.165812 6.368738 2.795161 4.992178 15 C 1.744967 4.153438 7.799989 2.981803 4.283215 16 C 5.204052 1.353378 3.579548 3.718636 3.279798 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238445 9.915078 4.311586 5.640452 19 C 6.511872 2.334905 2.339247 4.849052 4.315472 20 C 7.345989 4.101542 2.349503 4.125910 4.593794 21 C 5.787720 3.382631 5.782998 4.211382 1.339997 22 C 1.711771 5.983409 10.096760 5.036587 5.778997 23 C 7.455129 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608439 11.058024 5.102006 6.627962 25 C 6.977620 4.985264 6.169047 4.057944 2.083026 26 C 4.699343 8.692037 12.360453 6.455513 7.727469 27 C 4.960116 8.029116 10.981510 4.832910 6.760365 28 C 6.069808 9.960462 13.451355 7.375508 8.767232 29 C 6.275436 9.385648 12.190991 6.000447 7.924949 30 C 6.751812 10.277109 13.379028 7.184322 8.859891 31 C 8.175441 11.663974 14.630051 8.410160 10.109659 32 H 2.791834 2.402986 6.047848 3.294280 4.037422 33 H 3.250100 3.869023 7.398556 2.521120 2.072697 34 H 3.180976 2.292465 6.432268 3.337995 2.055081 35 H 4.379218 4.993502 6.931470 2.496351 5.172691 36 H 4.822951 3.996981 5.440110 3.071905 5.113216 37 H 3.908816 4.693907 7.047901 3.822058 5.900635 38 H 5.136289 4.527644 6.317096 0.971578 2.520603 39 H 6.388345 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421270 42 H 5.646099 2.967078 5.842493 4.860720 2.124471 43 H 2.444568 6.785606 11.052647 6.066251 6.574380 44 H 7.932427 5.979894 6.581462 4.657535 3.120478 45 H 4.431103 8.664119 12.603960 6.942959 7.931496 46 H 4.882446 7.410350 10.056521 3.923989 6.133656 47 H 6.770410 10.815443 14.444070 8.406138 9.654993 48 H 7.094788 9.861936 12.302543 6.169358 8.262989 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006200 2.252428 0.000000 9 N 7.585508 10.854522 12.937299 0.000000 10 C 3.196773 2.956977 4.400785 10.315145 0.000000 11 C 2.477391 4.453807 5.823915 10.000649 1.553920 12 C 3.553943 2.418860 3.593681 10.379704 1.543397 13 C 4.630223 3.287094 4.147056 11.736189 1.526371 14 C 2.979524 5.374654 6.881579 10.003985 2.538058 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074235 4.237974 12.852531 2.558660 17 C 5.430872 3.614867 4.528168 12.092977 2.539440 18 C 1.375147 6.044678 7.792494 6.845608 4.382225 19 C 6.820978 4.963680 4.701162 14.137771 3.846536 20 C 6.765933 4.582420 4.965885 13.439146 3.828558 21 C 6.060117 2.197218 1.319437 12.415110 3.519534 22 C 2.308266 6.444897 7.889266 7.756890 4.737822 23 C 7.342245 5.152168 5.027050 14.379170 4.311112 24 C 2.445947 6.802163 8.711639 5.379324 5.490865 25 C 6.489462 1.320549 1.351569 11.998659 4.057551 26 C 3.731691 7.951981 9.769118 4.820246 6.768388 27 C 2.814968 6.669957 8.763926 4.822621 5.558806 28 C 4.861304 8.836686 10.742510 3.501494 7.865929 29 C 4.196094 7.698732 9.834015 3.503585 6.848629 30 C 5.051787 8.727526 10.776746 2.586531 7.905591 31 C 6.444747 9.874015 11.947962 1.159155 9.223295 32 H 3.318410 4.921194 5.907133 10.901388 2.133739 33 H 2.985765 2.712142 4.198051 9.402952 2.148450 34 H 3.949864 3.294604 3.911755 10.982060 2.193796 35 H 2.718795 5.308815 7.079710 9.189168 2.805568 36 H 4.010092 5.448756 6.768450 10.944745 2.747876 37 H 3.225041 6.382737 7.832260 10.058233 3.485084 38 H 3.773027 2.024603 4.126099 9.661797 1.926789 39 H 5.186648 3.566816 4.905372 11.372581 2.703402 40 H 7.562745 5.763727 5.178327 14.988814 4.705344 41 H 7.497762 5.193964 5.610037 13.831185 4.698599 42 H 6.362306 3.221417 2.146823 12.977243 3.912257 43 H 3.347241 7.273913 8.612731 7.729491 5.746112 44 H 7.221941 2.096436 2.142938 12.241751 4.891883 45 H 4.092404 8.317036 9.970005 5.620680 7.051850 46 H 2.430332 5.958710 8.113034 5.641334 4.786990 47 H 5.825668 9.765928 11.604320 3.480340 8.839158 48 H 4.823140 7.873934 10.074388 3.484221 7.183021 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480494 0.000000 16 C 3.169421 3.064102 1.389564 3.857117 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377673 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868141 5.811503 20 C 4.706359 4.807468 2.431242 4.633204 6.121751 21 C 4.792505 2.524201 3.430299 5.995368 5.368445 22 C 3.902421 4.462688 6.132467 4.768220 2.429731 23 C 5.048331 5.069752 2.784765 5.167173 6.493391 24 C 4.915482 5.510368 6.982251 5.285702 3.572124 25 C 5.581873 3.462156 4.001742 6.490155 6.151976 26 C 6.145429 6.626773 8.271413 6.570700 4.715976 27 C 5.182513 5.790645 6.990125 5.292932 4.101858 28 C 7.329472 7.762121 9.367884 7.628174 5.958463 29 C 6.539927 7.059282 8.253777 6.554729 5.483567 30 C 7.503860 7.955990 9.365212 7.626016 6.284214 31 C 8.875243 9.282534 10.661067 8.923810 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616620 34 H 2.714769 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149351 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431148 37 H 2.158397 4.687330 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747832 3.732112 39 H 3.706559 3.898858 2.123256 3.543494 4.880036 40 H 5.157409 5.039521 3.415613 5.663721 6.461514 41 H 5.580453 5.721830 3.413911 5.319527 6.971026 42 H 4.941631 2.860260 3.751071 6.231001 5.505677 43 H 4.934560 5.319894 7.125696 5.813686 3.485923 44 H 6.436923 4.441727 4.784916 7.210849 7.007910 45 H 6.334633 6.780267 8.538391 6.894978 4.845081 46 H 4.522985 5.212825 6.146655 4.512150 3.689292 47 H 8.269177 8.652922 10.348886 8.608958 6.854175 48 H 6.998265 7.509667 8.503006 6.866302 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740384 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402216 4.188431 6.811803 4.132500 4.810813 22 C 6.622635 7.216203 1.368392 7.975537 8.487756 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707620 1.466548 9.219151 9.076532 25 C 4.522278 4.151359 7.325870 5.119931 4.784047 26 C 9.083248 9.060682 2.503737 10.444411 10.427692 27 C 8.064152 7.478008 2.472178 9.355021 8.845361 28 C 10.270699 10.044788 3.769000 11.622410 11.422490 29 C 9.377977 8.637887 3.748474 10.650255 9.992461 30 C 10.408282 9.860957 4.259105 11.721409 11.230591 31 C 11.749462 11.073407 5.686460 13.046649 12.431128 32 H 2.760819 3.816951 4.306998 3.974934 4.781511 33 H 4.116699 4.454789 3.602470 5.440110 5.705746 34 H 2.947728 4.203391 4.621982 4.235532 5.205815 35 H 4.576341 3.790134 4.033837 5.595137 4.953739 36 H 3.408778 2.926058 5.315650 4.184051 3.783259 37 H 4.576537 4.561197 4.306004 5.529208 5.512099 38 H 3.955208 2.860595 4.879352 5.003841 4.168835 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338359 4.694715 7.039716 4.004209 5.209360 43 H 7.534224 8.247877 2.209275 8.878391 9.507503 44 H 5.391293 4.667080 8.066025 5.860546 5.182450 45 H 9.207988 9.454518 2.733927 10.574681 10.798330 46 H 7.300208 6.520123 2.654666 8.544062 7.873889 47 H 11.200693 11.071988 4.642849 12.562482 12.449442 48 H 9.714066 8.717982 4.613319 10.928748 10.035615 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763753 8.794373 0.000000 24 C 7.858218 2.533826 9.730171 0.000000 25 C 2.084631 7.647186 5.213027 8.084700 0.000000 26 C 8.895703 3.025000 11.030072 1.398391 9.195953 27 C 8.066102 3.762969 9.672811 1.398286 7.950533 28 C 9.966183 4.404187 12.122375 2.416914 10.061403 29 C 9.230832 4.943141 10.896724 2.417045 8.932947 30 C 10.122811 5.206367 12.067120 2.792795 9.945910 31 C 11.372077 6.610484 13.330352 4.220170 11.050834 32 H 4.770403 4.224607 4.818668 5.677302 5.910397 33 H 3.242549 3.771772 6.090678 4.619542 3.878423 34 H 2.644511 4.386056 5.191174 5.900078 4.125571 35 H 6.310422 4.835702 5.722495 4.811632 6.487971 36 H 5.977259 5.788441 4.312072 6.337264 6.423216 37 H 6.866086 4.695509 5.916391 5.335329 7.509511 38 H 3.744333 5.583947 5.055370 5.570201 3.224895 39 H 4.676439 7.180691 3.364805 7.310550 4.233839 40 H 4.580506 8.491043 2.155722 9.946755 5.813583 41 H 5.645341 9.351516 2.135856 9.737068 5.297893 42 H 1.077179 6.805489 4.890339 8.200921 3.141137 43 H 7.495859 1.076215 9.760848 2.939877 8.430398 44 H 3.125130 8.496512 5.740729 8.695980 1.076922 45 H 9.011405 2.729073 11.279736 2.155586 9.531842 46 H 7.465938 4.019540 8.764766 2.137951 7.245611 47 H 10.812145 5.065276 13.112438 3.397100 10.965710 48 H 9.584022 5.880749 11.042288 3.397311 9.067835 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684650 4.935888 6.782469 6.166443 6.994933 34 H 6.905696 6.393484 8.135129 7.703992 8.492343 35 H 6.155318 4.567252 7.079538 5.745949 6.908925 36 H 7.641657 6.262144 8.679881 7.488433 8.617476 37 H 6.510028 5.477912 7.585308 6.716355 7.679750 38 H 6.878412 5.241789 7.733331 6.315604 7.492531 39 H 8.692005 6.902675 9.568025 7.970186 9.251662 40 H 11.115094 10.188887 12.341807 11.511537 12.528672 41 H 11.112968 9.373991 12.033266 10.441323 11.732311 42 H 9.172724 8.566325 10.323556 9.787254 10.608087 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810029 8.420390 10.573003 9.292847 10.339633 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310433 3.326627 0.000000 34 H 9.860052 2.569549 1.773748 0.000000 35 H 8.144487 3.051610 4.221812 4.677294 0.000000 36 H 9.885680 2.507716 4.711256 4.520810 1.771418 37 H 8.977984 2.481677 4.887657 4.824469 1.768631 38 H 8.661122 4.021567 2.530842 3.477142 3.441559 39 H 10.395791 4.260713 4.486807 4.652140 3.443777 40 H 13.880479 4.514212 6.118362 4.702370 6.481127 41 H 12.868369 5.748876 6.554734 6.208336 5.498374 42 H 11.904214 4.686792 3.636821 2.543241 6.701902 43 H 6.621750 5.159312 4.589516 5.146991 5.893663 44 H 11.355672 6.844796 4.764699 5.173443 7.097973 45 H 4.571688 6.838861 5.867978 6.893396 6.637288 46 H 4.588434 5.533686 4.471917 5.918527 3.687626 47 H 2.665328 8.940390 7.657950 8.959203 8.104051 48 H 2.666965 8.006615 6.670050 8.255224 5.947816 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785408 0.000000 39 H 3.030783 4.588938 2.400737 0.000000 40 H 5.012715 6.203711 5.973803 4.938234 0.000000 41 H 4.425032 6.191363 4.726533 2.496964 4.284237 42 H 6.213052 6.990955 4.555215 5.339178 4.216679 43 H 6.831242 5.669361 6.558945 8.232597 9.327579 44 H 7.099284 8.264027 3.743430 4.593959 6.582535 45 H 7.975088 6.751397 7.385573 9.197412 11.158004 46 H 5.407575 4.834051 4.361641 5.890347 9.428261 47 H 9.673626 8.510780 8.750563 10.620948 13.245277 48 H 7.710636 7.101337 6.423476 7.945975 11.846214 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.390225 7.451980 0.000000 44 H 5.497808 4.153381 9.283168 0.000000 45 H 11.556145 9.167809 2.260223 10.223799 0.000000 46 H 8.356583 8.027207 4.769053 7.688062 4.279919 47 H 13.081591 11.124403 4.703252 11.485157 2.451354 48 H 10.378822 10.227765 6.322893 9.316668 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463471400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065152162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1286 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 2779. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003561 -0.000002097 2 9 0.000000211 -0.000003813 -0.000001343 3 9 0.000000389 -0.000000407 -0.000001576 4 8 -0.000000124 0.000001475 0.000000553 5 7 -0.000000751 -0.000001994 0.000002796 6 7 0.000000341 0.000000135 -0.000001245 7 7 -0.000001064 -0.000000222 0.000004016 8 7 -0.000001325 -0.000002433 0.000004883 9 7 -0.000000235 0.000005665 0.000001782 10 6 0.000000082 -0.000000381 -0.000000256 11 6 0.000000512 -0.000000660 -0.000002079 12 6 -0.000000364 -0.000002030 0.000001227 13 6 0.000000115 -0.000000368 -0.000000558 14 6 0.000000932 0.000001014 -0.000003451 15 6 0.000000384 -0.000001108 -0.000001820 16 6 0.000000276 -0.000002073 -0.000001152 17 6 0.000000125 0.000001300 -0.000000375 18 6 0.000000351 -0.000000621 -0.000001021 19 6 0.000000270 -0.000002158 -0.000001484 20 6 0.000000273 0.000001349 -0.000000696 21 6 -0.000001040 -0.000003173 0.000003463 22 6 0.000000230 -0.000002399 -0.000001493 23 6 0.000000284 -0.000000408 -0.000001264 24 6 0.000000094 0.000000767 -0.000000446 25 6 -0.000001387 -0.000000778 0.000005184 26 6 0.000000087 -0.000000012 -0.000000430 27 6 0.000000063 0.000002812 0.000000114 28 6 -0.000000015 0.000001350 0.000000248 29 6 -0.000000084 0.000003952 0.000000598 30 6 -0.000000049 0.000003285 0.000000735 31 6 -0.000000102 0.000004643 0.000001253 32 1 0.000000647 -0.000002003 -0.000002800 33 1 -0.000000516 -0.000001714 0.000001733 34 1 -0.000000307 -0.000003482 0.000000618 35 1 0.000000814 0.000002355 -0.000002802 36 1 0.000000995 0.000001361 -0.000003683 37 1 0.000001264 0.000000756 -0.000004834 38 1 -0.000000427 0.000001510 0.000001857 39 1 0.000000087 0.000002672 0.000000071 40 1 0.000000359 -0.000003511 -0.000001901 41 1 0.000000232 0.000002678 -0.000000529 42 1 -0.000000902 -0.000004701 0.000002838 43 1 0.000000218 -0.000003476 -0.000001355 44 1 -0.000001586 0.000000332 0.000006261 45 1 0.000000156 -0.000001431 -0.000000782 46 1 0.000000135 0.000003186 -0.000000016 47 1 -0.000000024 0.000000830 0.000000249 48 1 -0.000000053 0.000005491 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000025 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -6.82D-11 DEPred=-8.88D-12 R= 7.68D+00 Trust test= 7.68D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.29485607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87250 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 -0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 0.00000 0.00000 1.85360 D64 -1.27818 -0.00000 0.00000 0.00000 0.00000 -1.27817 D65 -2.27088 0.00000 0.00000 0.00000 0.00000 -2.27088 D66 0.88052 0.00000 0.00000 0.00000 0.00000 0.88053 D67 -0.17795 0.00000 0.00000 0.00000 0.00000 -0.17794 D68 2.97346 0.00000 0.00000 0.00000 0.00000 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00004 0.00004 -3.03715 D90 0.10460 0.00000 0.00000 0.00004 0.00004 0.10464 D91 0.10996 0.00000 0.00000 0.00004 0.00004 0.11000 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.400471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589737 2.604818 2 9 0 -3.553211 -0.922573 1.742786 3 9 0 -6.929472 -0.949140 -1.488809 4 8 0 -0.781923 0.296167 -1.225497 5 7 0 -2.162958 1.985911 0.796591 6 7 0 1.557648 -1.052120 0.242966 7 7 0 -1.952314 2.722395 -0.314900 8 7 0 -3.769998 3.465092 0.788665 9 7 0 8.637556 0.813716 -1.740338 10 6 0 -1.499928 -0.193393 -0.121944 11 6 0 -0.867510 -1.557394 0.270765 12 6 0 -1.362005 0.809635 1.042954 13 6 0 -2.968105 -0.399165 -0.485152 14 6 0 -0.773080 -2.484151 -0.937950 15 6 0 0.486262 -1.378414 0.890781 16 6 0 -3.928669 -0.756603 0.453168 17 6 0 -3.409644 -0.235984 -1.795242 18 6 0 2.649078 -0.943737 1.072461 19 6 0 -5.261913 -0.947327 0.151715 20 6 0 -4.738704 -0.418102 -2.151153 21 6 0 -3.256396 2.432419 1.429533 22 6 0 2.388543 -1.197899 2.391559 23 6 0 -5.642527 -0.770700 -1.166584 24 6 0 3.943391 -0.573156 0.490922 25 6 0 -2.940964 3.596730 -0.270633 26 6 0 5.117474 -0.564230 1.250491 27 6 0 4.009605 -0.218072 -0.859905 28 6 0 6.324767 -0.207236 0.682290 29 6 0 5.212682 0.139723 -1.438536 30 6 0 6.379295 0.147875 -0.669330 31 6 0 7.625294 0.515442 -1.260754 32 1 0 -1.527381 -1.994835 1.021252 33 1 0 -0.315923 1.101865 1.117523 34 1 0 -1.683423 0.381066 1.987337 35 1 0 -0.090134 -2.060889 -1.669897 36 1 0 -1.751066 -2.613713 -1.398582 37 1 0 -0.399897 -3.460451 -0.633882 38 1 0 -1.005500 1.237540 -1.313784 39 1 0 -2.679808 0.034308 -2.543599 40 1 0 -5.973247 -1.219415 0.915822 41 1 0 -5.075237 -0.290692 -3.168996 42 1 0 -3.627180 1.983687 2.335885 43 1 0 3.062511 -1.175393 3.230308 44 1 0 -3.059321 4.354090 -1.027045 45 1 0 5.093031 -0.845675 2.293867 46 1 0 3.100947 -0.226650 -1.443259 47 1 0 7.228198 -0.204258 1.274658 48 1 0 5.256826 0.414257 -2.482565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531205 4.239820 6.277935 0.000000 5 N 4.945551 3.359668 6.046258 2.975119 0.000000 6 N 2.557851 5.327957 8.662612 3.073737 4.835188 7 N 5.860535 4.481376 6.295263 2.843516 1.349886 8 N 7.010924 4.495436 5.886817 4.798700 2.184174 9 N 9.332348 12.796939 15.668544 9.447725 11.156216 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549326 2.879530 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165813 6.368741 2.795162 4.992179 15 C 1.744967 4.153438 7.799989 2.981804 4.283214 16 C 5.204052 1.353377 3.579548 3.718635 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238443 9.915077 4.311583 5.640446 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101543 2.349503 4.125910 4.593794 21 C 5.787717 3.382632 5.783005 4.211386 1.339997 22 C 1.711771 5.983406 10.096759 5.036585 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608435 11.058021 5.102001 6.627952 25 C 6.977620 4.985259 6.169042 4.057947 2.083026 26 C 4.699344 8.692039 12.360454 6.455516 7.727479 27 C 4.960115 8.029103 10.981501 4.832892 6.760329 28 C 6.069808 9.960462 13.451354 7.375508 8.767236 29 C 6.275435 9.385636 12.190982 6.000429 7.924914 30 C 6.751811 10.277102 13.379023 7.184314 8.859875 31 C 8.175441 11.663967 14.630045 8.410151 10.109641 32 H 2.791835 2.402987 6.047848 3.294280 4.037421 33 H 3.250100 3.869022 7.398555 2.521121 2.072698 34 H 3.180974 2.292463 6.432267 3.337995 2.055081 35 H 4.379217 4.993503 6.931473 2.496353 5.172693 36 H 4.822952 3.996983 5.440113 3.071905 5.113217 37 H 3.908816 4.693908 7.047902 3.822059 5.900636 38 H 5.136292 4.527642 6.317092 0.971578 2.520606 39 H 6.388345 4.477896 4.487694 2.325495 3.902917 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749119 5.421271 42 H 5.646094 2.967084 5.842507 4.860726 2.124471 43 H 2.444569 6.785603 11.052645 6.066248 6.574370 44 H 7.932427 5.979888 6.581454 4.657538 3.120478 45 H 4.431104 8.664127 12.603964 6.942969 7.931525 46 H 4.882444 7.410331 10.056508 3.923957 6.133600 47 H 6.770411 10.815447 14.444071 8.406143 9.655009 48 H 7.094786 9.861920 12.302530 6.169332 8.262939 6 7 8 9 10 6 N 0.000000 7 N 5.184400 0.000000 8 N 7.006197 2.252428 0.000000 9 N 7.585508 10.854504 12.937273 0.000000 10 C 3.196770 2.956976 4.400789 10.315137 0.000000 11 C 2.477391 4.453806 5.823918 10.000648 1.553921 12 C 3.553939 2.418860 3.593681 10.379689 1.543397 13 C 4.630221 3.287089 4.147062 11.736181 1.526371 14 C 2.979525 5.374653 6.881584 10.003990 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498290 4.074228 4.237977 12.852524 2.558660 17 C 5.430871 3.614862 4.528178 12.092969 2.539440 18 C 1.375147 6.044675 7.792487 6.845608 4.382222 19 C 6.820977 4.963671 4.701165 14.137764 3.846536 20 C 6.765932 4.582414 4.965896 13.439139 3.828558 21 C 6.060113 2.197218 1.319437 12.415086 3.519538 22 C 2.308266 6.444894 7.889257 7.756889 4.737820 23 C 7.342244 5.152160 5.027057 14.379163 4.311112 24 C 2.445947 6.802157 8.711628 5.379324 5.490860 25 C 6.489460 1.320549 1.351569 11.998638 4.057552 26 C 3.731689 7.951996 9.769128 4.820246 6.768390 27 C 2.814969 6.669921 8.763886 4.822622 5.558790 28 C 4.861302 8.836696 10.742513 3.501494 7.865929 29 C 4.196095 7.698696 9.833973 3.503586 6.848614 30 C 5.051787 8.727513 10.776726 2.586531 7.905583 31 C 6.444747 9.873999 11.947939 1.159155 9.223287 32 H 3.318410 4.921192 5.907134 10.901389 2.133739 33 H 2.985761 2.712145 4.198050 9.402935 2.148450 34 H 3.949860 3.294604 3.911755 10.982046 2.193795 35 H 2.718795 5.308816 7.079717 9.189172 2.805569 36 H 4.010092 5.448753 6.768457 10.944749 2.747876 37 H 3.225044 6.382737 7.832265 10.058245 3.485085 38 H 3.773028 2.024604 4.126103 9.661785 1.926788 39 H 5.186646 3.566813 4.905383 11.372573 2.703401 40 H 7.562744 5.763718 5.178328 14.988808 4.705344 41 H 7.497761 5.193959 5.610049 13.831178 4.698599 42 H 6.362301 3.221417 2.146823 12.977217 3.912263 43 H 3.347241 7.273906 8.612717 7.729489 5.746108 44 H 7.221941 2.096436 2.142938 12.241730 4.891883 45 H 4.092401 8.317071 9.970036 5.620680 7.051859 46 H 2.430335 5.958649 8.112972 5.641334 4.786965 47 H 5.825666 9.765950 11.604336 3.480340 8.839162 48 H 4.823142 7.873879 10.074328 3.484222 7.183001 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868241 3.845097 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377667 5.854525 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811503 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430306 5.995373 5.368444 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510360 6.982247 5.285705 3.572124 25 C 5.581874 3.462156 4.001741 6.490157 6.151977 26 C 6.145427 6.626780 8.271414 6.570693 4.715974 27 C 5.182513 5.790617 6.990113 5.292946 4.101858 28 C 7.329470 7.762124 9.367883 7.628169 5.958462 29 C 6.539927 7.059255 8.253764 6.554742 5.483567 30 C 7.503859 7.955977 9.365205 7.626020 6.284214 31 C 8.875242 9.282519 10.661059 8.923814 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714767 1.085744 2.893505 4.194698 3.000956 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728507 38 H 3.215819 2.421655 2.686495 3.747833 3.732114 39 H 3.706559 3.898858 2.123256 3.543494 4.880035 40 H 5.157410 5.039520 3.415613 5.663723 6.461514 41 H 5.580453 5.721830 3.413911 5.319528 6.971026 42 H 4.941635 2.860260 3.751082 6.231008 5.505675 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436923 4.441727 4.784914 7.210851 7.007911 45 H 6.334629 6.780289 8.538398 6.894962 4.845078 46 H 4.522986 5.212780 6.146635 4.512176 3.689293 47 H 8.269175 8.652933 10.348890 8.608948 6.854174 48 H 6.998266 7.509629 8.502988 6.866322 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402220 4.188441 6.811795 4.132505 4.810823 22 C 6.622633 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707616 1.466548 9.219147 9.076528 25 C 4.522274 4.151360 7.325866 5.119925 4.784046 26 C 9.083250 9.060683 2.503737 10.444412 10.427693 27 C 8.064141 7.477996 2.472177 9.355011 8.845351 28 C 10.270699 10.044787 3.768999 11.622409 11.422489 29 C 9.377966 8.637875 3.748474 10.650245 9.992451 30 C 10.408276 9.860951 4.259104 11.721404 11.230585 31 C 11.749455 11.073400 5.686460 13.046642 12.431121 32 H 2.760819 3.816950 4.306999 3.974934 4.781510 33 H 4.116698 4.454790 3.602464 5.440109 5.705746 34 H 2.947727 4.203391 4.621976 4.235531 5.205815 35 H 4.576343 3.790137 4.033837 5.595140 4.953742 36 H 3.408781 2.926058 5.315650 4.184055 3.783260 37 H 4.576539 4.561198 4.306008 5.529210 5.512100 38 H 3.955205 2.860591 4.879352 5.003837 4.168831 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338369 4.694729 7.039706 4.004222 5.209375 43 H 7.534221 8.247874 2.209274 8.878388 9.507500 44 H 5.391287 4.667079 8.066022 5.860538 5.182447 45 H 9.207995 9.454523 2.733926 10.574687 10.798334 46 H 7.300191 6.520105 2.654665 8.544047 7.873874 47 H 11.200696 11.071990 4.642849 12.562484 12.449443 48 H 9.714050 8.717966 4.613319 10.928734 10.035600 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763761 8.794372 0.000000 24 C 7.858206 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213024 8.084692 0.000000 26 C 8.895710 3.025002 11.030073 1.398391 9.195968 27 C 8.066065 3.762967 9.672802 1.398286 7.950494 28 C 9.966185 4.404188 12.122374 2.416914 10.061411 29 C 9.230794 4.943139 10.896715 2.417045 8.932907 30 C 10.122792 5.206366 12.067114 2.792794 9.945893 31 C 11.372055 6.610484 13.330346 4.220170 11.050814 32 H 4.770405 4.224608 4.818668 5.677302 5.910396 33 H 3.242547 3.771765 6.090678 4.619532 3.878424 34 H 2.644511 4.386050 5.191174 5.900070 4.125571 35 H 6.310428 4.835702 5.722498 4.811632 6.487975 36 H 5.977265 5.788442 4.312075 6.337265 6.423218 37 H 6.866090 4.695513 5.916393 5.335335 7.509513 38 H 3.744337 5.583947 5.055365 5.570197 3.224897 39 H 4.676449 7.180689 3.364805 7.310546 4.233843 40 H 4.580509 8.491042 2.155722 9.946753 5.813576 41 H 5.645351 9.351514 2.135856 9.737065 5.297894 42 H 1.077179 6.805477 4.890354 8.200907 3.141137 43 H 7.495844 1.076215 9.760846 2.939876 8.430389 44 H 3.125130 8.496508 5.740723 8.695973 1.076922 45 H 9.011432 2.729076 11.279740 2.155586 9.531878 46 H 7.465882 4.019536 8.764752 2.137951 7.245548 47 H 10.812158 5.065278 13.112440 3.397100 10.965732 48 H 9.583968 5.880746 11.042275 3.397311 9.067775 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684659 4.935853 6.782473 6.166411 6.994918 34 H 6.905702 6.393459 8.135131 7.703967 8.492330 35 H 6.155309 4.567265 7.079531 5.745961 6.908927 36 H 7.641649 6.262156 8.679875 7.488444 8.617479 37 H 6.510019 5.477938 7.585303 6.716380 7.679760 38 H 6.878422 5.241764 7.733337 6.315580 7.492522 39 H 8.692006 6.902663 9.568023 7.970174 9.251655 40 H 11.115096 10.188877 12.341807 11.511527 12.528666 41 H 11.112968 9.373982 12.033265 10.441314 11.732305 42 H 9.172727 8.566289 10.323554 9.787217 10.608066 43 H 2.918231 4.306192 4.251122 5.305740 5.287653 44 H 9.810046 8.420351 10.573014 9.292806 10.339617 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310417 3.326627 0.000000 34 H 9.860039 2.569548 1.773748 0.000000 35 H 8.144490 3.051610 4.221812 4.677293 0.000000 36 H 9.885684 2.507716 4.711256 4.520810 1.771418 37 H 8.977995 2.481677 4.887658 4.824467 1.768631 38 H 8.661111 4.021567 2.530846 3.477144 3.441561 39 H 10.395783 4.260712 4.486808 4.652140 3.443779 40 H 13.880473 4.514213 6.118361 4.702369 6.481130 41 H 12.868362 5.748875 6.554734 6.208336 5.498377 42 H 11.904190 4.686796 3.636817 2.543240 6.701909 43 H 6.621749 5.159314 4.589507 5.146982 5.893664 44 H 11.355652 6.844794 4.764701 5.173443 7.097977 45 H 4.571688 6.838857 5.868004 6.893415 6.637271 46 H 4.588434 5.533689 4.471863 5.918488 3.687654 47 H 2.665328 8.940388 7.657963 8.959213 8.104039 48 H 2.666965 8.006617 6.670005 8.255191 5.947836 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785409 0.000000 39 H 3.030782 4.588938 2.400733 0.000000 40 H 5.012718 6.203713 5.973800 4.938234 0.000000 41 H 4.425032 6.191364 4.726528 2.496964 4.284237 42 H 6.213062 6.990960 4.555220 5.339191 4.216690 43 H 6.831245 5.669367 6.558943 8.232594 9.327577 44 H 7.099285 8.264028 3.743432 4.593961 6.582526 45 H 7.975073 6.751372 7.385594 9.197416 11.158010 46 H 5.407596 4.834094 4.361596 5.890329 9.428247 47 H 9.673616 8.510766 8.750576 10.620950 13.245280 48 H 7.710653 7.101373 6.423439 7.945958 11.846200 41 42 43 44 45 41 H 0.000000 42 H 6.129714 0.000000 43 H 10.390223 7.451962 0.000000 44 H 5.497806 4.153381 9.283160 0.000000 45 H 11.556148 9.167831 2.260232 10.223837 0.000000 46 H 8.356570 8.027155 4.769048 7.687998 4.279918 47 H 13.081592 11.124411 4.703256 11.485182 2.451355 48 H 10.378809 10.227714 6.322889 9.316605 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468056220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069736960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2250 2030. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000003405 -0.000001988 2 9 0.000000177 -0.000003797 -0.000001410 3 9 0.000000310 -0.000000426 -0.000001622 4 8 -0.000000076 0.000001440 0.000000549 5 7 -0.000001056 -0.000001922 0.000003072 6 7 0.000000263 0.000000256 -0.000001225 7 7 -0.000000960 -0.000000398 0.000003888 8 7 -0.000001501 -0.000002730 0.000004901 9 7 -0.000000362 0.000005631 0.000001827 10 6 0.000000036 -0.000000393 -0.000000160 11 6 0.000000514 -0.000000785 -0.000002147 12 6 -0.000000402 -0.000001997 0.000001217 13 6 0.000000095 -0.000000453 -0.000000460 14 6 0.000000916 0.000001098 -0.000003404 15 6 0.000000569 -0.000001057 -0.000001925 16 6 0.000000205 -0.000002087 -0.000001189 17 6 0.000000183 0.000001343 -0.000000346 18 6 0.000000169 -0.000000515 -0.000001156 19 6 0.000000276 -0.000002152 -0.000001552 20 6 0.000000156 0.000001348 -0.000000754 21 6 -0.000000790 -0.000003231 0.000003438 22 6 0.000000262 -0.000002644 -0.000001399 23 6 0.000000435 -0.000000416 -0.000001025 24 6 0.000000095 0.000000748 -0.000000503 25 6 -0.000001264 -0.000000448 0.000005202 26 6 0.000000103 0.000000105 -0.000000349 27 6 0.000000075 0.000002663 0.000000101 28 6 0.000000016 0.000001354 0.000000242 29 6 -0.000000061 0.000003964 0.000000573 30 6 -0.000000204 0.000003259 0.000000758 31 6 0.000000167 0.000004702 0.000001158 32 1 0.000000651 -0.000002013 -0.000002797 33 1 -0.000000489 -0.000001718 0.000001709 34 1 -0.000000263 -0.000003437 0.000000605 35 1 0.000000805 0.000002361 -0.000002813 36 1 0.000000980 0.000001356 -0.000003711 37 1 0.000001263 0.000000763 -0.000004830 38 1 -0.000000404 0.000001518 0.000001892 39 1 0.000000093 0.000002664 0.000000014 40 1 0.000000398 -0.000003507 -0.000001929 41 1 0.000000238 0.000002684 -0.000000553 42 1 -0.000000865 -0.000004667 0.000002730 43 1 0.000000233 -0.000003534 -0.000001341 44 1 -0.000001601 0.000000366 0.000006215 45 1 0.000000153 -0.000001394 -0.000000765 46 1 0.000000127 0.000003186 -0.000000017 47 1 -0.000000016 0.000000857 0.000000264 48 1 -0.000000046 0.000005461 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000047 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 8.19D-12 DEPred=-8.40D-12 R=-9.74D-01 Trust test=-9.74D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.51698425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 -0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00002 -0.00002 1.85358 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00007 -0.00007 -3.03722 D90 0.10464 -0.00000 0.00000 -0.00007 -0.00007 0.10457 D91 0.11000 -0.00000 0.00000 -0.00008 -0.00008 0.10993 D92 -3.03139 -0.00000 0.00000 -0.00008 -0.00008 -3.03147 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.140862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589713 2.604813 2 9 0 -3.553217 -0.922609 1.742776 3 9 0 -6.929465 -0.949146 -1.488833 4 8 0 -0.781926 0.296197 -1.225479 5 7 0 -2.162980 1.985908 0.796620 6 7 0 1.557654 -1.052111 0.242959 7 7 0 -1.952324 2.722412 -0.314855 8 7 0 -3.770035 3.465073 0.788691 9 7 0 8.637579 0.813651 -1.740357 10 6 0 -1.499932 -0.193382 -0.121934 11 6 0 -0.867505 -1.557382 0.270758 12 6 0 -1.362022 0.809634 1.042975 13 6 0 -2.968107 -0.399159 -0.485152 14 6 0 -0.773072 -2.484126 -0.937966 15 6 0 0.486267 -1.378401 0.890774 16 6 0 -3.928671 -0.756621 0.453158 17 6 0 -3.409642 -0.235957 -1.795241 18 6 0 2.649083 -0.943724 1.072455 19 6 0 -5.261912 -0.947349 0.151698 20 6 0 -4.738699 -0.418078 -2.151159 21 6 0 -3.256433 2.432395 1.429552 22 6 0 2.388546 -1.197879 2.391554 23 6 0 -5.642523 -0.770701 -1.166599 24 6 0 3.943398 -0.573155 0.490915 25 6 0 -2.940983 3.596738 -0.270589 26 6 0 5.117467 -0.564148 1.250506 27 6 0 4.009632 -0.218165 -0.859936 28 6 0 6.324764 -0.207171 0.682302 29 6 0 5.212713 0.139612 -1.438570 30 6 0 6.379311 0.147842 -0.669342 31 6 0 7.625315 0.515392 -1.260770 32 1 0 -1.527372 -1.994836 1.021242 33 1 0 -0.315942 1.101870 1.117554 34 1 0 -1.683443 0.381053 1.987352 35 1 0 -0.090131 -2.060851 -1.669911 36 1 0 -1.751058 -2.613690 -1.398597 37 1 0 -0.399881 -3.460427 -0.633911 38 1 0 -1.005500 1.237572 -1.313751 39 1 0 -2.679805 0.034354 -2.543590 40 1 0 -5.973246 -1.219457 0.915798 41 1 0 -5.075231 -0.290652 -3.169001 42 1 0 -3.627228 1.983643 2.335890 43 1 0 3.062513 -1.175377 3.230303 44 1 0 -3.059335 4.354110 -1.026990 45 1 0 5.093010 -0.845511 2.293904 46 1 0 3.100986 -0.226802 -1.443307 47 1 0 7.228182 -0.204130 1.274688 48 1 0 5.256871 0.414071 -2.482618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531189 4.239820 6.277935 0.000000 5 N 4.945533 3.359678 6.046256 2.975117 0.000000 6 N 2.557852 5.327966 8.662615 3.073740 4.835207 7 N 5.860511 4.481392 6.295276 2.843517 1.349886 8 N 7.010910 4.495446 5.886802 4.798693 2.184174 9 N 9.332350 12.796965 15.668554 9.447747 11.156278 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383654 3.809159 12 C 3.549309 2.879534 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410599 2.824839 14 C 3.953270 4.165803 6.368735 2.795163 4.992178 15 C 1.744968 4.153442 7.799991 2.981798 4.283218 16 C 5.204051 1.353378 3.579548 3.718636 3.279801 17 C 6.195069 3.606891 3.604398 2.740932 3.634363 18 C 2.534874 6.238453 9.915080 4.311581 5.640460 19 C 6.511873 2.334905 2.339247 4.849052 4.315473 20 C 7.345988 4.101542 2.349503 4.125910 4.593787 21 C 5.787706 3.382638 5.782988 4.211379 1.339997 22 C 1.711771 5.983413 10.096762 5.036574 5.778988 23 C 7.455130 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608450 11.058026 5.102006 6.627980 25 C 6.977599 4.985275 6.169050 4.057944 2.083026 26 C 4.699343 8.692041 12.360452 6.455504 7.727465 27 C 4.960118 8.029136 10.981516 4.832930 6.760419 28 C 6.069807 9.960470 13.451355 7.375503 8.767238 29 C 6.275438 9.385669 12.190997 6.000468 7.925007 30 C 6.751812 10.277124 13.379031 7.184331 8.859926 31 C 8.175442 11.663992 14.630055 8.410172 10.109698 32 H 2.791836 2.402983 6.047856 3.294280 4.037422 33 H 3.250075 3.869025 7.398554 2.521121 2.072697 34 H 3.180964 2.292467 6.432265 3.337995 2.055081 35 H 4.379225 4.993495 6.931462 2.496352 5.172692 36 H 4.822958 3.996968 5.440106 3.071910 5.113215 37 H 3.908831 4.693899 7.047900 3.822059 5.900636 38 H 5.136269 4.527648 6.317100 0.971578 2.520602 39 H 6.388340 4.477897 4.487694 2.325495 3.902907 40 H 6.928411 2.574598 2.601859 5.816535 4.980632 41 H 8.294218 5.180873 2.587424 4.749119 5.421261 42 H 5.646089 2.967080 5.842476 4.860716 2.124471 43 H 2.444567 6.785610 11.052649 6.066237 6.574368 44 H 7.932405 5.979906 6.581469 4.657536 3.120478 45 H 4.431102 8.664117 12.603957 6.942940 7.931468 46 H 4.882449 7.410377 10.056530 3.924026 6.133735 47 H 6.770409 10.815446 14.444067 8.406129 9.654986 48 H 7.094789 9.861963 12.302551 6.169389 8.263067 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006215 2.252428 0.000000 9 N 7.585509 10.854560 12.937350 0.000000 10 C 3.196779 2.956980 4.400784 10.315161 0.000000 11 C 2.477391 4.453809 5.823915 10.000650 1.553920 12 C 3.553959 2.418860 3.593681 10.379738 1.543397 13 C 4.630227 3.287099 4.147054 11.736200 1.526371 14 C 2.979519 5.374657 6.881576 10.003975 2.538058 15 C 1.293832 4.921071 6.448703 8.841484 2.524843 16 C 5.498296 4.074243 4.237976 12.852544 2.558660 17 C 5.430874 3.614867 4.528157 12.092982 2.539440 18 C 1.375147 6.044679 7.792502 6.845609 4.382226 19 C 6.820981 4.963688 4.701162 14.137781 3.846536 20 C 6.765934 4.582420 4.965873 13.439150 3.828558 21 C 6.060133 2.197217 1.319437 12.415159 3.519533 22 C 2.308266 6.444881 7.889259 7.756891 4.737816 23 C 7.342247 5.152172 5.027043 14.379175 4.311112 24 C 2.445947 6.802174 8.711659 5.379325 5.490870 25 C 6.489473 1.320549 1.351569 11.998704 4.057553 26 C 3.731693 7.951967 9.769114 4.820246 6.768385 27 C 2.814967 6.670010 8.763985 4.822622 5.558827 28 C 4.861305 8.836683 10.742516 3.501495 7.865930 29 C 4.196094 7.698789 9.834081 3.503586 6.848651 30 C 5.051788 8.727555 10.776786 2.586532 7.905603 31 C 6.444748 9.874050 11.948009 1.159155 9.223310 32 H 3.318409 4.921196 5.907133 10.901388 2.133739 33 H 2.985785 2.712140 4.198051 9.402993 2.148451 34 H 3.949883 3.294604 3.911756 10.982097 2.193796 35 H 2.718791 5.308818 7.079707 9.189159 2.805568 36 H 4.010089 5.448761 6.768446 10.944736 2.747876 37 H 3.225031 6.382740 7.832259 10.058212 3.485085 38 H 3.773029 2.024604 4.126097 9.661815 1.926789 39 H 5.186649 3.566812 4.905358 11.372585 2.703402 40 H 7.562749 5.763736 5.178331 14.988826 4.705343 41 H 7.497763 5.193962 5.610020 13.831184 4.698599 42 H 6.362324 3.221417 2.146823 12.977294 3.912253 43 H 3.347241 7.273892 8.612721 7.729493 5.746104 44 H 7.221951 2.096436 2.142938 12.241795 4.891886 45 H 4.092407 8.316997 9.969973 5.620680 7.051839 46 H 2.430330 5.958793 8.113118 5.641334 4.787023 47 H 5.825670 9.765910 11.604311 3.480341 8.839154 48 H 4.823139 7.874017 10.074478 3.484222 7.183051 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857111 4.479932 17 C 3.532276 3.652598 1.392092 3.569409 4.868055 18 C 3.658646 4.377682 5.854529 4.257438 2.213533 19 C 4.438145 4.369269 2.442875 4.868135 5.811506 20 C 4.706362 4.807465 2.431242 4.633205 6.121752 21 C 4.792505 2.524201 3.430294 5.995365 5.368449 22 C 3.902420 4.462682 6.132464 4.768225 2.429731 23 C 5.048332 5.069750 2.784765 5.167170 6.493393 24 C 4.915482 5.510386 6.982255 5.285698 3.572124 25 C 5.581875 3.462156 4.001746 6.490157 6.151977 26 C 6.145430 6.626773 8.271410 6.570706 4.715977 27 C 5.182512 5.790691 6.990140 5.292912 4.101857 28 C 7.329473 7.762129 9.367884 7.628176 5.958464 29 C 6.539927 7.059329 8.253792 6.554710 5.483567 30 C 7.503861 7.956019 9.365220 7.626008 6.284215 31 C 8.875245 9.282567 10.661077 8.923800 7.692958 32 H 1.090878 2.809424 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714770 1.085744 2.893504 4.194700 3.000967 35 H 2.150346 4.149354 3.528118 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215817 2.421651 2.686501 3.747835 3.732106 39 H 3.706564 3.898854 2.123257 3.543501 4.880036 40 H 5.157408 5.039521 3.415613 5.663712 6.461516 41 H 5.580457 5.721825 3.413911 5.319531 6.971027 42 H 4.941629 2.860260 3.751062 6.230995 5.505682 43 H 4.934559 5.319885 7.125692 5.813691 3.485923 44 H 6.436925 4.441727 4.784922 7.210852 7.007909 45 H 6.334636 6.780248 8.538383 6.894995 4.845083 46 H 4.522984 5.212891 6.146678 4.512117 3.689292 47 H 8.269179 8.652919 10.348883 8.608966 6.854176 48 H 6.998264 7.509728 8.503027 6.866273 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402215 4.188420 6.811815 4.132497 4.810800 22 C 6.622636 7.216199 1.368392 7.975540 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707620 1.466548 9.219156 9.076531 25 C 4.522286 4.151356 7.325872 5.119939 4.784044 26 C 9.083249 9.060677 2.503737 10.444412 10.427688 27 C 8.064167 7.478016 2.472178 9.355033 8.845367 28 C 10.270702 10.044785 3.769000 11.622413 11.422487 29 C 9.377993 8.637897 3.748475 10.650268 9.992467 30 C 10.408292 9.860961 4.259105 11.721418 11.230592 31 C 11.749474 11.073412 5.686461 13.046659 12.431131 32 H 2.760821 3.816959 4.306998 3.974938 4.781519 33 H 4.116699 4.454787 3.602481 5.440110 5.705743 34 H 2.947728 4.203388 4.621997 4.235531 5.205812 35 H 4.576333 3.790131 4.033837 5.595129 4.953735 36 H 3.408768 2.926063 5.315649 4.184041 3.783261 37 H 4.576532 4.561201 4.306002 5.529204 5.512103 38 H 3.955212 2.860597 4.879345 5.003845 4.168838 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338352 4.694700 7.039732 4.004198 5.209342 43 H 7.534224 8.247872 2.209275 8.878393 9.507500 44 H 5.391303 4.667080 8.066025 5.860557 5.182451 45 H 9.207984 9.454509 2.733927 10.574679 10.798323 46 H 7.300230 6.520139 2.654667 8.544080 7.873900 47 H 11.200693 11.071982 4.642849 12.562482 12.449436 48 H 9.714087 8.717997 4.613319 10.928764 10.035625 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763744 8.794373 0.000000 24 C 7.858240 2.533826 9.730173 0.000000 25 C 2.084630 7.647172 5.213030 8.084714 0.000000 26 C 8.895703 3.024999 11.030070 1.398391 9.195940 27 C 8.066159 3.762970 9.672819 1.398285 7.950589 28 C 9.966194 4.404187 12.122374 2.416915 10.061401 29 C 9.230894 4.943142 10.896733 2.417045 8.933009 30 C 10.122851 5.206368 12.067124 2.792795 9.945942 31 C 11.372123 6.610486 13.330357 4.220171 11.050873 32 H 4.770403 4.224607 4.818675 5.677301 5.910400 33 H 3.242549 3.771760 6.090677 4.619563 3.878421 34 H 2.644512 4.386057 5.191171 5.900100 4.125571 35 H 6.310420 4.835707 5.722487 4.811629 6.487971 36 H 5.977253 5.788444 4.312068 6.337261 6.423219 37 H 6.866084 4.695517 5.916391 5.335320 7.509513 38 H 3.744331 5.583928 5.055373 5.570201 3.224895 39 H 4.676426 7.180685 3.364805 7.310548 4.233832 40 H 4.580506 8.491047 2.155722 9.946762 5.813594 41 H 5.645325 9.351513 2.135856 9.737066 5.297887 42 H 1.077179 6.805492 4.890323 8.200947 3.141137 43 H 7.495852 1.076215 9.760848 2.939878 8.430379 44 H 3.125130 8.496495 5.740736 8.695990 1.076922 45 H 9.011380 2.729070 11.279731 2.155586 9.531802 46 H 7.466018 4.019543 8.764778 2.137951 7.245696 47 H 10.812141 5.065275 13.112435 3.397100 10.965692 48 H 9.584104 5.880751 11.042300 3.397311 9.067924 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800979 6.111775 8.060190 7.485672 8.364495 33 H 5.684649 4.935945 6.782478 6.166501 6.994969 34 H 6.905702 6.393529 8.135142 7.704038 8.492374 35 H 6.155326 4.567232 7.079542 5.745930 6.908918 36 H 7.641663 6.262128 8.679884 7.488416 8.617470 37 H 6.510037 5.477878 7.585310 6.716320 7.679733 38 H 6.878396 5.241819 7.733322 6.315636 7.492543 39 H 8.691998 6.902683 9.568019 7.970194 9.251664 40 H 11.115097 10.188899 12.341811 11.511550 12.528681 41 H 11.112962 9.373994 12.033261 10.441326 11.732310 42 H 9.172731 8.566381 10.323573 9.787316 10.608129 43 H 2.918225 4.306198 4.251120 5.305746 5.287655 44 H 9.810012 8.420445 10.572997 9.292909 10.339663 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310472 3.326623 0.000000 34 H 9.860087 2.569547 1.773748 0.000000 35 H 8.144479 3.051610 4.221819 4.677297 0.000000 36 H 9.885673 2.507715 4.711259 4.520808 1.771418 37 H 8.977965 2.481678 4.887660 4.824470 1.768631 38 H 8.661138 4.021567 2.530839 3.477141 3.441561 39 H 10.395794 4.260721 4.486805 4.652137 3.443778 40 H 13.880490 4.514214 6.118361 4.702369 6.481117 41 H 12.868368 5.748885 6.554731 6.208332 5.498371 42 H 11.904262 4.686789 3.636822 2.543241 6.701897 43 H 6.621752 5.159312 4.589501 5.146989 5.893669 44 H 11.355710 6.844799 4.764697 5.173443 7.097974 45 H 4.571688 6.838864 5.867952 6.893384 6.637306 46 H 4.588434 5.533682 4.471999 5.918587 3.687589 47 H 2.665328 8.940391 7.657946 8.959207 8.104060 48 H 2.666966 8.006611 6.670124 8.255282 5.947786 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785410 0.000000 39 H 3.030795 4.588946 2.400737 0.000000 40 H 5.012702 6.203704 5.973808 4.938234 0.000000 41 H 4.425038 6.191369 4.726534 2.496964 4.284237 42 H 6.213041 6.990950 4.555212 5.339163 4.216671 43 H 6.831246 5.669371 6.558923 8.232589 9.327584 44 H 7.099290 8.264030 3.743431 4.593954 6.582549 45 H 7.975104 6.751424 7.385542 9.197400 11.158003 46 H 5.407547 4.833996 4.361697 5.890363 9.428278 47 H 9.673634 8.510791 8.750545 10.620939 13.245279 48 H 7.710610 7.101288 6.423527 7.945989 11.846230 41 42 43 44 45 41 H 0.000000 42 H 6.129678 0.000000 43 H 10.390221 7.451981 0.000000 44 H 5.497805 4.153381 9.283146 0.000000 45 H 11.556137 9.167793 2.260216 10.223753 0.000000 46 H 8.356591 8.027282 4.769058 7.688148 4.279919 47 H 13.081584 11.124407 4.703249 11.485133 2.451353 48 H 10.378828 10.227844 6.322897 9.316761 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458449316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060130068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3014 1916. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3324 2920. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000003534 -0.000002236 2 9 0.000000253 -0.000003826 -0.000001325 3 9 0.000000560 -0.000000400 -0.000001478 4 8 -0.000000012 0.000001501 0.000000504 5 7 -0.000000428 -0.000001935 0.000002663 6 7 0.000000483 0.000000196 -0.000001343 7 7 -0.000001053 -0.000000103 0.000003991 8 7 -0.000000968 -0.000002240 0.000005030 9 7 -0.000000148 0.000005709 0.000001744 10 6 0.000000029 -0.000000340 -0.000000324 11 6 0.000000534 -0.000000676 -0.000002107 12 6 -0.000000379 -0.000001921 0.000001345 13 6 0.000000196 -0.000000308 -0.000000761 14 6 0.000000911 0.000000977 -0.000003513 15 6 0.000000230 -0.000001114 -0.000001558 16 6 0.000000138 -0.000002139 -0.000000979 17 6 0.000000091 0.000001268 -0.000000414 18 6 0.000000242 -0.000000641 -0.000000973 19 6 0.000000444 -0.000002143 -0.000001328 20 6 0.000000307 0.000001314 -0.000000587 21 6 -0.000001455 -0.000003371 0.000003537 22 6 0.000000363 -0.000002438 -0.000001434 23 6 0.000000034 -0.000000364 -0.000001692 24 6 0.000000291 0.000000745 -0.000000351 25 6 -0.000001609 -0.000001016 0.000005051 26 6 0.000000059 0.000000072 -0.000000423 27 6 0.000000084 0.000002754 -0.000000049 28 6 -0.000000067 0.000001275 0.000000321 29 6 -0.000000092 0.000003989 0.000000668 30 6 0.000000045 0.000003350 0.000000627 31 6 -0.000000347 0.000004542 0.000001372 32 1 0.000000582 -0.000002037 -0.000002760 33 1 -0.000000510 -0.000001717 0.000001735 34 1 -0.000000327 -0.000003545 0.000000610 35 1 0.000000818 0.000002379 -0.000002805 36 1 0.000001027 0.000001378 -0.000003644 37 1 0.000001260 0.000000772 -0.000004816 38 1 -0.000000483 0.000001507 0.000001852 39 1 0.000000062 0.000002650 0.000000146 40 1 0.000000285 -0.000003515 -0.000001893 41 1 0.000000225 0.000002666 -0.000000501 42 1 -0.000000929 -0.000004676 0.000002888 43 1 0.000000208 -0.000003481 -0.000001420 44 1 -0.000001538 0.000000322 0.000006233 45 1 0.000000148 -0.000001452 -0.000000843 46 1 0.000000119 0.000003228 0.000000017 47 1 -0.000000008 0.000000814 0.000000221 48 1 -0.000000048 0.000005521 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000060 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 7.09D-11 DEPred=-3.14D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.16905511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46680 0.53320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32850 -0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00001 1.96348 D14 -2.24633 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17692 0.00000 0.00001 0.00000 0.00001 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23091 D36 1.18633 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94665 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21342 0.00000 0.00000 0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00001 0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 0.00000 0.00001 2.97346 D69 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13616 0.00000 0.00001 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03722 0.00000 0.00004 -0.00000 0.00003 -3.03719 D90 0.10457 0.00000 0.00004 -0.00000 0.00003 0.10460 D91 0.10993 0.00000 0.00004 -0.00000 0.00004 0.10997 D92 -3.03147 0.00000 0.00004 -0.00000 0.00004 -3.03143 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01224 0.00000 0.00001 0.00000 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.060372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589729 2.604815 2 9 0 -3.553213 -0.922587 1.742782 3 9 0 -6.929469 -0.949142 -1.488818 4 8 0 -0.781925 0.296180 -1.225491 5 7 0 -2.162967 1.985910 0.796604 6 7 0 1.557650 -1.052116 0.242962 7 7 0 -1.952320 2.722401 -0.314881 8 7 0 -3.770012 3.465085 0.788680 9 7 0 8.637566 0.813689 -1.740344 10 6 0 -1.499930 -0.193388 -0.121941 11 6 0 -0.867508 -1.557389 0.270760 12 6 0 -1.362011 0.809634 1.042962 13 6 0 -2.968106 -0.399162 -0.485152 14 6 0 -0.773077 -2.484140 -0.937959 15 6 0 0.486264 -1.378409 0.890777 16 6 0 -3.928670 -0.756610 0.453164 17 6 0 -3.409643 -0.235972 -1.795242 18 6 0 2.649080 -0.943732 1.072458 19 6 0 -5.261913 -0.947335 0.151708 20 6 0 -4.738703 -0.418091 -2.151156 21 6 0 -3.256409 2.432410 1.429544 22 6 0 2.388544 -1.197892 2.391556 23 6 0 -5.642526 -0.770700 -1.166590 24 6 0 3.943394 -0.573156 0.490919 25 6 0 -2.940973 3.596733 -0.270613 26 6 0 5.117470 -0.564190 1.250499 27 6 0 4.009617 -0.218117 -0.859919 28 6 0 6.324765 -0.207203 0.682298 29 6 0 5.212696 0.139671 -1.438552 30 6 0 6.379302 0.147861 -0.669334 31 6 0 7.625304 0.515421 -1.260760 32 1 0 -1.527377 -1.994836 1.021246 33 1 0 -0.315930 1.101866 1.117535 34 1 0 -1.683430 0.381060 1.987343 35 1 0 -0.090132 -2.060872 -1.669905 36 1 0 -1.751063 -2.613702 -1.398590 37 1 0 -0.399890 -3.460441 -0.633897 38 1 0 -1.005501 1.237553 -1.313771 39 1 0 -2.679807 0.034327 -2.543596 40 1 0 -5.973246 -1.219431 0.915813 41 1 0 -5.075236 -0.290675 -3.168998 42 1 0 -3.627196 1.983670 2.335892 43 1 0 3.062511 -1.175389 3.230305 44 1 0 -3.059329 4.354098 -1.027021 45 1 0 5.093019 -0.845596 2.293885 46 1 0 3.100965 -0.226724 -1.443282 47 1 0 7.228189 -0.204194 1.274675 48 1 0 5.256848 0.414169 -2.482590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531199 4.239820 6.277935 0.000000 5 N 4.945543 3.359671 6.046257 2.975119 0.000000 6 N 2.557851 5.327960 8.662613 3.073739 4.835195 7 N 5.860525 4.481381 6.295266 2.843516 1.349886 8 N 7.010917 4.495440 5.886813 4.798698 2.184174 9 N 9.332349 12.796949 15.668549 9.447735 11.156241 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549319 2.879532 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953265 4.165810 6.368739 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204050 1.353377 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238446 9.915078 4.311583 5.640452 19 C 6.511872 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787711 3.382634 5.783001 4.211385 1.339997 22 C 1.711771 5.983408 10.096760 5.036581 5.778989 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058023 5.102004 6.627963 25 C 6.977611 4.985264 6.169044 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455511 7.727470 27 C 4.960116 8.029117 10.981509 4.832910 6.760370 28 C 6.069808 9.960464 13.451354 7.375506 8.767234 29 C 6.275436 9.385650 12.190990 6.000448 7.924956 30 C 6.751812 10.277111 13.379027 7.184322 8.859896 31 C 8.175441 11.663977 14.630050 8.410160 10.109665 32 H 2.791835 2.402985 6.047850 3.294280 4.037422 33 H 3.250090 3.869024 7.398555 2.521121 2.072697 34 H 3.180969 2.292464 6.432267 3.337995 2.055081 35 H 4.379221 4.993500 6.931469 2.496352 5.172693 36 H 4.822954 3.996978 5.440110 3.071906 5.113216 37 H 3.908822 4.693905 7.047902 3.822059 5.900636 38 H 5.136284 4.527644 6.317094 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928409 2.574599 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646090 2.967084 5.842500 4.860723 2.124471 43 H 2.444568 6.785605 11.052646 6.066244 6.574369 44 H 7.932418 5.979894 6.581458 4.657537 3.120478 45 H 4.431103 8.664120 12.603960 6.942955 7.931495 46 H 4.882446 7.410352 10.056519 3.923990 6.133663 47 H 6.770410 10.815444 14.444069 8.406136 9.654994 48 H 7.094788 9.861939 12.302541 6.169359 8.262998 6 7 8 9 10 6 N 0.000000 7 N 5.184406 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585509 10.854530 12.937305 0.000000 10 C 3.196774 2.956977 4.400787 10.315147 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553947 2.418860 3.593681 10.379709 1.543397 13 C 4.630224 3.287092 4.147060 11.736189 1.526371 14 C 2.979523 5.374654 6.881582 10.003984 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498292 4.074232 4.237977 12.852533 2.558660 17 C 5.430873 3.614863 4.528172 12.092976 2.539440 18 C 1.375147 6.044678 7.792492 6.845608 4.382224 19 C 6.820979 4.963676 4.701165 14.137772 3.846536 20 C 6.765933 4.582415 4.965889 13.439145 3.828558 21 C 6.060121 2.197218 1.319437 12.415116 3.519537 22 C 2.308266 6.444890 7.889257 7.756890 4.737818 23 C 7.342246 5.152163 5.027053 14.379169 4.311112 24 C 2.445947 6.802165 8.711640 5.379324 5.490864 25 C 6.489466 1.320549 1.351569 11.998667 4.057552 26 C 3.731691 7.951982 9.769117 4.820246 6.768387 27 C 2.814968 6.669963 8.763931 4.822622 5.558807 28 C 4.861303 8.836689 10.742510 3.501495 7.865928 29 C 4.196094 7.698739 9.834022 3.503586 6.848630 30 C 5.051787 8.727532 10.776750 2.586532 7.905592 31 C 6.444747 9.874022 11.947968 1.159155 9.223297 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985770 2.712144 4.198050 9.402958 2.148451 34 H 3.949868 3.294604 3.911755 10.982066 2.193796 35 H 2.718793 5.308816 7.079714 9.189167 2.805569 36 H 4.010091 5.448755 6.768454 10.944744 2.747876 37 H 3.225039 6.382738 7.832263 10.058232 3.485085 38 H 3.773029 2.024604 4.126102 9.661799 1.926789 39 H 5.186648 3.566812 4.905376 11.372579 2.703401 40 H 7.562746 5.763723 5.178330 14.988816 4.705344 41 H 7.497762 5.193959 5.610041 13.831182 4.698599 42 H 6.362309 3.221417 2.146823 12.977247 3.912261 43 H 3.347241 7.273902 8.612717 7.729491 5.746107 44 H 7.221946 2.096436 2.142938 12.241760 4.891884 45 H 4.092404 8.317035 9.970002 5.620680 7.051849 46 H 2.430332 5.958718 8.113041 5.641334 4.786992 47 H 5.825668 9.765930 11.604319 3.480340 8.839158 48 H 4.823140 7.873944 10.074397 3.484222 7.183024 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377672 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430303 5.995370 5.368446 22 C 3.902421 4.462682 6.132464 4.768223 2.429731 23 C 5.048331 5.069751 2.784765 5.167173 6.493391 24 C 4.915482 5.510370 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626774 8.271412 6.570700 4.715975 27 C 5.182513 5.790650 6.990125 5.292930 4.101858 28 C 7.329471 7.762123 9.367883 7.628173 5.958463 29 C 6.539927 7.059287 8.253777 6.554728 5.483567 30 C 7.503860 7.955994 9.365212 7.626015 6.284214 31 C 8.875243 9.282539 10.661067 8.923809 7.692958 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123257 3.543496 4.880036 40 H 5.157409 5.039520 3.415613 5.663720 6.461515 41 H 5.580454 5.721828 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751077 6.231004 5.505677 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334633 6.780267 8.538390 6.894979 4.845080 46 H 4.522985 5.212831 6.146656 4.512148 3.689292 47 H 8.269177 8.652923 10.348886 8.608958 6.854175 48 H 6.998265 7.509674 8.503007 6.866299 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188435 6.811802 4.132503 4.810817 22 C 6.622634 7.216200 1.368392 7.975537 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707618 1.466548 9.219151 9.076530 25 C 4.522278 4.151359 7.325869 5.119929 4.784045 26 C 9.083249 9.060680 2.503737 10.444411 10.427691 27 C 8.064153 7.478006 2.472178 9.355021 8.845359 28 C 10.270699 10.044786 3.769000 11.622410 11.422488 29 C 9.377978 8.637886 3.748474 10.650256 9.992459 30 C 10.408283 9.860956 4.259105 11.721410 11.230589 31 C 11.749464 11.073406 5.686461 13.046650 12.431126 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602470 5.440110 5.705745 34 H 2.947727 4.203390 4.621983 4.235531 5.205814 35 H 4.576340 3.790135 4.033837 5.595136 4.953740 36 H 3.408777 2.926059 5.315650 4.184050 3.783260 37 H 4.576536 4.561199 4.306006 5.529208 5.512101 38 H 3.955207 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694721 7.039715 4.004216 5.209366 43 H 7.534222 8.247873 2.209275 8.878389 9.507500 44 H 5.391292 4.667079 8.066024 5.860543 5.182448 45 H 9.207988 9.454516 2.733927 10.574682 10.798329 46 H 7.300209 6.520122 2.654666 8.544063 7.873887 47 H 11.200694 11.071986 4.642849 12.562482 12.449440 48 H 9.714067 8.717981 4.613319 10.928748 10.035613 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763756 8.794372 0.000000 24 C 7.858219 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213025 8.084702 0.000000 26 C 8.895702 3.025000 11.030071 1.398391 9.195953 27 C 8.066107 3.762968 9.672810 1.398285 7.950539 28 C 9.966184 4.404187 12.122374 2.416914 10.061404 29 C 9.230838 4.943140 10.896724 2.417045 8.932955 30 C 10.122815 5.206367 12.067119 2.792795 9.945915 31 C 11.372082 6.610485 13.330352 4.220171 11.050840 32 H 4.770404 4.224608 4.818670 5.677302 5.910397 33 H 3.242547 3.771763 6.090677 4.619544 3.878423 34 H 2.644511 4.386052 5.191173 5.900081 4.125571 35 H 6.310426 4.835704 5.722494 4.811631 6.487974 36 H 5.977262 5.788443 4.312073 6.337263 6.423218 37 H 6.866089 4.695515 5.916392 5.335329 7.509513 38 H 3.744336 5.583940 5.055368 5.570200 3.224897 39 H 4.676442 7.180688 3.364805 7.310548 4.233840 40 H 4.580509 8.491044 2.155722 9.946756 5.813581 41 H 5.645344 9.351514 2.135856 9.737066 5.297891 42 H 1.077179 6.805480 4.890346 8.200921 3.141137 43 H 7.495846 1.076215 9.760847 2.939877 8.430386 44 H 3.125130 8.496504 5.740726 8.695981 1.076922 45 H 9.011402 2.729073 11.279735 2.155586 9.531840 46 H 7.465945 4.019539 8.764765 2.137951 7.245619 47 H 10.812144 5.065277 13.112437 3.397100 10.965711 48 H 9.584030 5.880749 11.042287 3.397311 9.067845 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684651 4.935893 6.782472 6.166450 6.994938 34 H 6.905699 6.393489 8.135132 7.703997 8.492347 35 H 6.155318 4.567250 7.079537 5.745947 6.908923 36 H 7.641656 6.262142 8.679880 7.488431 8.617475 37 H 6.510029 5.477911 7.585309 6.716353 7.679749 38 H 6.878410 5.241791 7.733331 6.315607 7.492532 39 H 8.692003 6.902673 9.568022 7.970184 9.251660 40 H 11.115095 10.188887 12.341807 11.511538 12.528672 41 H 11.112966 9.373988 12.033264 10.441321 11.732308 42 H 9.172723 8.566329 10.323556 9.787259 10.608090 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810030 8.420396 10.573005 9.292855 10.339638 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310439 3.326626 0.000000 34 H 9.860058 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221814 4.677294 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977983 2.481677 4.887659 4.824468 1.768631 38 H 8.661124 4.021567 2.530844 3.477143 3.441561 39 H 10.395789 4.260715 4.486807 4.652139 3.443779 40 H 13.880481 4.514213 6.118361 4.702369 6.481125 41 H 12.868367 5.748878 6.554733 6.208335 5.498375 42 H 11.904217 4.686794 3.636818 2.543240 6.701906 43 H 6.621751 5.159313 4.589505 5.146984 5.893666 44 H 11.355679 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838861 5.867976 6.893397 6.637288 46 H 4.588434 5.533686 4.471925 5.918532 3.687623 47 H 2.665328 8.940390 7.657952 8.959206 8.104050 48 H 2.666965 8.006614 6.670058 8.255231 5.947813 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923675 4.785409 0.000000 39 H 3.030786 4.588940 2.400734 0.000000 40 H 5.012713 6.203710 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213056 6.990957 4.555218 5.339184 4.216686 43 H 6.831245 5.669369 6.558936 8.232592 9.327579 44 H 7.099286 8.264029 3.743432 4.593959 6.582533 45 H 7.975088 6.751398 7.385570 9.197409 11.158005 46 H 5.407572 4.834048 4.361645 5.890346 9.428261 47 H 9.673626 8.510780 8.750562 10.620945 13.245278 48 H 7.710633 7.101334 6.423481 7.945974 11.846214 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390222 7.451967 0.000000 44 H 5.497805 4.153381 9.283155 0.000000 45 H 11.556143 9.167806 2.260223 10.223797 0.000000 46 H 8.356581 8.027213 4.769053 7.688070 4.279919 47 H 13.081589 11.124401 4.703253 11.485158 2.451354 48 H 10.378820 10.227772 6.322893 9.316680 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2463696458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065377218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1275 572. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003447 -0.000002064 2 9 0.000000209 -0.000003800 -0.000001377 3 9 0.000000391 -0.000000410 -0.000001581 4 8 -0.000000064 0.000001450 0.000000531 5 7 -0.000000932 -0.000001945 0.000003006 6 7 0.000000289 0.000000211 -0.000001294 7 7 -0.000000946 -0.000000300 0.000003943 8 7 -0.000001360 -0.000002604 0.000004996 9 7 -0.000000288 0.000005645 0.000001798 10 6 0.000000028 -0.000000384 -0.000000162 11 6 0.000000503 -0.000000722 -0.000002158 12 6 -0.000000402 -0.000001997 0.000001243 13 6 0.000000120 -0.000000411 -0.000000502 14 6 0.000000935 0.000001074 -0.000003447 15 6 0.000000474 -0.000001091 -0.000001818 16 6 0.000000139 -0.000002096 -0.000001189 17 6 0.000000165 0.000001323 -0.000000352 18 6 0.000000179 -0.000000574 -0.000001091 19 6 0.000000350 -0.000002142 -0.000001514 20 6 0.000000171 0.000001331 -0.000000709 21 6 -0.000000954 -0.000003260 0.000003420 22 6 0.000000256 -0.000002570 -0.000001349 23 6 0.000000327 -0.000000423 -0.000001145 24 6 0.000000184 0.000000756 -0.000000472 25 6 -0.000001385 -0.000000623 0.000005121 26 6 0.000000137 0.000000098 -0.000000354 27 6 0.000000086 0.000002707 0.000000007 28 6 0.000000010 0.000001361 0.000000161 29 6 0.000000032 0.000003972 0.000000648 30 6 -0.000000072 0.000003305 0.000000693 31 6 -0.000000147 0.000004618 0.000001294 32 1 0.000000641 -0.000002031 -0.000002776 33 1 -0.000000494 -0.000001724 0.000001716 34 1 -0.000000272 -0.000003453 0.000000576 35 1 0.000000797 0.000002351 -0.000002794 36 1 0.000000995 0.000001358 -0.000003687 37 1 0.000001265 0.000000757 -0.000004829 38 1 -0.000000431 0.000001538 0.000001867 39 1 0.000000103 0.000002673 0.000000036 40 1 0.000000381 -0.000003505 -0.000001934 41 1 0.000000233 0.000002683 -0.000000555 42 1 -0.000000871 -0.000004655 0.000002744 43 1 0.000000226 -0.000003505 -0.000001368 44 1 -0.000001586 0.000000365 0.000006215 45 1 0.000000145 -0.000001419 -0.000000777 46 1 0.000000113 0.000003203 -0.000000001 47 1 -0.000000035 0.000000831 0.000000248 48 1 -0.000000062 0.000005481 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -5.82D-11 DEPred=-3.06D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.22297766D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D13 1.96348 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27089 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D66 0.88052 -0.00000 0.00000 -0.00001 -0.00001 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 -0.00000 0.00000 -0.00001 -0.00001 -3.03720 D90 0.10460 -0.00000 0.00000 -0.00001 -0.00001 0.10459 D91 0.10997 -0.00000 0.00000 -0.00001 -0.00001 0.10995 D92 -3.03143 -0.00000 0.00000 -0.00001 -0.00001 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.162602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589713 2.604816 2 9 0 -3.553216 -0.922600 1.742777 3 9 0 -6.929465 -0.949147 -1.488829 4 8 0 -0.781925 0.296192 -1.225483 5 7 0 -2.162978 1.985909 0.796614 6 7 0 1.557653 -1.052113 0.242961 7 7 0 -1.952326 2.722408 -0.314866 8 7 0 -3.770029 3.465078 0.788688 9 7 0 8.637575 0.813660 -1.740354 10 6 0 -1.499931 -0.193383 -0.121936 11 6 0 -0.867506 -1.557384 0.270761 12 6 0 -1.362019 0.809635 1.042970 13 6 0 -2.968106 -0.399160 -0.485152 14 6 0 -0.773073 -2.484130 -0.937961 15 6 0 0.486266 -1.378402 0.890777 16 6 0 -3.928670 -0.756617 0.453160 17 6 0 -3.409641 -0.235964 -1.795242 18 6 0 2.649083 -0.943726 1.072457 19 6 0 -5.261912 -0.947345 0.151700 20 6 0 -4.738699 -0.418085 -2.151159 21 6 0 -3.256426 2.432401 1.429550 22 6 0 2.388545 -1.197878 2.391556 23 6 0 -5.642523 -0.770703 -1.166597 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940983 3.596736 -0.270599 26 6 0 5.117471 -0.564173 1.250501 27 6 0 4.009625 -0.218139 -0.859928 28 6 0 6.324767 -0.207193 0.682298 29 6 0 5.212706 0.139641 -1.438562 30 6 0 6.379309 0.147847 -0.669340 31 6 0 7.625312 0.515399 -1.260767 32 1 0 -1.527373 -1.994834 1.021245 33 1 0 -0.315940 1.101871 1.117548 34 1 0 -1.683440 0.381056 1.987348 35 1 0 -0.090131 -2.060859 -1.669907 36 1 0 -1.751059 -2.613695 -1.398592 37 1 0 -0.399883 -3.460431 -0.633902 38 1 0 -1.005501 1.237565 -1.313759 39 1 0 -2.679805 0.034342 -2.543593 40 1 0 -5.973246 -1.219448 0.915802 41 1 0 -5.075231 -0.290664 -3.169001 42 1 0 -3.627217 1.983655 2.335892 43 1 0 3.062512 -1.175373 3.230306 44 1 0 -3.059338 4.354104 -1.027003 45 1 0 5.093017 -0.845560 2.293892 46 1 0 3.100976 -0.226758 -1.443294 47 1 0 7.228189 -0.204171 1.274678 48 1 0 5.256860 0.414121 -2.482604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531192 4.239820 6.277936 0.000000 5 N 4.945535 3.359674 6.046256 2.975118 0.000000 6 N 2.557852 5.327964 8.662614 3.073740 4.835205 7 N 5.860515 4.481386 6.295270 2.843517 1.349886 8 N 7.010910 4.495443 5.886808 4.798696 2.184174 9 N 9.332349 12.796960 15.668552 9.447743 11.156268 10 C 3.792621 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549311 2.879533 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824839 14 C 3.953269 4.165805 6.368736 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204051 1.353378 3.579548 3.718636 3.279799 17 C 6.195069 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238452 9.915079 4.311581 5.640459 19 C 6.511873 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787705 3.382636 5.782995 4.211382 1.339997 22 C 1.711771 5.983412 10.096761 5.036576 5.778988 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608448 11.058025 5.102006 6.627977 25 C 6.977602 4.985269 6.169046 4.057946 2.083026 26 C 4.699343 8.692043 12.360453 6.455508 7.727474 27 C 4.960117 8.029128 10.981512 4.832921 6.760399 28 C 6.069808 9.960470 13.451355 7.375506 8.767244 29 C 6.275437 9.385662 12.190993 6.000459 7.924987 30 C 6.751812 10.277121 13.379029 7.184328 8.859918 31 C 8.175442 11.663987 14.630053 8.410168 10.109690 32 H 2.791836 2.402984 6.047854 3.294280 4.037421 33 H 3.250078 3.869024 7.398554 2.521121 2.072697 34 H 3.180964 2.292465 6.432266 3.337995 2.055081 35 H 4.379224 4.993496 6.931464 2.496353 5.172693 36 H 4.822957 3.996971 5.440106 3.071910 5.113215 37 H 3.908829 4.693901 7.047900 3.822059 5.900636 38 H 5.136273 4.527646 6.317097 0.971578 2.520604 39 H 6.388340 4.477896 4.487694 2.325495 3.902910 40 H 6.928411 2.574598 2.601859 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421264 42 H 5.646087 2.967082 5.842488 4.860720 2.124471 43 H 2.444568 6.785609 11.052648 6.066238 6.574367 44 H 7.932408 5.979900 6.581462 4.657537 3.120478 45 H 4.431102 8.664122 12.603960 6.942949 7.931489 46 H 4.882447 7.410365 10.056524 3.924008 6.133701 47 H 6.770410 10.815449 14.444069 8.406134 9.654999 48 H 7.094789 9.861953 12.302545 6.169375 8.263038 6 7 8 9 10 6 N 0.000000 7 N 5.184413 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585509 10.854555 12.937338 0.000000 10 C 3.196778 2.956979 4.400786 10.315156 0.000000 11 C 2.477391 4.453808 5.823917 10.000650 1.553921 12 C 3.553957 2.418860 3.593681 10.379730 1.543397 13 C 4.630226 3.287095 4.147057 11.736196 1.526371 14 C 2.979520 5.374656 6.881580 10.003977 2.538059 15 C 1.293832 4.921072 6.448702 8.841484 2.524844 16 C 5.498295 4.074237 4.237977 12.852541 2.558660 17 C 5.430873 3.614864 4.528165 12.092980 2.539440 18 C 1.375147 6.044681 7.792500 6.845609 4.382226 19 C 6.820981 4.963681 4.701164 14.137778 3.846536 20 C 6.765934 4.582417 4.965881 13.439147 3.828558 21 C 6.060131 2.197218 1.319437 12.415147 3.519535 22 C 2.308266 6.444884 7.889257 7.756890 4.737816 23 C 7.342247 5.152167 5.027048 14.379173 4.311112 24 C 2.445947 6.802175 8.711655 5.379324 5.490869 25 C 6.489474 1.320549 1.351569 11.998696 4.057553 26 C 3.731692 7.951982 9.769123 4.820246 6.768388 27 C 2.814968 6.669991 8.763963 4.822622 5.558818 28 C 4.861304 8.836694 10.742522 3.501495 7.865932 29 C 4.196094 7.698770 9.834057 3.503586 6.848642 30 C 5.051788 8.727552 10.776777 2.586532 7.905600 31 C 6.444748 9.874045 11.947998 1.159155 9.223305 32 H 3.318409 4.921194 5.907133 10.901388 2.133739 33 H 2.985783 2.712142 4.198051 9.402983 2.148451 34 H 3.949879 3.294604 3.911755 10.982088 2.193795 35 H 2.718791 5.308818 7.079711 9.189161 2.805568 36 H 4.010089 5.448758 6.768450 10.944738 2.747876 37 H 3.225032 6.382739 7.832261 10.058218 3.485085 38 H 3.773032 2.024604 4.126100 9.661812 1.926789 39 H 5.186648 3.566811 4.905367 11.372582 2.703402 40 H 7.562748 5.763728 5.178331 14.988822 4.705343 41 H 7.497762 5.193960 5.610031 13.831183 4.698599 42 H 6.362320 3.221417 2.146823 12.977280 3.912258 43 H 3.347241 7.273895 8.612717 7.729492 5.746105 44 H 7.221952 2.096436 2.142938 12.241789 4.891885 45 H 4.092405 8.317023 9.969996 5.620680 7.051846 46 H 2.430332 5.958758 8.113082 5.641334 4.787008 47 H 5.825669 9.765930 11.604325 3.480340 8.839159 48 H 4.823140 7.873986 10.074444 3.484222 7.183039 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377680 5.854529 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868136 5.811505 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792506 2.524201 3.430299 5.995368 5.368448 22 C 3.902421 4.462682 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510383 6.982253 5.285699 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626779 8.271413 6.570701 4.715976 27 C 5.182513 5.790674 6.990133 5.292921 4.101858 28 C 7.329472 7.762133 9.367885 7.628172 5.958463 29 C 6.539927 7.059313 8.253786 6.554718 5.483567 30 C 7.503860 7.956012 9.365218 7.626010 6.284215 31 C 8.875244 9.282559 10.661074 8.923802 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686499 3.747835 3.732108 39 H 3.706562 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941632 2.860260 3.751070 6.231000 5.505681 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436925 4.441727 4.784919 7.210852 7.007910 45 H 6.334634 6.780263 8.538388 6.894984 4.845081 46 H 4.522985 5.212863 6.146667 4.512133 3.689292 47 H 8.269178 8.652928 10.348887 8.608959 6.854176 48 H 6.998265 7.509705 8.503018 6.866285 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188428 6.811812 4.132500 4.810809 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874296 7.707619 1.466548 9.219154 9.076531 25 C 4.522281 4.151357 7.325874 5.119933 4.784044 26 C 9.083251 9.060679 2.503737 10.444413 10.427690 27 C 8.064161 7.478011 2.472178 9.355028 8.845363 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377987 8.637891 3.748475 10.650263 9.992463 30 C 10.408289 9.860959 4.259105 11.721415 11.230591 31 C 11.749471 11.073409 5.686461 13.046656 12.431129 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602479 5.440110 5.705744 34 H 2.947727 4.203389 4.621993 4.235531 5.205812 35 H 4.576335 3.790132 4.033836 5.595131 4.953736 36 H 3.408771 2.926061 5.315649 4.184044 3.783260 37 H 4.576533 4.561200 4.306003 5.529205 5.512102 38 H 3.955209 2.860595 4.879348 5.003842 4.168835 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338359 4.694711 7.039727 4.004208 5.209355 43 H 7.534224 8.247872 2.209275 8.878392 9.507500 44 H 5.391297 4.667079 8.066027 5.860549 5.182449 45 H 9.207988 9.454514 2.733927 10.574682 10.798327 46 H 7.300220 6.520129 2.654666 8.544071 7.873893 47 H 11.200696 11.071985 4.642849 12.562484 12.449439 48 H 9.714078 8.717989 4.613319 10.928757 10.035618 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763750 8.794373 0.000000 24 C 7.858235 2.533826 9.730172 0.000000 25 C 2.084631 7.647174 5.213027 8.084713 0.000000 26 C 8.895710 3.025000 11.030072 1.398391 9.195955 27 C 8.066137 3.762969 9.672815 1.398285 7.950569 28 C 9.966198 4.404187 12.122375 2.416914 10.061412 29 C 9.230872 4.943141 10.896728 2.417045 8.932988 30 C 10.122841 5.206367 12.067122 2.792795 9.945937 31 C 11.372111 6.610485 13.330355 4.220171 11.050867 32 H 4.770403 4.224608 4.818673 5.677302 5.910398 33 H 3.242548 3.771761 6.090677 4.619559 3.878422 34 H 2.644511 4.386055 5.191172 5.900095 4.125571 35 H 6.310423 4.835706 5.722489 4.811628 6.487973 36 H 5.977257 5.788444 4.312069 6.337261 6.423219 37 H 6.866086 4.695517 5.916391 5.335322 7.509513 38 H 3.744334 5.583932 5.055370 5.570203 3.224896 39 H 4.676434 7.180685 3.364805 7.310548 4.233835 40 H 4.580508 8.491047 2.155722 9.946760 5.813587 41 H 5.645335 9.351513 2.135856 9.737066 5.297888 42 H 1.077179 6.805486 4.890335 8.200939 3.141137 43 H 7.495848 1.076215 9.760848 2.939877 8.430380 44 H 3.125130 8.496498 5.740730 8.695991 1.076922 45 H 9.011399 2.729072 11.279735 2.155586 9.531829 46 H 7.465984 4.019541 8.764771 2.137951 7.245660 47 H 10.812153 5.065276 13.112437 3.397100 10.965712 48 H 9.584073 5.880749 11.042293 3.397311 9.067891 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684657 4.935924 6.782483 6.166482 6.994961 34 H 6.905707 6.393513 8.135144 7.704022 8.492367 35 H 6.155320 4.567240 7.079537 5.745937 6.908919 36 H 7.641658 6.262134 8.679880 7.488423 8.617470 37 H 6.510029 5.477892 7.585305 6.716334 7.679737 38 H 6.878406 5.241807 7.733330 6.315625 7.492542 39 H 8.692000 6.902677 9.568021 7.970188 9.251662 40 H 11.115098 10.188894 12.341811 11.511545 12.528678 41 H 11.112964 9.373990 12.033263 10.441323 11.732309 42 H 9.172734 8.566359 10.323573 9.787293 10.608117 43 H 2.918227 4.306196 4.251120 5.305744 5.287654 44 H 9.810029 8.420425 10.573011 9.292889 10.339660 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310464 3.326624 0.000000 34 H 9.860079 2.569546 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677296 0.000000 36 H 9.885674 2.507715 4.711258 4.520808 1.771418 37 H 8.977969 2.481678 4.887660 4.824469 1.768631 38 H 8.661135 4.021567 2.530842 3.477142 3.441562 39 H 10.395791 4.260719 4.486806 4.652137 3.443778 40 H 13.880487 4.514214 6.118361 4.702368 6.481119 41 H 12.868367 5.748883 6.554732 6.208333 5.498372 42 H 11.904248 4.686791 3.636820 2.543241 6.701902 43 H 6.621751 5.159313 4.589501 5.146987 5.893668 44 H 11.355705 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838862 5.867971 6.893397 6.637294 46 H 4.588434 5.533684 4.471965 5.918562 3.687606 47 H 2.665328 8.940390 7.657957 8.959214 8.104053 48 H 2.666965 8.006613 6.670097 8.255261 5.947799 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030792 4.588944 2.400735 0.000000 40 H 5.012705 6.203706 5.973805 4.938234 0.000000 41 H 4.425036 6.191367 4.726532 2.496964 4.284237 42 H 6.213048 6.990954 4.555216 5.339174 4.216679 43 H 6.831247 5.669372 6.558927 8.232589 9.327583 44 H 7.099288 8.264030 3.743432 4.593956 6.582540 45 H 7.975094 6.751406 7.385559 9.197405 11.158007 46 H 5.407560 4.834022 4.361671 5.890353 9.428270 47 H 9.673627 8.510781 8.750558 10.620943 13.245281 48 H 7.710621 7.101309 6.423507 7.945980 11.846223 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.390221 7.451973 0.000000 44 H 5.497804 4.153381 9.283148 0.000000 45 H 11.556140 9.167808 2.260221 10.223783 0.000000 46 H 8.356584 8.027250 4.769055 7.688111 4.279919 47 H 13.081586 11.124414 4.703252 11.485156 2.451354 48 H 10.378823 10.227813 6.322894 9.316727 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459989468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061670225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000003470 -0.000002158 2 9 0.000000216 -0.000003814 -0.000001338 3 9 0.000000434 -0.000000415 -0.000001536 4 8 -0.000000051 0.000001480 0.000000535 5 7 -0.000000583 -0.000001931 0.000002776 6 7 0.000000423 0.000000241 -0.000001288 7 7 -0.000001115 -0.000000220 0.000003956 8 7 -0.000001259 -0.000002379 0.000004884 9 7 -0.000000164 0.000005707 0.000001738 10 6 0.000000025 -0.000000371 -0.000000259 11 6 0.000000533 -0.000000693 -0.000002109 12 6 -0.000000384 -0.000001973 0.000001282 13 6 0.000000166 -0.000000354 -0.000000705 14 6 0.000000918 0.000001035 -0.000003463 15 6 0.000000321 -0.000001140 -0.000001687 16 6 0.000000239 -0.000002114 -0.000001039 17 6 0.000000119 0.000001296 -0.000000378 18 6 0.000000278 -0.000000573 -0.000001028 19 6 0.000000325 -0.000002159 -0.000001394 20 6 0.000000293 0.000001341 -0.000000658 21 6 -0.000001165 -0.000003280 0.000003510 22 6 0.000000321 -0.000002530 -0.000001492 23 6 0.000000199 -0.000000372 -0.000001482 24 6 0.000000169 0.000000745 -0.000000417 25 6 -0.000001390 -0.000000799 0.000005156 26 6 0.000000071 0.000000067 -0.000000408 27 6 0.000000087 0.000002723 0.000000052 28 6 -0.000000007 0.000001329 0.000000215 29 6 -0.000000032 0.000003983 0.000000645 30 6 0.000000000 0.000003326 0.000000671 31 6 -0.000000318 0.000004545 0.000001383 32 1 0.000000614 -0.000002021 -0.000002784 33 1 -0.000000514 -0.000001717 0.000001721 34 1 -0.000000299 -0.000003503 0.000000632 35 1 0.000000816 0.000002369 -0.000002813 36 1 0.000001006 0.000001366 -0.000003672 37 1 0.000001265 0.000000766 -0.000004822 38 1 -0.000000449 0.000001488 0.000001873 39 1 0.000000057 0.000002643 0.000000105 40 1 0.000000312 -0.000003515 -0.000001889 41 1 0.000000238 0.000002667 -0.000000505 42 1 -0.000000914 -0.000004702 0.000002875 43 1 0.000000218 -0.000003501 -0.000001382 44 1 -0.000001569 0.000000322 0.000006246 45 1 0.000000148 -0.000001430 -0.000000813 46 1 0.000000122 0.000003215 0.000000002 47 1 -0.000000035 0.000000821 0.000000233 48 1 -0.000000061 0.000005503 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.64D-11 DEPred=-2.16D-12 R=-7.57D+00 Trust test=-7.57D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.87124659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90842 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85360 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00003 0.00003 -3.03717 D90 0.10459 0.00000 0.00000 0.00003 0.00003 0.10462 D91 0.10995 0.00000 0.00000 0.00004 0.00004 0.10999 D92 -3.03144 0.00000 0.00000 0.00004 0.00004 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.129756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589740 2.604815 2 9 0 -3.553210 -0.922572 1.742786 3 9 0 -6.929473 -0.949137 -1.488807 4 8 0 -0.781924 0.296168 -1.225499 5 7 0 -2.162957 1.985910 0.796593 6 7 0 1.557648 -1.052120 0.242964 7 7 0 -1.952317 2.722393 -0.314899 8 7 0 -3.769995 3.465093 0.788673 9 7 0 8.637557 0.813716 -1.740336 10 6 0 -1.499928 -0.193393 -0.121945 11 6 0 -0.867510 -1.557394 0.270761 12 6 0 -1.362003 0.809634 1.042953 13 6 0 -2.968106 -0.399164 -0.485153 14 6 0 -0.773080 -2.484150 -0.937955 15 6 0 0.486261 -1.378416 0.890778 16 6 0 -3.928669 -0.756602 0.453168 17 6 0 -3.409645 -0.235983 -1.795243 18 6 0 2.649077 -0.943738 1.072460 19 6 0 -5.261913 -0.947325 0.151716 20 6 0 -4.738705 -0.418100 -2.151153 21 6 0 -3.256392 2.432419 1.429540 22 6 0 2.388542 -1.197902 2.391557 23 6 0 -5.642528 -0.770698 -1.166583 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940966 3.596730 -0.270628 26 6 0 5.117471 -0.564216 1.250495 27 6 0 4.009608 -0.218086 -0.859909 28 6 0 6.324764 -0.207222 0.682295 29 6 0 5.212685 0.139709 -1.438539 30 6 0 6.379296 0.147874 -0.669328 31 6 0 7.625296 0.515442 -1.260752 32 1 0 -1.527382 -1.994836 1.021248 33 1 0 -0.315921 1.101863 1.117521 34 1 0 -1.683420 0.381064 1.987336 35 1 0 -0.090133 -2.060887 -1.669901 36 1 0 -1.751066 -2.613711 -1.398587 37 1 0 -0.399898 -3.460451 -0.633888 38 1 0 -1.005501 1.237541 -1.313786 39 1 0 -2.679809 0.034308 -2.543600 40 1 0 -5.973247 -1.219413 0.915823 41 1 0 -5.075239 -0.290690 -3.168996 42 1 0 -3.627172 1.983688 2.335893 43 1 0 3.062510 -1.175399 3.230306 44 1 0 -3.059325 4.354089 -1.027040 45 1 0 5.093025 -0.845650 2.293874 46 1 0 3.100952 -0.226673 -1.443266 47 1 0 7.228193 -0.204234 1.274666 48 1 0 5.256832 0.414232 -2.482571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531205 4.239820 6.277935 0.000000 5 N 4.945549 3.359666 6.046258 2.975120 0.000000 6 N 2.557851 5.327956 8.662612 3.073737 4.835187 7 N 5.860535 4.481373 6.295259 2.843516 1.349886 8 N 7.010921 4.495435 5.886819 4.798702 2.184174 9 N 9.332348 12.796938 15.668546 9.447726 11.156216 10 C 3.792630 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549325 2.879530 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410600 2.824840 14 C 3.953262 4.165815 6.368742 2.795161 4.992179 15 C 1.744967 4.153437 7.799989 2.981804 4.283214 16 C 5.204050 1.353377 3.579548 3.718636 3.279795 17 C 6.195072 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238442 9.915077 4.311584 5.640445 19 C 6.511870 2.334905 2.339247 4.849051 4.315468 20 C 7.345988 4.101543 2.349503 4.125910 4.593795 21 C 5.787713 3.382631 5.783009 4.211388 1.339997 22 C 1.711771 5.983404 10.096758 5.036586 5.778989 23 C 7.455128 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608434 11.058021 5.102001 6.627951 25 C 6.977619 4.985255 6.169040 4.057949 2.083026 26 C 4.699343 8.692035 12.360453 6.455514 7.727471 27 C 4.960115 8.029105 10.981504 4.832896 6.760337 28 C 6.069808 9.960459 13.451354 7.375507 8.767229 29 C 6.275436 9.385637 12.190985 6.000434 7.924921 30 C 6.751811 10.277101 13.379024 7.184315 8.859875 31 C 8.175441 11.663966 14.630047 8.410152 10.109641 32 H 2.791835 2.402987 6.047847 3.294280 4.037421 33 H 3.250100 3.869022 7.398555 2.521120 2.072698 34 H 3.180971 2.292463 6.432268 3.337995 2.055081 35 H 4.379217 4.993505 6.931475 2.496352 5.172693 36 H 4.822952 3.996986 5.440114 3.071903 5.113217 37 H 3.908817 4.693909 7.047903 3.822058 5.900636 38 H 5.136294 4.527641 6.317090 0.971578 2.520607 39 H 6.388344 4.477896 4.487694 2.325495 3.902919 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294218 5.180873 2.587425 4.749120 5.421272 42 H 5.646089 2.967085 5.842515 4.860728 2.124471 43 H 2.444569 6.785601 11.052644 6.066249 6.574370 44 H 7.932427 5.979884 6.581450 4.657539 3.120478 45 H 4.431103 8.664121 12.603961 6.942965 7.931511 46 H 4.882444 7.410335 10.056513 3.923966 6.133615 47 H 6.770411 10.815442 14.444070 8.406140 9.654997 48 H 7.094787 9.861923 12.302535 6.169339 8.262951 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006196 2.252428 0.000000 9 N 7.585508 10.854508 12.937273 0.000000 10 C 3.196770 2.956974 4.400790 10.315137 0.000000 11 C 2.477391 4.453806 5.823918 10.000649 1.553920 12 C 3.553937 2.418860 3.593681 10.379688 1.543397 13 C 4.630221 3.287086 4.147064 11.736182 1.526371 14 C 2.979525 5.374652 6.881586 10.003990 2.538059 15 C 1.293832 4.921073 6.448699 8.841483 2.524844 16 C 5.498289 4.074224 4.237977 12.852524 2.558660 17 C 5.430871 3.614860 4.528182 12.092971 2.539440 18 C 1.375147 6.044676 7.792485 6.845608 4.382222 19 C 6.820976 4.963667 4.701166 14.137765 3.846536 20 C 6.765932 4.582411 4.965900 13.439142 3.828558 21 C 6.060112 2.197218 1.319437 12.415085 3.519540 22 C 2.308266 6.444896 7.889255 7.756889 4.737820 23 C 7.342244 5.152156 5.027059 14.379165 4.311112 24 C 2.445947 6.802158 8.711626 5.379324 5.490860 25 C 6.489461 1.320549 1.351569 11.998641 4.057552 26 C 3.731690 7.951991 9.769118 4.820246 6.768387 27 C 2.814969 6.669932 8.763894 4.822622 5.558793 28 C 4.861303 8.836691 10.742504 3.501494 7.865927 29 C 4.196094 7.698706 9.833982 3.503586 6.848617 30 C 5.051787 8.727516 10.776725 2.586532 7.905584 31 C 6.444747 9.874003 11.947938 1.159155 9.223287 32 H 3.318410 4.921190 5.907134 10.901389 2.133739 33 H 2.985759 2.712146 4.198050 9.402933 2.148450 34 H 3.949857 3.294604 3.911754 10.982044 2.193795 35 H 2.718795 5.308816 7.079719 9.189172 2.805569 36 H 4.010092 5.448751 6.768459 10.944749 2.747876 37 H 3.225044 6.382736 7.832266 10.058246 3.485085 38 H 3.773029 2.024604 4.126106 9.661788 1.926788 39 H 5.186647 3.566813 4.905388 11.372576 2.703401 40 H 7.562744 5.763713 5.178327 14.988808 4.705344 41 H 7.497762 5.193957 5.610054 13.831181 4.698599 42 H 6.362299 3.221417 2.146823 12.977213 3.912266 43 H 3.347241 7.273909 8.612715 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241735 4.891882 45 H 4.092402 8.317059 9.970018 5.620681 7.051854 46 H 2.430333 5.958668 8.112990 5.641334 4.786971 47 H 5.825667 9.765942 11.604322 3.480340 8.839159 48 H 4.823141 7.873896 10.074344 3.484222 7.183005 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857121 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377665 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868145 5.811503 20 C 4.706358 4.807469 2.431242 4.633205 6.121751 21 C 4.792508 2.524201 3.430309 5.995374 5.368443 22 C 3.902421 4.462681 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784766 5.167176 6.493390 24 C 4.915481 5.510358 6.982247 5.285705 3.572124 25 C 5.581873 3.462156 4.001740 6.490157 6.151977 26 C 6.145427 6.626773 8.271412 6.570696 4.715975 27 C 5.182513 5.790621 6.990116 5.292943 4.101858 28 C 7.329470 7.762117 9.367882 7.628172 5.958462 29 C 6.539927 7.059258 8.253767 6.554739 5.483567 30 C 7.503859 7.955975 9.365206 7.626021 6.284214 31 C 8.875243 9.282518 10.661060 8.923814 7.692957 32 H 1.090878 2.809425 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714766 1.085744 2.893506 4.194698 3.000954 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421656 2.686494 3.747832 3.732115 39 H 3.706558 3.898859 2.123256 3.543493 4.880035 40 H 5.157410 5.039520 3.415613 5.663725 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941636 2.860260 3.751087 6.231011 5.505673 43 H 4.934560 5.319886 7.125693 5.813689 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007912 45 H 6.334631 6.780277 8.538394 6.894968 4.845079 46 H 4.522986 5.212791 6.146641 4.512168 3.689292 47 H 8.269176 8.652923 10.348887 8.608953 6.854175 48 H 6.998265 7.509637 8.502993 6.866316 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402222 4.188446 6.811792 4.132507 4.810829 22 C 6.622632 7.216201 1.368392 7.975534 8.487754 23 C 2.358200 2.380525 8.590342 1.383466 1.382244 24 C 7.874287 7.707617 1.466548 9.219147 9.076529 25 C 4.522271 4.151361 7.325866 5.119922 4.784046 26 C 9.083248 9.060682 2.503737 10.444410 10.427692 27 C 8.064143 7.478000 2.472177 9.355013 8.845355 28 C 10.270697 10.044787 3.769000 11.622408 11.422489 29 C 9.377968 8.637879 3.748474 10.650247 9.992454 30 C 10.408276 9.860952 4.259104 11.721404 11.230586 31 C 11.749456 11.073402 5.686460 13.046643 12.431123 32 H 2.760819 3.816949 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602462 5.440109 5.705746 34 H 2.947728 4.203392 4.621973 4.235532 5.205816 35 H 4.576345 3.790137 4.033837 5.595142 4.953743 36 H 3.408783 2.926057 5.315651 4.184057 3.783259 37 H 4.576540 4.561197 4.306009 5.529211 5.512100 38 H 3.955204 2.860590 4.879354 5.003836 4.168830 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338374 4.694736 7.039702 4.004228 5.209383 43 H 7.534220 8.247874 2.209275 8.878387 9.507500 44 H 5.391284 4.667079 8.066023 5.860533 5.182445 45 H 9.207990 9.454521 2.733926 10.574683 10.798332 46 H 7.300195 6.520111 2.654665 8.544052 7.873879 47 H 11.200693 11.071989 4.642849 12.562482 12.449443 48 H 9.714054 8.717971 4.613319 10.928738 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780117 0.000000 23 C 4.763765 8.794371 0.000000 24 C 7.858203 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213022 8.084693 0.000000 26 C 8.895699 3.025001 11.030071 1.398391 9.195960 27 C 8.066071 3.762967 9.672805 1.398286 7.950506 28 C 9.966175 4.404187 12.122374 2.416914 10.061405 29 C 9.230800 4.943139 10.896718 2.417045 8.932918 30 C 10.122789 5.206366 12.067116 2.792794 9.945895 31 C 11.372053 6.610484 13.330348 4.220170 11.050817 32 H 4.770405 4.224608 4.818667 5.677302 5.910395 33 H 3.242546 3.771765 6.090678 4.619529 3.878425 34 H 2.644511 4.386046 5.191175 5.900066 4.125571 35 H 6.310430 4.835702 5.722500 4.811632 6.487976 36 H 5.977268 5.788442 4.312076 6.337265 6.423217 37 H 6.866091 4.695513 5.916393 5.335336 7.509513 38 H 3.744339 5.583948 5.055364 5.570199 3.224899 39 H 4.676454 7.180690 3.364805 7.310547 4.233846 40 H 4.580511 8.491041 2.155721 9.946752 5.813572 41 H 5.645357 9.351514 2.135856 9.737066 5.297895 42 H 1.077179 6.805471 4.890362 8.200902 3.141137 43 H 7.495841 1.076215 9.760845 2.939876 8.430390 44 H 3.125130 8.496510 5.740719 8.695975 1.076922 45 H 9.011414 2.729075 11.279738 2.155586 9.531863 46 H 7.465896 4.019537 8.764757 2.137951 7.245568 47 H 10.812143 5.065278 13.112438 3.397100 10.965721 48 H 9.583980 5.880747 11.042279 3.397311 9.067793 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485675 8.364496 33 H 5.684650 4.935858 6.782465 6.166415 6.994916 34 H 6.905694 6.393461 8.135123 7.703969 8.492327 35 H 6.155313 4.567262 7.079534 5.745958 6.908927 36 H 7.641653 6.262152 8.679878 7.488441 8.617479 37 H 6.510025 5.477933 7.585309 6.716376 7.679761 38 H 6.878419 5.241772 7.733335 6.315587 7.492524 39 H 8.692006 6.902667 9.568024 7.970178 9.251658 40 H 11.115094 10.188879 12.341805 11.511529 12.528666 41 H 11.112968 9.373985 12.033266 10.441318 11.732308 42 H 9.172714 8.566293 10.323542 9.787220 10.608062 43 H 2.918229 4.306193 4.251121 5.305740 5.287653 44 H 9.810040 8.420364 10.573009 9.292819 10.339621 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310415 3.326628 0.000000 34 H 9.860036 2.569547 1.773748 0.000000 35 H 8.144490 3.051610 4.221811 4.677292 0.000000 36 H 9.885684 2.507716 4.711256 4.520810 1.771418 37 H 8.977996 2.481677 4.887657 4.824467 1.768631 38 H 8.661114 4.021567 2.530846 3.477144 3.441560 39 H 10.395786 4.260711 4.486808 4.652141 3.443779 40 H 13.880474 4.514212 6.118361 4.702370 6.481132 41 H 12.868365 5.748874 6.554734 6.208337 5.498378 42 H 11.904186 4.686797 3.636816 2.543240 6.701911 43 H 6.621749 5.159314 4.589507 5.146980 5.893664 44 H 11.355657 6.844793 4.764702 5.173443 7.097978 45 H 4.571688 6.838859 5.867991 6.893403 6.637276 46 H 4.588435 5.533688 4.471875 5.918495 3.687645 47 H 2.665328 8.940389 7.657952 8.959202 8.104044 48 H 2.666965 8.006617 6.670013 8.255196 5.947830 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030779 4.588936 2.400733 0.000000 40 H 5.012721 6.203715 5.973799 4.938234 0.000000 41 H 4.425031 6.191363 4.726527 2.496964 4.284237 42 H 6.213066 6.990962 4.555223 5.339198 4.216695 43 H 6.831244 5.669367 6.558945 8.232594 9.327575 44 H 7.099283 8.264028 3.743433 4.593963 6.582521 45 H 7.975079 6.751383 7.385588 9.197414 11.158006 46 H 5.407589 4.834083 4.361611 5.890335 9.428251 47 H 9.673621 8.510775 8.750572 10.620949 13.245277 48 H 7.710648 7.101365 6.423450 7.945964 11.846204 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.390223 7.451956 0.000000 44 H 5.497805 4.153381 9.283162 0.000000 45 H 11.556147 9.167811 2.260228 10.223824 0.000000 46 H 8.356575 8.027166 4.769050 7.688019 4.279918 47 H 13.081592 11.124395 4.703255 11.485172 2.451355 48 H 10.378815 10.227723 6.322890 9.316626 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468071554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069752303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1447 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3099 2861. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003448 -0.000002029 2 9 0.000000173 -0.000003790 -0.000001432 3 9 0.000000265 -0.000000423 -0.000001654 4 8 -0.000000135 0.000001482 0.000000548 5 7 -0.000001184 -0.000001934 0.000003068 6 7 0.000000175 0.000000188 -0.000001268 7 7 -0.000000890 -0.000000410 0.000004019 8 7 -0.000001610 -0.000002714 0.000004935 9 7 -0.000000287 0.000005636 0.000001800 10 6 0.000000005 -0.000000395 -0.000000083 11 6 0.000000505 -0.000000750 -0.000002127 12 6 -0.000000424 -0.000002003 0.000001159 13 6 0.000000045 -0.000000483 -0.000000370 14 6 0.000000923 0.000001096 -0.000003399 15 6 0.000000525 -0.000001051 -0.000001915 16 6 0.000000219 -0.000002061 -0.000001307 17 6 0.000000243 0.000001361 -0.000000275 18 6 0.000000245 -0.000000555 -0.000001076 19 6 0.000000281 -0.000002147 -0.000001605 20 6 0.000000108 0.000001348 -0.000000799 21 6 -0.000000628 -0.000003240 0.000003362 22 6 0.000000166 -0.000002585 -0.000001342 23 6 0.000000507 -0.000000458 -0.000000832 24 6 0.000000068 0.000000745 -0.000000565 25 6 -0.000001241 -0.000000476 0.000005153 26 6 0.000000275 0.000000139 -0.000000330 27 6 0.000000154 0.000002704 -0.000000002 28 6 0.000000068 0.000001455 -0.000000138 29 6 0.000000265 0.000003970 0.000000744 30 6 -0.000000034 0.000003292 0.000000712 31 6 -0.000000407 0.000004556 0.000001406 32 1 0.000000702 -0.000002026 -0.000002813 33 1 -0.000000503 -0.000001731 0.000001707 34 1 -0.000000251 -0.000003403 0.000000580 35 1 0.000000799 0.000002344 -0.000002805 36 1 0.000000982 0.000001348 -0.000003711 37 1 0.000001266 0.000000754 -0.000004842 38 1 -0.000000382 0.000001522 0.000001874 39 1 0.000000114 0.000002690 -0.000000020 40 1 0.000000434 -0.000003505 -0.000001950 41 1 0.000000233 0.000002693 -0.000000580 42 1 -0.000000871 -0.000004667 0.000002705 43 1 0.000000238 -0.000003512 -0.000001333 44 1 -0.000001617 0.000000390 0.000006219 45 1 0.000000131 -0.000001399 -0.000000718 46 1 0.000000094 0.000003182 -0.000000018 47 1 -0.000000110 0.000000835 0.000000259 48 1 -0.000000096 0.000005435 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000070 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 5.41D-11 DEPred=-1.13D-11 R=-4.79D+00 Trust test=-4.79D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.51362336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12704 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00002 -0.00002 1.24177 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99095 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96977 D34 -0.81955 -0.00000 0.00000 -0.00002 -0.00002 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23090 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00002 -0.00002 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93017 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00004 -0.00004 1.85357 D64 -1.27817 -0.00000 0.00000 -0.00004 -0.00004 -1.27821 D65 -2.27088 -0.00000 0.00000 -0.00004 -0.00004 -2.27092 D66 0.88053 -0.00000 0.00000 -0.00004 -0.00004 0.88049 D67 -0.17794 -0.00000 0.00000 -0.00004 -0.00004 -0.17798 D68 2.97346 -0.00000 0.00000 -0.00004 -0.00004 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00007 -0.00007 -3.03724 D90 0.10462 -0.00000 0.00000 -0.00007 -0.00007 0.10455 D91 0.10999 -0.00000 0.00000 -0.00008 -0.00008 0.10991 D92 -3.03140 -0.00000 0.00000 -0.00008 -0.00008 -3.03148 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.085044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735931 -1.589678 2.604818 2 9 0 -3.553223 -0.922634 1.742767 3 9 0 -6.929456 -0.949161 -1.488857 4 8 0 -0.781926 0.296220 -1.225462 5 7 0 -2.163003 1.985908 0.796638 6 7 0 1.557660 -1.052105 0.242959 7 7 0 -1.952338 2.722425 -0.314827 8 7 0 -3.770069 3.465061 0.788703 9 7 0 8.637596 0.813594 -1.740376 10 6 0 -1.499935 -0.193372 -0.121925 11 6 0 -0.867500 -1.557371 0.270761 12 6 0 -1.362039 0.809637 1.042992 13 6 0 -2.968106 -0.399156 -0.485152 14 6 0 -0.773064 -2.484108 -0.937968 15 6 0 0.486271 -1.378385 0.890776 16 6 0 -3.928672 -0.756635 0.453150 17 6 0 -3.409636 -0.235941 -1.795241 18 6 0 2.649089 -0.943711 1.072454 19 6 0 -5.261911 -0.947371 0.151681 20 6 0 -4.738691 -0.418069 -2.151167 21 6 0 -3.256467 2.432381 1.429560 22 6 0 2.388549 -1.197848 2.391556 23 6 0 -5.642517 -0.770711 -1.166616 24 6 0 3.943406 -0.573154 0.490910 25 6 0 -2.941004 3.596743 -0.270566 26 6 0 5.117472 -0.564126 1.250506 27 6 0 4.009645 -0.218198 -0.859949 28 6 0 6.324771 -0.207164 0.682298 29 6 0 5.212729 0.139565 -1.438587 30 6 0 6.379324 0.147814 -0.669355 31 6 0 7.625330 0.515348 -1.260787 32 1 0 -1.527363 -1.994831 1.021244 33 1 0 -0.315963 1.101880 1.117581 34 1 0 -1.683465 0.381049 1.987363 35 1 0 -0.090127 -2.060825 -1.669912 36 1 0 -1.751050 -2.613677 -1.398596 37 1 0 -0.399865 -3.460408 -0.633917 38 1 0 -1.005502 1.237595 -1.313726 39 1 0 -2.679799 0.034383 -2.543584 40 1 0 -5.973246 -1.219493 0.915775 41 1 0 -5.075219 -0.290633 -3.169009 42 1 0 -3.627271 1.983617 2.335888 43 1 0 3.062516 -1.175339 3.230306 44 1 0 -3.059352 4.354121 -1.026961 45 1 0 5.093010 -0.845462 2.293911 46 1 0 3.101002 -0.226850 -1.443324 47 1 0 7.228186 -0.204107 1.274688 48 1 0 5.256891 0.413996 -2.482642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713587 4.673655 0.000000 4 O 4.531175 4.239820 6.277936 0.000000 5 N 4.945518 3.359686 6.046255 2.975115 0.000000 6 N 2.557851 5.327975 8.662616 3.073744 4.835227 7 N 5.860490 4.481404 6.295284 2.843517 1.349886 8 N 7.010898 4.495456 5.886796 4.798688 2.184174 9 N 9.332350 12.796986 15.668557 9.447762 11.156331 10 C 3.792611 2.867908 5.649727 1.404646 2.456151 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549295 2.879537 6.363942 2.397084 1.444246 13 C 4.968415 2.362205 4.123375 2.410600 2.824838 14 C 3.953277 4.165793 6.368729 2.795166 4.992177 15 C 1.744968 4.153446 7.799993 2.981793 4.283221 16 C 5.204052 1.353378 3.579548 3.718636 3.279804 17 C 6.195067 3.606891 3.604398 2.740932 3.634357 18 C 2.534874 6.238464 9.915083 4.311578 5.640476 19 C 6.511877 2.334905 2.339247 4.849052 4.315475 20 C 7.345989 4.101542 2.349503 4.125910 4.593782 21 C 5.787696 3.382644 5.782978 4.211375 1.339996 22 C 1.711771 5.983421 10.096766 5.036564 5.778988 23 C 7.455133 3.585071 1.338618 4.976660 4.853898 24 C 3.973641 7.608464 11.058028 5.102010 6.628009 25 C 6.977581 4.985287 6.169054 4.057942 2.083026 26 C 4.699343 8.692054 12.360454 6.455502 7.727483 27 C 4.960119 8.029156 10.981519 4.832947 6.760470 28 C 6.069807 9.960485 13.451357 7.375506 8.767266 29 C 6.275439 9.385691 12.191001 6.000487 7.925064 30 C 6.751813 10.277144 13.379034 7.184342 8.859971 31 C 8.175442 11.664012 14.630058 8.410185 10.109748 32 H 2.791838 2.402980 6.047862 3.294280 4.037422 33 H 3.250052 3.869027 7.398553 2.521123 2.072697 34 H 3.180957 2.292468 6.432262 3.337996 2.055081 35 H 4.379232 4.993485 6.931450 2.496354 5.172692 36 H 4.822963 3.996952 5.440096 3.071918 5.113213 37 H 3.908845 4.693889 7.047896 3.822061 5.900636 38 H 5.136249 4.527651 6.317104 0.971578 2.520600 39 H 6.388335 4.477897 4.487694 2.325495 3.902898 40 H 6.928416 2.574597 2.601860 5.816535 4.980636 41 H 8.294218 5.180873 2.587424 4.749119 5.421254 42 H 5.646086 2.967081 5.842457 4.860711 2.124470 43 H 2.444567 6.785619 11.052654 6.066225 6.574365 44 H 7.932385 5.979920 6.581479 4.657535 3.120478 45 H 4.431102 8.664125 12.603959 6.942932 7.931470 46 H 4.882451 7.410399 10.056535 3.924053 6.133799 47 H 6.770409 10.815460 14.444069 8.406127 9.655006 48 H 7.094790 9.861987 12.302555 6.169416 8.263137 6 7 8 9 10 6 N 0.000000 7 N 5.184427 0.000000 8 N 7.006234 2.252428 0.000000 9 N 7.585509 10.854609 12.937414 0.000000 10 C 3.196787 2.956983 4.400782 10.315178 0.000000 11 C 2.477391 4.453811 5.823915 10.000650 1.553921 12 C 3.553981 2.418860 3.593681 10.379781 1.543396 13 C 4.630232 3.287105 4.147050 11.736212 1.526371 14 C 2.979512 5.374660 6.881572 10.003960 2.538058 15 C 1.293831 4.921070 6.448707 8.841484 2.524844 16 C 5.498301 4.074254 4.237979 12.852559 2.558660 17 C 5.430876 3.614869 4.528145 12.092988 2.539440 18 C 1.375147 6.044686 7.792520 6.845609 4.382231 19 C 6.820986 4.963698 4.701164 14.137792 3.846536 20 C 6.765935 4.582424 4.965859 13.439152 3.828558 21 C 6.060155 2.197217 1.319437 12.415221 3.519529 22 C 2.308266 6.444871 7.889261 7.756891 4.737813 23 C 7.342249 5.152180 5.027036 14.379181 4.311111 24 C 2.445948 6.802194 8.711691 5.379324 5.490880 25 C 6.489489 1.320549 1.351569 11.998760 4.057554 26 C 3.731694 7.951974 9.769135 4.820245 6.768390 27 C 2.814967 6.670058 8.764041 4.822621 5.558846 28 C 4.861306 8.836701 10.742549 3.501494 7.865938 29 C 4.196094 7.698843 9.834145 3.503585 6.848672 30 C 5.051788 8.727594 10.776838 2.586531 7.905619 31 C 6.444748 9.874095 11.948068 1.159155 9.223326 32 H 3.318408 4.921199 5.907133 10.901385 2.133740 33 H 2.985812 2.712136 4.198052 9.403044 2.148451 34 H 3.949907 3.294604 3.911756 10.982142 2.193796 35 H 2.718785 5.308820 7.079702 9.189146 2.805567 36 H 4.010084 5.448767 6.768439 10.944723 2.747877 37 H 3.225017 6.382743 7.832256 10.058183 3.485085 38 H 3.773035 2.024604 4.126093 9.661839 1.926790 39 H 5.186649 3.566809 4.905341 11.372587 2.703402 40 H 7.562753 5.763748 5.178337 14.988838 4.705343 41 H 7.497762 5.193963 5.610003 13.831182 4.698599 42 H 6.362348 3.221417 2.146823 12.977359 3.912248 43 H 3.347241 7.273877 8.612720 7.729493 5.746100 44 H 7.221965 2.096437 2.142937 12.241850 4.891887 45 H 4.092409 8.316986 9.969977 5.620679 7.051838 46 H 2.430330 5.958857 8.113185 5.641333 4.787049 47 H 5.825671 9.765919 11.604335 3.480340 8.839160 48 H 4.823139 7.874088 10.074557 3.484222 7.183076 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061091 0.000000 15 C 1.499717 2.868250 3.845099 2.480495 0.000000 16 C 3.169419 3.064103 1.389564 3.857102 4.479934 17 C 3.532279 3.652595 1.392093 3.569410 4.868055 18 C 3.658646 4.377699 5.854533 4.257435 2.213533 19 C 4.438144 4.369269 2.442875 4.868125 5.811509 20 C 4.706364 4.807462 2.431242 4.633203 6.121753 21 C 4.792504 2.524201 3.430288 5.995360 5.368455 22 C 3.902421 4.462683 6.132464 4.768227 2.429732 23 C 5.048333 5.069748 2.784765 5.167164 6.493394 24 C 4.915482 5.510413 6.982261 5.285691 3.572124 25 C 5.581876 3.462155 4.001748 6.490157 6.151977 26 C 6.145431 6.626790 8.271414 6.570704 4.715977 27 C 5.182513 5.790736 6.990153 5.292895 4.101858 28 C 7.329474 7.762154 9.367890 7.628171 5.958465 29 C 6.539927 7.059377 8.253806 6.554692 5.483567 30 C 7.503861 7.956057 9.365231 7.625996 6.284215 31 C 8.875244 9.282607 10.661088 8.923786 7.692958 32 H 1.090878 2.809421 2.625100 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158549 2.616626 34 H 2.714773 1.085744 2.893502 4.194701 3.000977 35 H 2.150346 4.149357 3.528111 1.086882 2.712026 36 H 2.164070 4.222767 2.686952 1.088772 3.431149 37 H 2.158397 4.687333 3.998657 1.088525 2.728506 38 H 3.215817 2.421650 2.686504 3.747838 3.732100 39 H 3.706568 3.898850 2.123257 3.543507 4.880035 40 H 5.157406 5.039521 3.415613 5.663700 6.461519 41 H 5.580460 5.721822 3.413911 5.319531 6.971028 42 H 4.941627 2.860260 3.751050 6.230987 5.505691 43 H 4.934559 5.319884 7.125692 5.813695 3.485923 44 H 6.436927 4.441727 4.784927 7.210853 7.007909 45 H 6.334638 6.780252 8.538383 6.895000 4.845084 46 H 4.522984 5.212946 6.146695 4.512093 3.689292 47 H 8.269180 8.652938 10.348887 8.608964 6.854177 48 H 6.998264 7.509785 8.503045 6.866250 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609499 6.740383 0.000000 19 C 1.380141 2.779848 7.964405 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402214 4.188406 6.811836 4.132493 4.810785 22 C 6.622641 7.216197 1.368392 7.975545 8.487753 23 C 2.358199 2.380526 8.590348 1.383465 1.382244 24 C 7.874306 7.707622 1.466548 9.219163 9.076532 25 C 4.522295 4.151352 7.325883 5.119948 4.784041 26 C 9.083257 9.060676 2.503737 10.444418 10.427687 27 C 8.064182 7.478023 2.472178 9.355044 8.845371 28 C 10.270712 10.044785 3.769000 11.622420 11.422487 29 C 9.378009 8.637904 3.748475 10.650280 9.992472 30 C 10.408305 9.860965 4.259105 11.721428 11.230594 31 C 11.749488 11.073417 5.686461 13.046669 12.431132 32 H 2.760823 3.816966 4.306998 3.974941 4.781527 33 H 4.116700 4.454786 3.602500 5.440110 5.705742 34 H 2.947726 4.203384 4.622020 4.235529 5.205807 35 H 4.576323 3.790125 4.033835 5.595116 4.953726 36 H 3.408754 2.926066 5.315647 4.184027 3.783261 37 H 4.576525 4.561204 4.305994 5.529196 5.512104 38 H 3.955215 2.860599 4.879343 5.003850 4.168841 39 H 3.341528 1.079702 6.513789 3.859481 2.144234 40 H 2.146751 3.858636 8.628166 1.078836 3.401844 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338343 4.694682 7.039759 4.004186 5.209320 43 H 7.534229 8.247869 2.209275 8.878399 9.507499 44 H 5.391315 4.667079 8.066031 5.860570 5.182453 45 H 9.207988 9.454506 2.733928 10.574683 10.798321 46 H 7.300247 6.520149 2.654667 8.544092 7.873906 47 H 11.200701 11.071981 4.642849 12.562489 12.449435 48 H 9.714105 8.718007 4.613319 10.928778 10.035631 21 22 23 24 25 21 C 0.000000 22 C 6.780134 0.000000 23 C 4.763733 8.794376 0.000000 24 C 7.858274 2.533827 9.730176 0.000000 25 C 2.084630 7.647165 5.213034 8.084738 0.000000 26 C 8.895728 3.024999 11.030073 1.398391 9.195951 27 C 8.066214 3.762971 9.672825 1.398285 7.950640 28 C 9.966229 4.404187 12.122377 2.416915 10.061423 29 C 9.230957 4.943143 10.896739 2.417045 8.933069 30 C 10.122903 5.206368 12.067129 2.792795 9.945987 31 C 11.372180 6.610485 13.330362 4.220171 11.050925 32 H 4.770401 4.224608 4.818681 5.677300 5.910402 33 H 3.242550 3.771756 6.090676 4.619597 3.878419 34 H 2.644512 4.386067 5.191168 5.900131 4.125571 35 H 6.310415 4.835710 5.722476 4.811623 6.487969 36 H 5.977244 5.788446 4.312059 6.337255 6.423220 37 H 6.866081 4.695521 5.916387 5.335304 7.509513 38 H 3.744326 5.583913 5.055377 5.570207 3.224893 39 H 4.676410 7.180679 3.364805 7.310547 4.233822 40 H 4.580506 8.491055 2.155722 9.946770 5.813606 41 H 5.645307 9.351511 2.135856 9.737064 5.297880 42 H 1.077179 6.805506 4.890304 8.200986 3.141137 43 H 7.495857 1.076215 9.760852 2.939878 8.430369 44 H 3.125130 8.496485 5.740744 8.696010 1.076922 45 H 9.011389 2.729069 11.279733 2.155587 9.531795 46 H 7.466082 4.019544 8.764786 2.137951 7.245761 47 H 10.812170 5.065274 13.112437 3.397100 10.965706 48 H 9.584178 5.880751 11.042307 3.397311 9.068001 26 27 28 29 30 26 C 0.000000 27 C 2.408519 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419713 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800979 6.111774 8.060189 7.485670 8.364494 33 H 5.684668 4.936002 6.782507 6.166561 6.995015 34 H 6.905726 6.393574 8.135172 7.704086 8.492415 35 H 6.155326 4.567215 7.079539 5.745913 6.908907 36 H 7.641662 6.262114 8.679880 7.488401 8.617459 37 H 6.510031 5.477845 7.585298 6.716286 7.679708 38 H 6.878393 5.241846 7.733326 6.315667 7.492562 39 H 8.691994 6.902687 9.568016 7.970199 9.251665 40 H 11.115105 10.188910 12.341820 11.511563 12.528692 41 H 11.112959 9.373994 12.033258 10.441326 11.732308 42 H 9.172763 8.566438 10.323614 9.787379 10.608185 43 H 2.918224 4.306200 4.251119 5.305747 5.287656 44 H 9.810018 8.420494 10.573015 9.292967 10.339705 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143285 3.389217 47 H 2.141335 3.862109 1.080322 3.397358 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310522 3.326619 0.000000 34 H 9.860130 2.569545 1.773748 0.000000 35 H 8.144466 3.051610 4.221827 4.677300 0.000000 36 H 9.885661 2.507715 4.711262 4.520805 1.771418 37 H 8.977936 2.481678 4.887663 4.824472 1.768630 38 H 8.661160 4.021568 2.530838 3.477139 3.441563 39 H 10.395796 4.260730 4.486803 4.652133 3.443777 40 H 13.880502 4.514215 6.118361 4.702367 6.481103 41 H 12.868366 5.748895 6.554728 6.208327 5.498364 42 H 11.904323 4.686785 3.636825 2.543241 6.701891 43 H 6.621752 5.159313 4.589493 5.146997 5.893673 44 H 11.355759 6.844803 4.764695 5.173444 7.097973 45 H 4.571687 6.838865 5.867953 6.893396 6.637313 46 H 4.588433 5.533681 4.472069 5.918639 3.687562 47 H 2.665328 8.940390 7.657968 8.959232 8.104060 48 H 2.666965 8.006609 6.670194 8.255336 5.947763 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923690 4.785412 0.000000 39 H 3.030808 4.588953 2.400737 0.000000 40 H 5.012684 6.203694 5.973812 4.938234 0.000000 41 H 4.425042 6.191373 4.726537 2.496964 4.284237 42 H 6.213026 6.990944 4.555207 5.339145 4.216661 43 H 6.831249 5.669377 6.558906 8.232582 9.327593 44 H 7.099294 8.264031 3.743430 4.593946 6.582565 45 H 7.975109 6.751429 7.385528 9.197394 11.158009 46 H 5.407528 4.833953 4.361739 5.890371 9.428290 47 H 9.673632 8.510783 8.750544 10.620935 13.245287 48 H 7.710590 7.101245 6.423570 7.945997 11.846244 41 42 43 44 45 41 H 0.000000 42 H 6.129654 0.000000 43 H 10.390219 7.451995 0.000000 44 H 5.497802 4.153381 9.283130 0.000000 45 H 11.556133 9.167811 2.260213 10.223740 0.000000 46 H 8.356593 8.027345 4.769060 7.688213 4.279919 47 H 13.081579 11.124443 4.703248 11.485142 2.451352 48 H 10.378830 10.227917 6.322898 9.316839 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892400 0.0624080 0.0604968 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2450598002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2052278770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000005 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3314 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2779 2553. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000003485 -0.000002191 2 9 0.000000246 -0.000003810 -0.000001401 3 9 0.000000648 -0.000000399 -0.000001436 4 8 0.000000071 0.000001399 0.000000506 5 7 -0.000000406 -0.000001900 0.000002841 6 7 0.000000580 0.000000269 -0.000001391 7 7 -0.000001042 -0.000000229 0.000003976 8 7 -0.000000875 -0.000002300 0.000005096 9 7 -0.000000203 0.000005704 0.000001751 10 6 0.000000014 -0.000000372 -0.000000360 11 6 0.000000454 -0.000000634 -0.000002118 12 6 -0.000000389 -0.000001846 0.000001391 13 6 0.000000229 -0.000000303 -0.000000744 14 6 0.000000930 0.000000973 -0.000003529 15 6 0.000000359 -0.000001179 -0.000001530 16 6 -0.000000009 -0.000002207 -0.000000885 17 6 0.000000115 0.000001253 -0.000000418 18 6 0.000000022 -0.000000631 -0.000001098 19 6 0.000000639 -0.000002120 -0.000001259 20 6 0.000000260 0.000001310 -0.000000577 21 6 -0.000001460 -0.000003456 0.000003505 22 6 0.000000423 -0.000002521 -0.000001404 23 6 -0.000000110 -0.000000359 -0.000001775 24 6 0.000000317 0.000000777 -0.000000298 25 6 -0.000001769 -0.000000830 0.000005006 26 6 -0.000000002 0.000000014 -0.000000338 27 6 -0.000000001 0.000002763 -0.000000096 28 6 -0.000000049 0.000001245 0.000000547 29 6 -0.000000294 0.000003964 0.000000559 30 6 -0.000000010 0.000003352 0.000000597 31 6 0.000000018 0.000004628 0.000001250 32 1 0.000000543 -0.000002005 -0.000002769 33 1 -0.000000521 -0.000001712 0.000001739 34 1 -0.000000311 -0.000003581 0.000000591 35 1 0.000000830 0.000002390 -0.000002812 36 1 0.000001030 0.000001385 -0.000003628 37 1 0.000001266 0.000000783 -0.000004801 38 1 -0.000000519 0.000001536 0.000001840 39 1 0.000000072 0.000002641 0.000000132 40 1 0.000000253 -0.000003507 -0.000001924 41 1 0.000000233 0.000002664 -0.000000519 42 1 -0.000000886 -0.000004628 0.000002824 43 1 0.000000214 -0.000003487 -0.000001413 44 1 -0.000001511 0.000000323 0.000006196 45 1 0.000000137 -0.000001438 -0.000000875 46 1 0.000000132 0.000003207 0.000000045 47 1 0.000000044 0.000000830 0.000000237 48 1 -0.000000033 0.000005528 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000074 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -4.14D-11 DEPred=-5.09D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.39902473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51394 0.48606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 0.00000 0.00545 D2 -3.12733 -0.00000 -0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12704 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00002 1.96348 D14 -2.24634 0.00000 0.00001 0.00000 0.00002 -2.24632 D15 -0.17692 0.00000 0.00001 0.00000 0.00002 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 0.00000 0.00001 -0.90842 D31 1.24177 0.00000 0.00001 0.00000 0.00001 1.24178 D32 -2.99095 0.00000 0.00001 0.00000 0.00001 -2.99094 D33 -2.96977 0.00000 0.00001 0.00000 0.00001 -2.96976 D34 -0.81956 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23090 0.00000 0.00001 0.00000 0.00001 1.23091 D36 1.18633 0.00000 0.00001 0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 0.00000 0.00001 -2.94665 D38 -0.89619 0.00000 0.00001 0.00000 0.00001 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10962 0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93017 0.00000 0.00001 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00002 -0.00000 0.00002 1.85358 D64 -1.27821 0.00000 0.00002 -0.00000 0.00002 -1.27819 D65 -2.27092 0.00000 0.00002 -0.00000 0.00002 -2.27090 D66 0.88049 0.00000 0.00002 -0.00000 0.00002 0.88051 D67 -0.17798 0.00000 0.00002 -0.00000 0.00002 -0.17796 D68 2.97343 0.00000 0.00002 -0.00000 0.00002 2.97345 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14024 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03724 0.00000 0.00003 -0.00000 0.00003 -3.03721 D90 0.10455 0.00000 0.00003 -0.00000 0.00003 0.10459 D91 0.10991 0.00000 0.00004 -0.00000 0.00003 0.10995 D92 -3.03148 0.00000 0.00004 -0.00000 0.00003 -3.03145 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13775 D102 0.01224 0.00000 0.00001 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.633683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589708 2.604816 2 9 0 -3.553216 -0.922603 1.742776 3 9 0 -6.929464 -0.949150 -1.488833 4 8 0 -0.781925 0.296195 -1.225481 5 7 0 -2.162981 1.985909 0.796617 6 7 0 1.557654 -1.052113 0.242960 7 7 0 -1.952332 2.722408 -0.314863 8 7 0 -3.770032 3.465078 0.788695 9 7 0 8.637578 0.813652 -1.740355 10 6 0 -1.499931 -0.193382 -0.121936 11 6 0 -0.867505 -1.557382 0.270760 12 6 0 -1.362021 0.809635 1.042972 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773071 -2.484128 -0.937963 15 6 0 0.486266 -1.378400 0.890776 16 6 0 -3.928670 -0.756618 0.453158 17 6 0 -3.409641 -0.235962 -1.795243 18 6 0 2.649083 -0.943724 1.072457 19 6 0 -5.261912 -0.947348 0.151698 20 6 0 -4.738698 -0.418084 -2.151161 21 6 0 -3.256428 2.432401 1.429555 22 6 0 2.388545 -1.197874 2.391556 23 6 0 -5.642522 -0.770704 -1.166600 24 6 0 3.943398 -0.573155 0.490916 25 6 0 -2.940988 3.596736 -0.270594 26 6 0 5.117470 -0.564166 1.250502 27 6 0 4.009628 -0.218148 -0.859930 28 6 0 6.324767 -0.207189 0.682298 29 6 0 5.212709 0.139631 -1.438565 30 6 0 6.379311 0.147843 -0.669341 31 6 0 7.625314 0.515393 -1.260769 32 1 0 -1.527373 -1.994834 1.021244 33 1 0 -0.315942 1.101872 1.117551 34 1 0 -1.683442 0.381055 1.987349 35 1 0 -0.090130 -2.060854 -1.669908 36 1 0 -1.751057 -2.613693 -1.398594 37 1 0 -0.399880 -3.460428 -0.633905 38 1 0 -1.005503 1.237568 -1.313758 39 1 0 -2.679804 0.034346 -2.543593 40 1 0 -5.973246 -1.219453 0.915798 41 1 0 -5.075229 -0.290661 -3.169003 42 1 0 -3.627217 1.983655 2.335898 43 1 0 3.062512 -1.175368 3.230306 44 1 0 -3.059344 4.354104 -1.026997 45 1 0 5.093015 -0.845546 2.293895 46 1 0 3.100979 -0.226771 -1.443298 47 1 0 7.228188 -0.204162 1.274681 48 1 0 5.256865 0.414103 -2.482609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531190 4.239820 6.277936 0.000000 5 N 4.945532 3.359675 6.046256 2.975119 0.000000 6 N 2.557852 5.327965 8.662614 3.073741 4.835208 7 N 5.860513 4.481385 6.295267 2.843517 1.349886 8 N 7.010907 4.495445 5.886811 4.798698 2.184174 9 N 9.332349 12.796962 15.668553 9.447746 11.156276 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383654 3.809159 12 C 3.549309 2.879533 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824839 14 C 3.953270 4.165804 6.368735 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283218 16 C 5.204050 1.353377 3.579548 3.718636 3.279799 17 C 6.195069 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238452 9.915080 4.311581 5.640461 19 C 6.511873 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787702 3.382638 5.782998 4.211384 1.339997 22 C 1.711771 5.983412 10.096761 5.036575 5.778988 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608449 11.058025 5.102007 6.627981 25 C 6.977599 4.985269 6.169045 4.057947 2.083026 26 C 4.699343 8.692043 12.360453 6.455508 7.727475 27 C 4.960117 8.029131 10.981513 4.832924 6.760408 28 C 6.069808 9.960471 13.451356 7.375506 8.767247 29 C 6.275437 9.385665 12.190994 6.000463 7.924997 30 C 6.751812 10.277123 13.379030 7.184330 8.859925 31 C 8.175441 11.663989 14.630054 8.410170 10.109697 32 H 2.791837 2.402983 6.047854 3.294280 4.037421 33 H 3.250076 3.869024 7.398554 2.521122 2.072697 34 H 3.180962 2.292465 6.432265 3.337995 2.055081 35 H 4.379225 4.993495 6.931463 2.496353 5.172693 36 H 4.822958 3.996969 5.440106 3.071910 5.113215 37 H 3.908831 4.693899 7.047900 3.822059 5.900636 38 H 5.136272 4.527646 6.317096 0.971578 2.520605 39 H 6.388340 4.477896 4.487694 2.325495 3.902910 40 H 6.928411 2.574598 2.601858 5.816535 4.980629 41 H 8.294217 5.180873 2.587425 4.749120 5.421264 42 H 5.646084 2.967087 5.842495 4.860723 2.124471 43 H 2.444568 6.785609 11.052648 6.066237 6.574366 44 H 7.932406 5.979899 6.581461 4.657538 3.120478 45 H 4.431102 8.664121 12.603959 6.942947 7.931486 46 H 4.882448 7.410369 10.056526 3.924014 6.133714 47 H 6.770410 10.815449 14.444069 8.406133 9.654999 48 H 7.094789 9.861957 12.302547 6.169381 8.263051 6 7 8 9 10 6 N 0.000000 7 N 5.184416 0.000000 8 N 7.006216 2.252428 0.000000 9 N 7.585509 10.854564 12.937346 0.000000 10 C 3.196779 2.956978 4.400787 10.315159 0.000000 11 C 2.477391 4.453808 5.823918 10.000650 1.553921 12 C 3.553959 2.418860 3.593681 10.379736 1.543397 13 C 4.630227 3.287093 4.147060 11.736198 1.526371 14 C 2.979518 5.374655 6.881581 10.003975 2.538059 15 C 1.293832 4.921072 6.448703 8.841483 2.524844 16 C 5.498296 4.074236 4.237979 12.852542 2.558660 17 C 5.430874 3.614862 4.528168 12.092981 2.539440 18 C 1.375147 6.044683 7.792502 6.845608 4.382226 19 C 6.820981 4.963679 4.701167 14.137779 3.846536 20 C 6.765934 4.582414 4.965885 13.439148 3.828558 21 C 6.060134 2.197217 1.319437 12.415154 3.519537 22 C 2.308266 6.444884 7.889256 7.756890 4.737816 23 C 7.342247 5.152164 5.027052 14.379174 4.311112 24 C 2.445947 6.802180 8.711659 5.379324 5.490870 25 C 6.489477 1.320550 1.351569 11.998706 4.057553 26 C 3.731692 7.951983 9.769123 4.820246 6.768388 27 C 2.814968 6.670002 8.763973 4.822622 5.558822 28 C 4.861304 8.836698 10.742524 3.501494 7.865932 29 C 4.196094 7.698783 9.834069 3.503585 6.848646 30 C 5.051788 8.727560 10.776784 2.586531 7.905602 31 C 6.444747 9.874054 11.948006 1.159155 9.223308 32 H 3.318409 4.921193 5.907134 10.901387 2.133739 33 H 2.985786 2.712143 4.198050 9.402990 2.148451 34 H 3.949881 3.294604 3.911755 10.982093 2.193795 35 H 2.718789 5.308818 7.079713 9.189158 2.805568 36 H 4.010088 5.448757 6.768452 10.944735 2.747876 37 H 3.225030 6.382739 7.832263 10.058213 3.485085 38 H 3.773034 2.024604 4.126102 9.661817 1.926789 39 H 5.186649 3.566809 4.905370 11.372583 2.703402 40 H 7.562749 5.763727 5.178333 14.988824 4.705343 41 H 7.497763 5.193957 5.610035 13.831183 4.698599 42 H 6.362323 3.221417 2.146823 12.977285 3.912260 43 H 3.347241 7.273894 8.612715 7.729491 5.746104 44 H 7.221956 2.096436 2.142938 12.241800 4.891885 45 H 4.092406 8.317021 9.969991 5.620680 7.051844 46 H 2.430331 5.958773 8.113096 5.641334 4.787013 47 H 5.825669 9.765931 11.604324 3.480340 8.839159 48 H 4.823140 7.874002 10.074459 3.484222 7.183043 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480494 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377682 5.854529 4.257437 2.213533 19 C 4.438145 4.369268 2.442874 4.868135 5.811505 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792507 2.524201 3.430302 5.995369 5.368449 22 C 3.902421 4.462681 6.132464 4.768225 2.429731 23 C 5.048332 5.069751 2.784765 5.167170 6.493392 24 C 4.915482 5.510386 6.982254 5.285698 3.572124 25 C 5.581875 3.462156 4.001744 6.490158 6.151978 26 C 6.145430 6.626780 8.271413 6.570701 4.715976 27 C 5.182513 5.790682 6.990136 5.292917 4.101858 28 C 7.329472 7.762134 9.367886 7.628172 5.958464 29 C 6.539927 7.059321 8.253788 6.554714 5.483567 30 C 7.503860 7.956017 9.365219 7.626008 6.284215 31 C 8.875244 9.282564 10.661075 8.923800 7.692958 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158545 2.616623 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421654 2.686498 3.747835 3.732109 39 H 3.706563 3.898855 2.123257 3.543499 4.880035 40 H 5.157408 5.039520 3.415613 5.663713 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941633 2.860260 3.751074 6.231002 5.505681 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007911 45 H 6.334634 6.780261 8.538387 6.894986 4.845081 46 H 4.522985 5.212874 6.146670 4.512127 3.689292 47 H 8.269178 8.652928 10.348886 8.608960 6.854176 48 H 6.998264 7.509715 8.503021 6.866280 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188431 6.811813 4.132503 4.810812 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707620 1.466548 9.219155 9.076531 25 C 4.522281 4.151357 7.325876 5.119933 4.784044 26 C 9.083251 9.060679 2.503737 10.444414 10.427690 27 C 8.064164 7.478013 2.472178 9.355030 8.845364 28 C 10.270704 10.044786 3.769000 11.622414 11.422488 29 C 9.377990 8.637894 3.748475 10.650265 9.992465 30 C 10.408291 9.860960 4.259105 11.721417 11.230592 31 C 11.749473 11.073410 5.686461 13.046657 12.431129 32 H 2.760820 3.816957 4.306998 3.974936 4.781517 33 H 4.116699 4.454788 3.602481 5.440109 5.705744 34 H 2.947727 4.203388 4.621995 4.235531 5.205812 35 H 4.576334 3.790131 4.033836 5.595130 4.953735 36 H 3.408769 2.926061 5.315648 4.184042 3.783260 37 H 4.576533 4.561200 4.306001 5.529204 5.512102 38 H 3.955209 2.860594 4.879350 5.003842 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338365 4.694716 7.039728 4.004214 5.209360 43 H 7.534224 8.247871 2.209275 8.878392 9.507499 44 H 5.391296 4.667078 8.066030 5.860548 5.182447 45 H 9.207988 9.454512 2.733927 10.574682 10.798326 46 H 7.300223 6.520132 2.654666 8.544074 7.873895 47 H 11.200696 11.071985 4.642849 12.562484 12.449439 48 H 9.714081 8.717992 4.613319 10.928760 10.035621 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763754 8.794373 0.000000 24 C 7.858238 2.533826 9.730173 0.000000 25 C 2.084631 7.647173 5.213026 8.084718 0.000000 26 C 8.895709 3.025000 11.030072 1.398391 9.195956 27 C 8.066146 3.762970 9.672816 1.398286 7.950580 28 C 9.966199 4.404187 12.122376 2.416914 10.061415 29 C 9.230882 4.943141 10.896730 2.417045 8.933002 30 C 10.122847 5.206367 12.067123 2.792795 9.945946 31 C 11.372118 6.610485 13.330356 4.220170 11.050876 32 H 4.770404 4.224608 4.818673 5.677302 5.910398 33 H 3.242547 3.771760 6.090677 4.619563 3.878422 34 H 2.644511 4.386055 5.191172 5.900098 4.125571 35 H 6.310424 4.835706 5.722488 4.811627 6.487974 36 H 5.977259 5.788444 4.312068 6.337260 6.423219 37 H 6.866088 4.695517 5.916390 5.335320 7.509513 38 H 3.744336 5.583932 5.055369 5.570206 3.224898 39 H 4.676437 7.180684 3.364805 7.310548 4.233835 40 H 4.580511 8.491047 2.155721 9.946761 5.813586 41 H 5.645338 9.351512 2.135856 9.737066 5.297888 42 H 1.077179 6.805484 4.890341 8.200942 3.141137 43 H 7.495845 1.076215 9.760848 2.939877 8.430379 44 H 3.125130 8.496498 5.740728 8.695996 1.076922 45 H 9.011394 2.729072 11.279734 2.155586 9.531825 46 H 7.465997 4.019541 8.764773 2.137951 7.245676 47 H 10.812151 5.065276 13.112437 3.397100 10.965712 48 H 9.584086 5.880750 11.042296 3.397311 9.067908 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111776 8.060190 7.485673 8.364495 33 H 5.684657 4.935933 6.782485 6.166491 6.994967 34 H 6.905707 6.393519 8.135146 7.704029 8.492371 35 H 6.155320 4.567236 7.079537 5.745933 6.908917 36 H 7.641658 6.262131 8.679880 7.488419 8.617469 37 H 6.510029 5.477886 7.585304 6.716328 7.679733 38 H 6.878407 5.241814 7.733332 6.315632 7.492546 39 H 8.692000 6.902679 9.568020 7.970191 9.251663 40 H 11.115099 10.188896 12.341812 11.511547 12.528680 41 H 11.112963 9.373991 12.033263 10.441324 11.732309 42 H 9.172733 8.566367 10.323573 9.787302 10.608122 43 H 2.918226 4.306197 4.251120 5.305744 5.287654 44 H 9.810030 8.420438 10.573014 9.292903 10.339669 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310469 3.326624 0.000000 34 H 9.860083 2.569545 1.773748 0.000000 35 H 8.144477 3.051610 4.221819 4.677296 0.000000 36 H 9.885672 2.507715 4.711259 4.520807 1.771418 37 H 8.977965 2.481678 4.887660 4.824468 1.768631 38 H 8.661140 4.021567 2.530843 3.477143 3.441561 39 H 10.395792 4.260719 4.486806 4.652137 3.443778 40 H 13.880489 4.514214 6.118361 4.702368 6.481118 41 H 12.868367 5.748883 6.554732 6.208333 5.498372 42 H 11.904253 4.686793 3.636819 2.543240 6.701904 43 H 6.621751 5.159314 4.589500 5.146986 5.893668 44 H 11.355715 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838863 5.867968 6.893395 6.637296 46 H 4.588434 5.533684 4.471978 5.918571 3.687600 47 H 2.665328 8.940390 7.657957 8.959214 8.104053 48 H 2.666965 8.006612 6.670109 8.255269 5.947794 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030793 4.588944 2.400733 0.000000 40 H 5.012703 6.203705 5.973804 4.938234 0.000000 41 H 4.425036 6.191367 4.726530 2.496964 4.284237 42 H 6.213051 6.990956 4.555218 5.339178 4.216685 43 H 6.831247 5.669372 6.558927 8.232588 9.327583 44 H 7.099288 8.264030 3.743433 4.593955 6.582539 45 H 7.975095 6.751409 7.385558 9.197403 11.158006 46 H 5.407555 4.834012 4.361682 5.890356 9.428272 47 H 9.673628 8.510781 8.750558 10.620942 13.245281 48 H 7.710617 7.101301 6.423517 7.945983 11.846226 41 42 43 44 45 41 H 0.000000 42 H 6.129697 0.000000 43 H 10.390221 7.451970 0.000000 44 H 5.497802 4.153381 9.283147 0.000000 45 H 11.556139 9.167802 2.260219 10.223779 0.000000 46 H 8.356586 8.027261 4.769055 7.688128 4.279919 47 H 13.081586 11.124412 4.703251 11.485157 2.451354 48 H 10.378825 10.227825 6.322895 9.316746 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458517944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060198731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1267 575. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000003425 -0.000002120 2 9 0.000000237 -0.000003832 -0.000001240 3 9 0.000000422 -0.000000413 -0.000001552 4 8 -0.000000068 0.000001487 0.000000539 5 7 -0.000000654 -0.000001916 0.000002731 6 7 0.000000327 0.000000234 -0.000001327 7 7 -0.000001112 -0.000000151 0.000003949 8 7 -0.000001417 -0.000002458 0.000004868 9 7 -0.000000183 0.000005674 0.000001747 10 6 0.000000041 -0.000000383 -0.000000157 11 6 0.000000536 -0.000000697 -0.000002163 12 6 -0.000000361 -0.000002047 0.000001270 13 6 0.000000197 -0.000000356 -0.000000681 14 6 0.000000933 0.000001076 -0.000003459 15 6 0.000000343 -0.000001130 -0.000001743 16 6 0.000000172 -0.000002080 -0.000001187 17 6 0.000000088 0.000001310 -0.000000390 18 6 0.000000292 -0.000000558 -0.000001026 19 6 0.000000239 -0.000002171 -0.000001495 20 6 0.000000251 0.000001333 -0.000000635 21 6 -0.000001127 -0.000003268 0.000003571 22 6 0.000000271 -0.000002569 -0.000001392 23 6 0.000000318 -0.000000388 -0.000001339 24 6 0.000000200 0.000000756 -0.000000462 25 6 -0.000001192 -0.000000824 0.000005145 26 6 0.000000107 0.000000103 -0.000000392 27 6 0.000000094 0.000002699 0.000000045 28 6 -0.000000002 0.000001388 0.000000066 29 6 0.000000117 0.000003969 0.000000704 30 6 0.000000052 0.000003338 0.000000655 31 6 -0.000000456 0.000004524 0.000001441 32 1 0.000000625 -0.000002037 -0.000002766 33 1 -0.000000515 -0.000001721 0.000001718 34 1 -0.000000283 -0.000003472 0.000000607 35 1 0.000000794 0.000002349 -0.000002792 36 1 0.000000999 0.000001357 -0.000003683 37 1 0.000001267 0.000000758 -0.000004825 38 1 -0.000000439 0.000001512 0.000001885 39 1 0.000000063 0.000002658 0.000000091 40 1 0.000000350 -0.000003518 -0.000001900 41 1 0.000000241 0.000002676 -0.000000510 42 1 -0.000000923 -0.000004716 0.000002854 43 1 0.000000216 -0.000003506 -0.000001388 44 1 -0.000001591 0.000000344 0.000006249 45 1 0.000000142 -0.000001410 -0.000000789 46 1 0.000000110 0.000003198 -0.000000009 47 1 -0.000000060 0.000000832 0.000000247 48 1 -0.000000076 0.000005471 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000036 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -3.73D-11 DEPred=-3.63D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.61059346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12733 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24178 -0.00000 0.00000 -0.00001 -0.00001 1.24177 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99095 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96977 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23090 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94665 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94898 D52 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85358 -0.00000 0.00000 -0.00002 -0.00002 1.85357 D64 -1.27819 -0.00000 0.00000 -0.00002 -0.00002 -1.27821 D65 -2.27090 -0.00000 0.00000 -0.00002 -0.00002 -2.27092 D66 0.88051 -0.00000 0.00000 -0.00002 -0.00002 0.88049 D67 -0.17796 -0.00000 0.00000 -0.00002 -0.00002 -0.17798 D68 2.97345 -0.00000 0.00000 -0.00002 -0.00002 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03721 -0.00000 0.00000 -0.00002 -0.00002 -3.03723 D90 0.10459 -0.00000 0.00000 -0.00002 -0.00002 0.10456 D91 0.10995 -0.00000 0.00000 -0.00003 -0.00003 0.10992 D92 -3.03145 -0.00000 0.00000 -0.00003 -0.00003 -3.03147 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.528534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589680 2.604819 2 9 0 -3.553223 -0.922628 1.742768 3 9 0 -6.929456 -0.949160 -1.488857 4 8 0 -0.781925 0.296217 -1.225464 5 7 0 -2.163001 1.985908 0.796636 6 7 0 1.557659 -1.052106 0.242959 7 7 0 -1.952340 2.722421 -0.314833 8 7 0 -3.770063 3.465064 0.788704 9 7 0 8.637593 0.813601 -1.740375 10 6 0 -1.499934 -0.193373 -0.121926 11 6 0 -0.867501 -1.557372 0.270762 12 6 0 -1.362037 0.809637 1.042989 13 6 0 -2.968106 -0.399156 -0.485153 14 6 0 -0.773065 -2.484111 -0.937966 15 6 0 0.486270 -1.378386 0.890777 16 6 0 -3.928672 -0.756632 0.453150 17 6 0 -3.409636 -0.235945 -1.795242 18 6 0 2.649088 -0.943712 1.072455 19 6 0 -5.261911 -0.947367 0.151682 20 6 0 -4.738691 -0.418072 -2.151168 21 6 0 -3.256461 2.432385 1.429562 22 6 0 2.388549 -1.197850 2.391557 23 6 0 -5.642517 -0.770710 -1.166615 24 6 0 3.943405 -0.573154 0.490911 25 6 0 -2.941004 3.596740 -0.270570 26 6 0 5.117472 -0.564135 1.250504 27 6 0 4.009642 -0.218188 -0.859946 28 6 0 6.324771 -0.207170 0.682297 29 6 0 5.212725 0.139577 -1.438584 30 6 0 6.379322 0.147818 -0.669354 31 6 0 7.625327 0.515354 -1.260785 32 1 0 -1.527365 -1.994831 1.021245 33 1 0 -0.315960 1.101879 1.117578 34 1 0 -1.683463 0.381049 1.987361 35 1 0 -0.090127 -2.060830 -1.669910 36 1 0 -1.751050 -2.613679 -1.398595 37 1 0 -0.399867 -3.460411 -0.633914 38 1 0 -1.005503 1.237591 -1.313731 39 1 0 -2.679798 0.034377 -2.543586 40 1 0 -5.973246 -1.219486 0.915776 41 1 0 -5.075218 -0.290639 -3.169010 42 1 0 -3.627260 1.983626 2.335894 43 1 0 3.062515 -1.175341 3.230306 44 1 0 -3.059355 4.354116 -1.026967 45 1 0 5.093012 -0.845480 2.293907 46 1 0 3.100997 -0.226833 -1.443319 47 1 0 7.228188 -0.204121 1.274685 48 1 0 5.256886 0.414016 -2.482636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531176 4.239821 6.277936 0.000000 5 N 4.945519 3.359683 6.046255 2.975116 0.000000 6 N 2.557851 5.327974 8.662615 3.073743 4.835225 7 N 5.860493 4.481398 6.295277 2.843516 1.349886 8 N 7.010898 4.495454 5.886800 4.798691 2.184174 9 N 9.332349 12.796983 15.668554 9.447758 11.156323 10 C 3.792612 2.867908 5.649727 1.404646 2.456151 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549296 2.879536 6.363942 2.397084 1.444246 13 C 4.968415 2.362206 4.123375 2.410600 2.824838 14 C 3.953277 4.165794 6.368729 2.795166 4.992177 15 C 1.744968 4.153446 7.799993 2.981794 4.283221 16 C 5.204052 1.353378 3.579548 3.718636 3.279802 17 C 6.195067 3.606892 3.604398 2.740932 3.634359 18 C 2.534874 6.238463 9.915082 4.311578 5.640474 19 C 6.511877 2.334905 2.339247 4.849052 4.315474 20 C 7.345989 4.101542 2.349503 4.125910 4.593783 21 C 5.787696 3.382644 5.782984 4.211378 1.339997 22 C 1.711771 5.983421 10.096765 5.036564 5.778988 23 C 7.455133 3.585072 1.338617 4.976660 4.853898 24 C 3.973641 7.608463 11.058027 5.102008 6.628006 25 C 6.977583 4.985282 6.169050 4.057943 2.083026 26 C 4.699343 8.692054 12.360454 6.455502 7.727484 27 C 4.960118 8.029152 10.981517 4.832942 6.760460 28 C 6.069807 9.960484 13.451356 7.375505 8.767265 29 C 6.275438 9.385687 12.190998 6.000482 7.925054 30 C 6.751812 10.277141 13.379032 7.184339 8.859965 31 C 8.175442 11.664009 14.630055 8.410181 10.109741 32 H 2.791838 2.402980 6.047861 3.294280 4.037421 33 H 3.250054 3.869026 7.398553 2.521123 2.072697 34 H 3.180957 2.292467 6.432262 3.337995 2.055081 35 H 4.379231 4.993487 6.931451 2.496355 5.172692 36 H 4.822963 3.996954 5.440097 3.071917 5.113213 37 H 3.908843 4.693891 7.047896 3.822061 5.900636 38 H 5.136252 4.527650 6.317101 0.971578 2.520601 39 H 6.388335 4.477897 4.487693 2.325495 3.902901 40 H 6.928417 2.574598 2.601859 5.816535 4.980634 41 H 8.294218 5.180873 2.587424 4.749120 5.421256 42 H 5.646084 2.967085 5.842469 4.860716 2.124471 43 H 2.444567 6.785619 11.052653 6.066225 6.574364 44 H 7.932387 5.979914 6.581471 4.657535 3.120478 45 H 4.431102 8.664126 12.603959 6.942934 7.931476 46 H 4.882449 7.410393 10.056531 3.924044 6.133783 47 H 6.770409 10.815460 14.444069 8.406128 9.655008 48 H 7.094790 9.861982 12.302552 6.169408 8.263122 6 7 8 9 10 6 N 0.000000 7 N 5.184427 0.000000 8 N 7.006232 2.252428 0.000000 9 N 7.585509 10.854605 12.937404 0.000000 10 C 3.196786 2.956981 4.400783 10.315174 0.000000 11 C 2.477391 4.453810 5.823916 10.000650 1.553921 12 C 3.553978 2.418860 3.593681 10.379775 1.543397 13 C 4.630231 3.287100 4.147053 11.736209 1.526371 14 C 2.979512 5.374658 6.881575 10.003961 2.538058 15 C 1.293832 4.921071 6.448706 8.841483 2.524844 16 C 5.498301 4.074247 4.237980 12.852556 2.558660 17 C 5.430875 3.614865 4.528151 12.092985 2.539441 18 C 1.375147 6.044687 7.792517 6.845608 4.382230 19 C 6.820985 4.963692 4.701165 14.137790 3.846536 20 C 6.765934 4.582419 4.965867 13.439149 3.828558 21 C 6.060153 2.197218 1.319437 12.415211 3.519532 22 C 2.308266 6.444873 7.889259 7.756890 4.737813 23 C 7.342249 5.152174 5.027041 14.379178 4.311112 24 C 2.445947 6.802194 8.711686 5.379324 5.490878 25 C 6.489488 1.320549 1.351569 11.998754 4.057553 26 C 3.731693 7.951979 9.769135 4.820245 6.768390 27 C 2.814967 6.670049 8.764029 4.822621 5.558841 28 C 4.861305 8.836704 10.742547 3.501494 7.865937 29 C 4.196094 7.698835 9.834133 3.503585 6.848666 30 C 5.051788 8.727591 10.776830 2.586531 7.905615 31 C 6.444747 9.874091 11.948059 1.159155 9.223322 32 H 3.318408 4.921196 5.907133 10.901385 2.133739 33 H 2.985810 2.712139 4.198051 9.403037 2.148451 34 H 3.949904 3.294604 3.911756 10.982136 2.193795 35 H 2.718785 5.308819 7.079705 9.189146 2.805567 36 H 4.010083 5.448763 6.768442 10.944724 2.747877 37 H 3.225018 6.382741 7.832258 10.058186 3.485085 38 H 3.773036 2.024603 4.126096 9.661837 1.926790 39 H 5.186648 3.566807 4.905349 11.372584 2.703402 40 H 7.562753 5.763741 5.178337 14.988836 4.705343 41 H 7.497761 5.193960 5.610012 13.831180 4.698599 42 H 6.362345 3.221418 2.146823 12.977348 3.912253 43 H 3.347241 7.273880 8.612718 7.729492 5.746100 44 H 7.221964 2.096436 2.142938 12.241846 4.891885 45 H 4.092408 8.316997 9.969982 5.620679 7.051839 46 H 2.430330 5.958842 8.113169 5.641333 4.787041 47 H 5.825670 9.765926 11.604336 3.480340 8.839160 48 H 4.823139 7.874074 10.074541 3.484222 7.183070 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061091 0.000000 15 C 1.499717 2.868250 3.845099 2.480494 0.000000 16 C 3.169419 3.064102 1.389564 3.857103 4.479934 17 C 3.532278 3.652596 1.392092 3.569409 4.868055 18 C 3.658646 4.377696 5.854532 4.257435 2.213533 19 C 4.438144 4.369269 2.442875 4.868126 5.811508 20 C 4.706364 4.807463 2.431242 4.633203 6.121753 21 C 4.792505 2.524201 3.430292 5.995363 5.368454 22 C 3.902421 4.462683 6.132464 4.768227 2.429732 23 C 5.048333 5.069749 2.784765 5.167164 6.493394 24 C 4.915482 5.510410 6.982260 5.285691 3.572124 25 C 5.581875 3.462155 4.001745 6.490156 6.151977 26 C 6.145431 6.626791 8.271414 6.570703 4.715977 27 C 5.182512 5.790727 6.990149 5.292898 4.101858 28 C 7.329473 7.762153 9.367889 7.628170 5.958464 29 C 6.539927 7.059368 8.253802 6.554695 5.483567 30 C 7.503861 7.956052 9.365228 7.625997 6.284215 31 C 8.875244 9.282601 10.661085 8.923787 7.692958 32 H 1.090878 2.809421 2.625099 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158549 2.616625 34 H 2.714771 1.085744 2.893502 4.194700 3.000975 35 H 2.150346 4.149357 3.528112 1.086882 2.712026 36 H 2.164070 4.222767 2.686952 1.088772 3.431148 37 H 2.158397 4.687332 3.998657 1.088525 2.728506 38 H 3.215817 2.421651 2.686502 3.747838 3.732102 39 H 3.706566 3.898851 2.123257 3.543505 4.880034 40 H 5.157407 5.039521 3.415613 5.663703 6.461519 41 H 5.580459 5.721823 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751058 6.230992 5.505690 43 H 4.934560 5.319883 7.125692 5.813695 3.485923 44 H 6.436925 4.441727 4.784922 7.210852 7.007909 45 H 6.334637 6.780256 8.538384 6.894996 4.845083 46 H 4.522984 5.212933 6.146689 4.512099 3.689292 47 H 8.269179 8.652939 10.348887 8.608961 6.854176 48 H 6.998263 7.509773 8.503039 6.866254 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609498 6.740382 0.000000 19 C 1.380141 2.779848 7.964405 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188414 6.811833 4.132497 4.810794 22 C 6.622641 7.216197 1.368392 7.975545 8.487753 23 C 2.358199 2.380525 8.590348 1.383465 1.382244 24 C 7.874305 7.707620 1.466548 9.219162 9.076531 25 C 4.522290 4.151351 7.325883 5.119943 4.784040 26 C 9.083257 9.060676 2.503737 10.444418 10.427687 27 C 8.064178 7.478019 2.472178 9.355041 8.845368 28 C 10.270711 10.044785 3.769000 11.622420 11.422486 29 C 9.378005 8.637901 3.748475 10.650276 9.992468 30 C 10.408303 9.860963 4.259105 11.721426 11.230592 31 C 11.749485 11.073414 5.686461 13.046667 12.431130 32 H 2.760823 3.816965 4.306998 3.974940 4.781525 33 H 4.116699 4.454787 3.602498 5.440110 5.705743 34 H 2.947726 4.203385 4.622017 4.235528 5.205808 35 H 4.576324 3.790126 4.033834 5.595118 4.953727 36 H 3.408756 2.926065 5.315647 4.184029 3.783260 37 H 4.576526 4.561203 4.305995 5.529197 5.512103 38 H 3.955213 2.860597 4.879345 5.003847 4.168838 39 H 3.341528 1.079702 6.513788 3.859481 2.144234 40 H 2.146751 3.858636 8.628166 1.078836 3.401843 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338351 4.694693 7.039754 4.004196 5.209334 43 H 7.534229 8.247869 2.209275 8.878399 9.507499 44 H 5.391308 4.667076 8.066032 5.860562 5.182448 45 H 9.207989 9.454507 2.733927 10.574684 10.798322 46 H 7.300242 6.520144 2.654667 8.544087 7.873902 47 H 11.200701 11.071981 4.642849 12.562488 12.449435 48 H 9.714100 8.718002 4.613319 10.928773 10.035626 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763740 8.794376 0.000000 24 C 7.858269 2.533827 9.730175 0.000000 25 C 2.084631 7.647167 5.213030 8.084736 0.000000 26 C 8.895726 3.024999 11.030072 1.398391 9.195955 27 C 8.066203 3.762971 9.672822 1.398285 7.950631 28 C 9.966226 4.404187 12.122377 2.416915 10.061425 29 C 9.230944 4.943143 10.896736 2.417045 8.933059 30 C 10.122895 5.206368 12.067127 2.792795 9.945983 31 C 11.372171 6.610485 13.330360 4.220170 11.050920 32 H 4.770402 4.224608 4.818680 5.677301 5.910400 33 H 3.242549 3.771756 6.090676 4.619593 3.878421 34 H 2.644512 4.386066 5.191168 5.900127 4.125571 35 H 6.310418 4.835709 5.722477 4.811622 6.487970 36 H 5.977248 5.788446 4.312060 6.337255 6.423219 37 H 6.866083 4.695520 5.916387 5.335306 7.509512 38 H 3.744329 5.583917 5.055374 5.570208 3.224893 39 H 4.676418 7.180679 3.364805 7.310546 4.233824 40 H 4.580508 8.491055 2.155722 9.946770 5.813600 41 H 5.645316 9.351511 2.135856 9.737063 5.297880 42 H 1.077179 6.805501 4.890317 8.200979 3.141137 43 H 7.495854 1.076215 9.760852 2.939878 8.430370 44 H 3.125130 8.496487 5.740737 8.696010 1.076922 45 H 9.011392 2.729070 11.279733 2.155586 9.531804 46 H 7.466067 4.019543 8.764782 2.137951 7.245746 47 H 10.812169 5.065275 13.112437 3.397100 10.965711 48 H 9.584163 5.880751 11.042303 3.397311 9.067986 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711055 2.447255 2.448156 1.427376 32 H 6.800979 6.111774 8.060189 7.485671 8.364494 33 H 5.684669 4.935991 6.782506 6.166551 6.995009 34 H 6.905726 6.393566 8.135170 7.704078 8.492410 35 H 6.155323 4.567217 7.079537 5.745915 6.908907 36 H 7.641660 6.262116 8.679878 7.488403 8.617459 37 H 6.510029 5.477852 7.585297 6.716293 7.679711 38 H 6.878397 5.241841 7.733329 6.315662 7.492560 39 H 8.691994 6.902683 9.568015 7.970195 9.251662 40 H 11.115105 10.188908 12.341820 11.511560 12.528691 41 H 11.112958 9.373991 12.033257 10.441323 11.732306 42 H 9.172759 8.566426 10.323609 9.787366 10.608175 43 H 2.918225 4.306199 4.251119 5.305746 5.287655 44 H 9.810024 8.420485 10.573019 9.292958 10.339702 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310515 3.326619 0.000000 34 H 9.860124 2.569543 1.773748 0.000000 35 H 8.144466 3.051610 4.221827 4.677299 0.000000 36 H 9.885661 2.507715 4.711262 4.520804 1.771418 37 H 8.977940 2.481678 4.887663 4.824470 1.768630 38 H 8.661158 4.021567 2.530840 3.477141 3.441563 39 H 10.395793 4.260727 4.486804 4.652133 3.443776 40 H 13.880500 4.514216 6.118361 4.702367 6.481105 41 H 12.868364 5.748892 6.554730 6.208328 5.498364 42 H 11.904312 4.686788 3.636823 2.543241 6.701896 43 H 6.621752 5.159314 4.589493 5.146996 5.893672 44 H 11.355756 6.844800 4.764697 5.173443 7.097973 45 H 4.571687 6.838865 5.867958 6.893399 6.637308 46 H 4.588433 5.533681 4.472054 5.918627 3.687568 47 H 2.665328 8.940391 7.657969 8.959232 8.104057 48 H 2.666965 8.006609 6.670181 8.255326 5.947767 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923688 4.785412 0.000000 39 H 3.030805 4.588951 2.400735 0.000000 40 H 5.012687 6.203696 5.973810 4.938234 0.000000 41 H 4.425040 6.191371 4.726534 2.496964 4.284237 42 H 6.213034 6.990948 4.555211 5.339155 4.216671 43 H 6.831249 5.669377 6.558909 8.232582 9.327593 44 H 7.099291 8.264030 3.743430 4.593946 6.582556 45 H 7.975105 6.751423 7.385535 9.197394 11.158011 46 H 5.407532 4.833964 4.361728 5.890366 9.428286 47 H 9.673630 8.510781 8.750548 10.620934 13.245288 48 H 7.710594 7.101254 6.423560 7.945992 11.846240 41 42 43 44 45 41 H 0.000000 42 H 6.129668 0.000000 43 H 10.390219 7.451989 0.000000 44 H 5.497799 4.153381 9.283133 0.000000 45 H 11.556133 9.167811 2.260214 10.223751 0.000000 46 H 8.356589 8.027330 4.769059 7.688197 4.279919 47 H 13.081579 11.124439 4.703249 11.485149 2.451353 48 H 10.378825 10.227901 6.322897 9.316824 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892399 0.0624080 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2452210393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2053891150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2109 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3646 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000003493 -0.000002133 2 9 0.000000183 -0.000003781 -0.000001496 3 9 0.000000483 -0.000000410 -0.000001513 4 8 0.000000002 0.000001423 0.000000533 5 7 -0.000000658 -0.000001985 0.000003051 6 7 0.000000503 0.000000260 -0.000001282 7 7 -0.000001003 -0.000000331 0.000003931 8 7 -0.000001037 -0.000002496 0.000004977 9 7 -0.000000234 0.000005699 0.000001765 10 6 0.000000025 -0.000000383 -0.000000347 11 6 0.000000507 -0.000000695 -0.000002096 12 6 -0.000000406 -0.000001916 0.000001300 13 6 0.000000131 -0.000000360 -0.000000623 14 6 0.000000920 0.000001004 -0.000003480 15 6 0.000000430 -0.000001138 -0.000001640 16 6 0.000000177 -0.000002176 -0.000000883 17 6 0.000000150 0.000001287 -0.000000383 18 6 0.000000105 -0.000000606 -0.000001119 19 6 0.000000510 -0.000002132 -0.000001304 20 6 0.000000259 0.000001337 -0.000000681 21 6 -0.000001206 -0.000003233 0.000003382 22 6 0.000000363 -0.000002516 -0.000001510 23 6 0.000000062 -0.000000382 -0.000001539 24 6 0.000000158 0.000000740 -0.000000368 25 6 -0.000001731 -0.000000606 0.000005159 26 6 0.000000034 0.000000037 -0.000000367 27 6 0.000000047 0.000002737 0.000000008 28 6 -0.000000018 0.000001255 0.000000480 29 6 -0.000000280 0.000003979 0.000000526 30 6 -0.000000103 0.000003309 0.000000681 31 6 0.000000107 0.000004658 0.000001206 32 1 0.000000588 -0.000002004 -0.000002792 33 1 -0.000000481 -0.000001712 0.000001722 34 1 -0.000000301 -0.000003520 0.000000611 35 1 0.000000829 0.000002385 -0.000002819 36 1 0.000001003 0.000001370 -0.000003661 37 1 0.000001269 0.000000774 -0.000004814 38 1 -0.000000478 0.000001499 0.000001857 39 1 0.000000099 0.000002650 0.000000076 40 1 0.000000301 -0.000003504 -0.000001917 41 1 0.000000231 0.000002664 -0.000000536 42 1 -0.000000839 -0.000004643 0.000002763 43 1 0.000000223 -0.000003499 -0.000001362 44 1 -0.000001539 0.000000321 0.000006213 45 1 0.000000153 -0.000001436 -0.000000833 46 1 0.000000141 0.000003220 0.000000021 47 1 0.000000023 0.000000826 0.000000235 48 1 -0.000000035 0.000005524 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000060 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 9.09D-12 DEPred=-7.53D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.64185055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32851 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00002 0.00002 -0.90841 D31 1.24177 0.00000 0.00000 0.00002 0.00002 1.24179 D32 -2.99095 0.00000 0.00000 0.00002 0.00002 -2.99093 D33 -2.96977 0.00000 0.00000 0.00002 0.00002 -2.96975 D34 -0.81956 0.00000 0.00000 0.00002 0.00002 -0.81955 D35 1.23090 0.00000 0.00000 0.00002 0.00002 1.23092 D36 1.18633 0.00000 0.00000 0.00002 0.00002 1.18634 D37 -2.94665 0.00000 0.00000 0.00002 0.00002 -2.94664 D38 -0.89619 0.00000 0.00000 0.00002 0.00002 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25176 -0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00001 0.00001 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21342 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00000 0.00003 0.00003 1.85360 D64 -1.27821 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27092 0.00000 0.00000 0.00003 0.00003 -2.27088 D66 0.88049 0.00000 0.00000 0.00003 0.00003 0.88053 D67 -0.17798 0.00000 0.00000 0.00003 0.00003 -0.17795 D68 2.97343 0.00000 0.00000 0.00003 0.00003 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03723 0.00000 0.00000 0.00005 0.00005 -3.03717 D90 0.10456 0.00000 0.00000 0.00006 0.00006 0.10462 D91 0.10992 0.00000 0.00000 0.00006 0.00006 0.10998 D92 -3.03147 0.00000 0.00000 0.00006 0.00006 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.975145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589740 2.604813 2 9 0 -3.553209 -0.922571 1.742785 3 9 0 -6.929473 -0.949137 -1.488806 4 8 0 -0.781924 0.296169 -1.225502 5 7 0 -2.162957 1.985910 0.796595 6 7 0 1.557648 -1.052120 0.242962 7 7 0 -1.952323 2.722391 -0.314900 8 7 0 -3.769993 3.465094 0.788684 9 7 0 8.637559 0.813714 -1.740333 10 6 0 -1.499928 -0.193393 -0.121948 11 6 0 -0.867510 -1.557394 0.270758 12 6 0 -1.362002 0.809633 1.042952 13 6 0 -2.968106 -0.399164 -0.485154 14 6 0 -0.773080 -2.484149 -0.937958 15 6 0 0.486261 -1.378416 0.890776 16 6 0 -3.928668 -0.756601 0.453167 17 6 0 -3.409645 -0.235983 -1.795244 18 6 0 2.649077 -0.943738 1.072459 19 6 0 -5.261913 -0.947323 0.151716 20 6 0 -4.738706 -0.418101 -2.151154 21 6 0 -3.256387 2.432420 1.429548 22 6 0 2.388541 -1.197902 2.391556 23 6 0 -5.642528 -0.770697 -1.166583 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940972 3.596729 -0.270624 26 6 0 5.117469 -0.564209 1.250498 27 6 0 4.009610 -0.218094 -0.859911 28 6 0 6.324763 -0.207216 0.682298 29 6 0 5.212688 0.139701 -1.438541 30 6 0 6.379296 0.147873 -0.669327 31 6 0 7.625297 0.515440 -1.260750 32 1 0 -1.527382 -1.994836 1.021244 33 1 0 -0.315920 1.101863 1.117518 34 1 0 -1.683417 0.381062 1.987335 35 1 0 -0.090132 -2.060885 -1.669903 36 1 0 -1.751065 -2.613710 -1.398591 37 1 0 -0.399897 -3.460450 -0.633892 38 1 0 -1.005505 1.237540 -1.313790 39 1 0 -2.679810 0.034307 -2.543602 40 1 0 -5.973247 -1.219410 0.915823 41 1 0 -5.075240 -0.290691 -3.168997 42 1 0 -3.627162 1.983691 2.335905 43 1 0 3.062508 -1.175399 3.230306 44 1 0 -3.059335 4.354087 -1.027036 45 1 0 5.093021 -0.845637 2.293878 46 1 0 3.100955 -0.226687 -1.443270 47 1 0 7.228190 -0.204221 1.274672 48 1 0 5.256837 0.414217 -2.482574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531205 4.239819 6.277936 0.000000 5 N 4.945547 3.359663 6.046258 2.975122 0.000000 6 N 2.557852 5.327955 8.662612 3.073738 4.835187 7 N 5.860535 4.481367 6.295252 2.843516 1.349886 8 N 7.010917 4.495432 5.886825 4.798707 2.184174 9 N 9.332348 12.796937 15.668548 9.447728 11.156217 10 C 3.792630 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549323 2.879529 6.363946 2.397085 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824840 14 C 3.953262 4.165816 6.368742 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204048 1.353377 3.579548 3.718636 3.279793 17 C 6.195071 3.606891 3.604398 2.740933 3.634373 18 C 2.534874 6.238440 9.915076 4.311584 5.640444 19 C 6.511868 2.334905 2.339246 4.849051 4.315467 20 C 7.345987 4.101543 2.349503 4.125910 4.593797 21 C 5.787708 3.382630 5.783016 4.211393 1.339997 22 C 1.711771 5.983402 10.096756 5.036586 5.778987 23 C 7.455126 3.585073 1.338617 4.976660 4.853902 24 C 3.973641 7.608433 11.058022 5.102002 6.627951 25 C 6.977618 4.985250 6.169036 4.057952 2.083026 26 C 4.699343 8.692032 12.360452 6.455514 7.727466 27 C 4.960116 8.029106 10.981506 4.832900 6.760342 28 C 6.069808 9.960456 13.451354 7.375506 8.767226 29 C 6.275436 9.385638 12.190987 6.000437 7.924926 30 C 6.751811 10.277101 13.379026 7.184316 8.859876 31 C 8.175441 11.663965 14.630049 8.410154 10.109642 32 H 2.791835 2.402987 6.047845 3.294279 4.037420 33 H 3.250100 3.869022 7.398555 2.521120 2.072698 34 H 3.180966 2.292463 6.432270 3.337995 2.055081 35 H 4.379217 4.993506 6.931477 2.496352 5.172694 36 H 4.822952 3.996988 5.440115 3.071902 5.113217 37 H 3.908817 4.693911 7.047903 3.822058 5.900636 38 H 5.136296 4.527640 6.317087 0.971578 2.520610 39 H 6.388344 4.477896 4.487694 2.325496 3.902922 40 H 6.928405 2.574600 2.601857 5.816535 4.980622 41 H 8.294216 5.180873 2.587425 4.749120 5.421275 42 H 5.646082 2.967089 5.842530 4.860733 2.124471 43 H 2.444569 6.785599 11.052642 6.066250 6.574367 44 H 7.932427 5.979878 6.581442 4.657541 3.120478 45 H 4.431103 8.664117 12.603959 6.942963 7.931503 46 H 4.882445 7.410337 10.056516 3.923972 6.133625 47 H 6.770411 10.815439 14.444069 8.406139 9.654992 48 H 7.094787 9.861925 12.302539 6.169343 8.262959 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006197 2.252427 0.000000 9 N 7.585508 10.854516 12.937275 0.000000 10 C 3.196770 2.956973 4.400792 10.315138 0.000000 11 C 2.477391 4.453805 5.823920 10.000649 1.553921 12 C 3.553937 2.418860 3.593681 10.379687 1.543397 13 C 4.630222 3.287081 4.147068 11.736183 1.526371 14 C 2.979525 5.374651 6.881589 10.003990 2.538059 15 C 1.293832 4.921074 6.448699 8.841483 2.524844 16 C 5.498289 4.074218 4.237978 12.852525 2.558660 17 C 5.430872 3.614856 4.528190 12.092973 2.539440 18 C 1.375147 6.044680 7.792483 6.845608 4.382221 19 C 6.820976 4.963659 4.701168 14.137765 3.846535 20 C 6.765933 4.582406 4.965909 13.439144 3.828558 21 C 6.060111 2.197217 1.319437 12.415084 3.519543 22 C 2.308266 6.444898 7.889251 7.756889 4.737819 23 C 7.342245 5.152149 5.027065 14.379167 4.311112 24 C 2.445947 6.802163 8.711625 5.379324 5.490860 25 C 6.489464 1.320550 1.351569 11.998649 4.057552 26 C 3.731690 7.951992 9.769112 4.820246 6.768386 27 C 2.814968 6.669943 8.763901 4.822622 5.558795 28 C 4.861303 8.836694 10.742499 3.501494 7.865926 29 C 4.196094 7.698717 9.833989 3.503585 6.848619 30 C 5.051787 8.727523 10.776727 2.586531 7.905584 31 C 6.444747 9.874010 11.947940 1.159155 9.223288 32 H 3.318410 4.921188 5.907133 10.901389 2.133738 33 H 2.985758 2.712149 4.198049 9.402932 2.148450 34 H 3.949854 3.294604 3.911754 10.982041 2.193795 35 H 2.718794 5.308816 7.079723 9.189171 2.805569 36 H 4.010092 5.448749 6.768463 10.944748 2.747876 37 H 3.225043 6.382735 7.832268 10.058245 3.485085 38 H 3.773033 2.024606 4.126111 9.661793 1.926788 39 H 5.186647 3.566811 4.905398 11.372578 2.703401 40 H 7.562744 5.763705 5.178327 14.988809 4.705344 41 H 7.497762 5.193952 5.610065 13.831184 4.698599 42 H 6.362296 3.221417 2.146823 12.977208 3.912270 43 H 3.347241 7.273911 8.612709 7.729489 5.746108 44 H 7.221946 2.096436 2.142938 12.241746 4.891882 45 H 4.092402 8.317056 9.970007 5.620681 7.051852 46 H 2.430333 5.958683 8.113002 5.641334 4.786975 47 H 5.825668 9.765942 11.604313 3.480340 8.839157 48 H 4.823141 7.873910 10.074355 3.484221 7.183008 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857122 4.479929 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377663 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807470 2.431242 4.633205 6.121750 21 C 4.792509 2.524201 3.430314 5.995377 5.368442 22 C 3.902421 4.462679 6.132464 4.768222 2.429731 23 C 5.048331 5.069753 2.784766 5.167177 6.493390 24 C 4.915481 5.510357 6.982247 5.285705 3.572124 25 C 5.581874 3.462156 4.001739 6.490158 6.151979 26 C 6.145428 6.626769 8.271411 6.570698 4.715975 27 C 5.182513 5.790624 6.990118 5.292940 4.101858 28 C 7.329471 7.762114 9.367881 7.628173 5.958463 29 C 6.539927 7.059261 8.253769 6.554737 5.483567 30 C 7.503859 7.955974 9.365207 7.626020 6.284214 31 C 8.875243 9.282517 10.661061 8.923814 7.692957 32 H 1.090878 2.809425 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714765 1.085744 2.893506 4.194697 3.000951 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728507 38 H 3.215819 2.421657 2.686492 3.747831 3.732118 39 H 3.706557 3.898860 2.123256 3.543491 4.880035 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721832 3.413911 5.319528 6.971026 42 H 4.941638 2.860261 3.751097 6.231016 5.505671 43 H 4.934560 5.319883 7.125692 5.813689 3.485923 44 H 6.436923 4.441727 4.784909 7.210851 7.007913 45 H 6.334631 6.780270 8.538391 6.894971 4.845079 46 H 4.522985 5.212796 6.146644 4.512164 3.689292 47 H 8.269176 8.652918 10.348885 8.608955 6.854175 48 H 6.998265 7.509641 8.502997 6.866313 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402225 4.188454 6.811789 4.132512 4.810838 22 C 6.622631 7.216201 1.368392 7.975533 8.487753 23 C 2.358200 2.380525 8.590342 1.383466 1.382244 24 C 7.874286 7.707618 1.466548 9.219147 9.076530 25 C 4.522266 4.151361 7.325869 5.119916 4.784046 26 C 9.083246 9.060682 2.503737 10.444408 10.427692 27 C 8.064145 7.478002 2.472178 9.355015 8.845357 28 C 10.270695 10.044787 3.769000 11.622406 11.422489 29 C 9.377969 8.637882 3.748474 10.650249 9.992457 30 C 10.408276 9.860954 4.259105 11.721404 11.230588 31 C 11.749456 11.073404 5.686460 13.046644 12.431126 32 H 2.760818 3.816947 4.306999 3.974932 4.781507 33 H 4.116698 4.454790 3.602461 5.440109 5.705747 34 H 2.947728 4.203393 4.621969 4.235533 5.205818 35 H 4.576346 3.790138 4.033836 5.595144 4.953744 36 H 3.408785 2.926056 5.315650 4.184059 3.783259 37 H 4.576541 4.561196 4.306009 5.529212 5.512099 38 H 3.955202 2.860588 4.879357 5.003833 4.168827 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146752 3.858635 8.628151 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338384 4.694748 7.039696 4.004240 5.209398 43 H 7.534218 8.247874 2.209275 8.878385 9.507499 44 H 5.391277 4.667077 8.066027 5.860525 5.182442 45 H 9.207987 9.454519 2.733926 10.574680 10.798331 46 H 7.300198 6.520115 2.654665 8.544054 7.873883 47 H 11.200691 11.071988 4.642849 12.562480 12.449442 48 H 9.714057 8.717975 4.613319 10.928740 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763772 8.794370 0.000000 24 C 7.858200 2.533826 9.730169 0.000000 25 C 2.084631 7.647182 5.213018 8.084697 0.000000 26 C 8.895691 3.025001 11.030071 1.398391 9.195960 27 C 8.066075 3.762968 9.672807 1.398286 7.950516 28 C 9.966168 4.404187 12.122373 2.416914 10.061406 29 C 9.230803 4.943140 10.896720 2.417045 8.932930 30 C 10.122788 5.206366 12.067117 2.792794 9.945902 31 C 11.372052 6.610484 13.330349 4.220170 11.050824 32 H 4.770405 4.224608 4.818665 5.677303 5.910394 33 H 3.242544 3.771764 6.090678 4.619528 3.878426 34 H 2.644510 4.386042 5.191176 5.900063 4.125571 35 H 6.310433 4.835702 5.722501 4.811632 6.487978 36 H 5.977273 5.788442 4.312077 6.337265 6.423218 37 H 6.866093 4.695513 5.916394 5.335336 7.509513 38 H 3.744344 5.583951 5.055361 5.570203 3.224902 39 H 4.676463 7.180690 3.364805 7.310549 4.233849 40 H 4.580513 8.491039 2.155721 9.946752 5.813565 41 H 5.645367 9.351514 2.135856 9.737067 5.297896 42 H 1.077179 6.805462 4.890376 8.200896 3.141137 43 H 7.495834 1.076215 9.760844 2.939876 8.430390 44 H 3.125130 8.496511 5.740712 8.695981 1.076922 45 H 9.011401 2.729074 11.279736 2.155586 9.531858 46 H 7.465905 4.019538 8.764760 2.137951 7.245584 47 H 10.812133 5.065277 13.112437 3.397100 10.965719 48 H 9.583988 5.880748 11.042283 3.397311 9.067809 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111779 8.060190 7.485675 8.364497 33 H 5.684646 4.935861 6.782461 6.166417 6.994915 34 H 6.905687 6.393461 8.135117 7.703969 8.492324 35 H 6.155314 4.567259 7.079536 5.745956 6.908927 36 H 7.641654 6.262150 8.679879 7.488439 8.617479 37 H 6.510028 5.477929 7.585311 6.716372 7.679760 38 H 6.878421 5.241779 7.733338 6.315594 7.492529 39 H 8.692006 6.902670 9.568024 7.970181 9.251660 40 H 11.115092 10.188881 12.341803 11.511531 12.528666 41 H 11.112968 9.373988 12.033267 10.441321 11.732310 42 H 9.172703 8.566293 10.323531 9.787221 10.608056 43 H 2.918228 4.306194 4.251121 5.305741 5.287653 44 H 9.810042 8.420377 10.573013 9.292833 10.339630 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310414 3.326629 0.000000 34 H 9.860034 2.569546 1.773748 0.000000 35 H 8.144489 3.051610 4.221810 4.677291 0.000000 36 H 9.885684 2.507716 4.711256 4.520810 1.771418 37 H 8.977995 2.481677 4.887657 4.824465 1.768631 38 H 8.661119 4.021566 2.530849 3.477146 3.441560 39 H 10.395789 4.260709 4.486809 4.652142 3.443778 40 H 13.880474 4.514212 6.118361 4.702370 6.481134 41 H 12.868368 5.748871 6.554735 6.208339 5.498379 42 H 11.904181 4.686799 3.636813 2.543240 6.701916 43 H 6.621749 5.159314 4.589506 5.146975 5.893664 44 H 11.355668 6.844790 4.764704 5.173443 7.097979 45 H 4.571688 6.838859 5.867983 6.893393 6.637279 46 H 4.588435 5.533687 4.471881 5.918498 3.687640 47 H 2.665327 8.940390 7.657946 8.959195 8.104046 48 H 2.666965 8.006616 6.670018 8.255198 5.947827 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588935 2.400730 0.000000 40 H 5.012724 6.203717 5.973796 4.938234 0.000000 41 H 4.425030 6.191362 4.726524 2.496964 4.284237 42 H 6.213074 6.990966 4.555228 5.339210 4.216705 43 H 6.831244 5.669367 6.558948 8.232594 9.327573 44 H 7.099283 8.264028 3.743436 4.593964 6.582511 45 H 7.975081 6.751388 7.385588 9.197413 11.158003 46 H 5.407585 4.834075 4.361621 5.890339 9.428253 47 H 9.673623 8.510778 8.750573 10.620949 13.245275 48 H 7.710645 7.101360 6.423460 7.945968 11.846207 41 42 43 44 45 41 H 0.000000 42 H 6.129738 0.000000 43 H 10.390222 7.451945 0.000000 44 H 5.497803 4.153381 9.283164 0.000000 45 H 11.556146 9.167795 2.260226 10.223821 0.000000 46 H 8.356578 8.027172 4.769050 7.688037 4.279918 47 H 13.081592 11.124380 4.703254 11.485173 2.451355 48 H 10.378819 10.227728 6.322891 9.316645 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467659311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069340088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000004 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1328. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2200 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1328. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000003450 -0.000001978 2 9 0.000000213 -0.000003827 -0.000001187 3 9 0.000000222 -0.000000421 -0.000001669 4 8 -0.000000193 0.000001520 0.000000559 5 7 -0.000001074 -0.000002029 0.000002885 6 7 0.000000169 0.000000183 -0.000001173 7 7 -0.000000970 -0.000000156 0.000003738 8 7 -0.000001691 -0.000002723 0.000004709 9 7 -0.000000311 0.000005623 0.000001821 10 6 0.000000085 -0.000000384 -0.000000013 11 6 0.000000578 -0.000000766 -0.000002177 12 6 -0.000000359 -0.000002225 0.000001108 13 6 0.000000148 -0.000000428 -0.000000500 14 6 0.000000927 0.000001171 -0.000003383 15 6 0.000000410 -0.000001015 -0.000002034 16 6 0.000000320 -0.000001982 -0.000001381 17 6 0.000000085 0.000001364 -0.000000401 18 6 0.000000487 -0.000000496 -0.000001048 19 6 -0.000000094 -0.000002188 -0.000001763 20 6 0.000000195 0.000001349 -0.000000726 21 6 -0.000000833 -0.000002941 0.000003517 22 6 0.000000173 -0.000002567 -0.000001444 23 6 0.000000704 -0.000000430 -0.000000829 24 6 0.000000036 0.000000721 -0.000000589 25 6 -0.000000990 -0.000000680 0.000005374 26 6 0.000000061 0.000000134 -0.000000449 27 6 0.000000099 0.000002609 0.000000312 28 6 0.000000007 0.000001390 0.000000024 29 6 0.000000108 0.000003990 0.000000638 30 6 -0.000000141 0.000003254 0.000000832 31 6 -0.000000083 0.000004660 0.000001218 32 1 0.000000698 -0.000002069 -0.000002766 33 1 -0.000000481 -0.000001716 0.000001696 34 1 -0.000000268 -0.000003371 0.000000641 35 1 0.000000774 0.000002321 -0.000002785 36 1 0.000000960 0.000001336 -0.000003736 37 1 0.000001267 0.000000731 -0.000004843 38 1 -0.000000365 0.000001527 0.000001909 39 1 0.000000084 0.000002670 0.000000021 40 1 0.000000455 -0.000003512 -0.000001890 41 1 0.000000252 0.000002682 -0.000000516 42 1 -0.000000916 -0.000004778 0.000002851 43 1 0.000000206 -0.000003525 -0.000001354 44 1 -0.000001632 0.000000329 0.000006283 45 1 0.000000176 -0.000001406 -0.000000735 46 1 0.000000119 0.000003217 -0.000000057 47 1 -0.000000045 0.000000822 0.000000260 48 1 -0.000000063 0.000005481 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000061 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 4.14D-11 DEPred=-3.98D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.90987064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.79242. Iteration 1 RMS(Cart)= 0.00004981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00001 0.00000 0.00001 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00002 -2.87249 D6 -0.79570 0.00000 0.00002 0.00000 0.00002 -0.79568 D7 1.32849 -0.00000 0.00001 0.00000 0.00002 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00002 -0.00000 -0.00002 -1.01574 D11 1.05765 -0.00000 -0.00002 -0.00000 -0.00002 1.05763 D12 3.12707 -0.00000 -0.00002 -0.00000 -0.00002 3.12705 D13 1.96350 -0.00000 -0.00002 -0.00000 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00002 -0.00000 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00002 -0.00000 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00001 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00001 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 0.00000 -0.00001 -0.90843 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96976 D34 -0.81955 -0.00000 -0.00001 0.00000 -0.00001 -0.81956 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 0.00000 -0.00001 1.18633 D37 -2.94664 0.00000 -0.00001 0.00000 -0.00001 -2.94665 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00001 -0.00000 -0.00001 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00001 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00001 -0.00000 -0.00001 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00001 -0.00000 -0.00001 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 -0.00001 0.00000 -0.00001 -3.03396 D49 0.10963 0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00001 0.00000 -0.00001 1.19062 D51 -1.94897 -0.00000 -0.00001 0.00000 -0.00001 -1.94898 D52 -0.93015 -0.00000 -0.00001 0.00000 -0.00001 -0.93016 D53 2.21343 -0.00000 -0.00001 0.00000 -0.00001 2.21342 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05269 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00003 0.00000 -0.00002 1.85358 D64 -1.27817 -0.00000 -0.00003 0.00000 -0.00002 -1.27820 D65 -2.27088 -0.00000 -0.00003 0.00000 -0.00002 -2.27091 D66 0.88053 -0.00000 -0.00003 0.00000 -0.00003 0.88050 D67 -0.17795 -0.00000 -0.00003 0.00000 -0.00002 -0.17797 D68 2.97346 -0.00000 -0.00003 0.00000 -0.00003 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00001 -0.00000 -0.00001 -3.13616 D87 3.14023 0.00000 0.00001 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 -0.00004 -0.00001 -0.00005 -3.03722 D90 0.10462 -0.00000 -0.00004 -0.00001 -0.00005 0.10457 D91 0.10998 -0.00000 -0.00005 -0.00001 -0.00006 0.10993 D92 -3.03141 -0.00000 -0.00005 -0.00001 -0.00006 -3.03147 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 -0.00001 -0.00000 -0.00001 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00001 -0.00000 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13975 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.103225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589701 2.604815 2 9 0 -3.553219 -0.922613 1.742774 3 9 0 -6.929462 -0.949154 -1.488840 4 8 0 -0.781926 0.296205 -1.225475 5 7 0 -2.162988 1.985910 0.796626 6 7 0 1.557656 -1.052110 0.242959 7 7 0 -1.952333 2.722415 -0.314849 8 7 0 -3.770044 3.465072 0.788698 9 7 0 8.637585 0.813635 -1.740361 10 6 0 -1.499933 -0.193378 -0.121932 11 6 0 -0.867504 -1.557377 0.270759 12 6 0 -1.362027 0.809636 1.042979 13 6 0 -2.968107 -0.399158 -0.485152 14 6 0 -0.773069 -2.484119 -0.937967 15 6 0 0.486268 -1.378395 0.890775 16 6 0 -3.928671 -0.756624 0.453156 17 6 0 -3.409640 -0.235954 -1.795242 18 6 0 2.649085 -0.943722 1.072455 19 6 0 -5.261912 -0.947355 0.151693 20 6 0 -4.738697 -0.418079 -2.151163 21 6 0 -3.256442 2.432394 1.429557 22 6 0 2.388547 -1.197871 2.391554 23 6 0 -5.642521 -0.770706 -1.166605 24 6 0 3.943401 -0.573156 0.490913 25 6 0 -2.940993 3.596739 -0.270583 26 6 0 5.117469 -0.564146 1.250505 27 6 0 4.009636 -0.218173 -0.859939 28 6 0 6.324767 -0.207173 0.682301 29 6 0 5.212718 0.139601 -1.438574 30 6 0 6.379315 0.147833 -0.669346 31 6 0 7.625320 0.515379 -1.260773 32 1 0 -1.527370 -1.994833 1.021243 33 1 0 -0.315948 1.101874 1.117561 34 1 0 -1.683449 0.381053 1.987355 35 1 0 -0.090131 -2.060841 -1.669912 36 1 0 -1.751056 -2.613687 -1.398595 37 1 0 -0.399874 -3.460419 -0.633912 38 1 0 -1.005503 1.237579 -1.313745 39 1 0 -2.679803 0.034359 -2.543589 40 1 0 -5.973246 -1.219466 0.915791 41 1 0 -5.075227 -0.290652 -3.169004 42 1 0 -3.627236 1.983642 2.335895 43 1 0 3.062514 -1.175367 3.230304 44 1 0 -3.059346 4.354110 -1.026984 45 1 0 5.093011 -0.845505 2.293904 46 1 0 3.100990 -0.226811 -1.443311 47 1 0 7.228185 -0.204130 1.274688 48 1 0 5.256877 0.414055 -2.482623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531185 4.239820 6.277936 0.000000 5 N 4.945529 3.359679 6.046258 2.975117 0.000000 6 N 2.557851 5.327969 8.662615 3.073743 4.835215 7 N 5.860506 4.481392 6.295275 2.843517 1.349886 8 N 7.010906 4.495448 5.886806 4.798694 2.184174 9 N 9.332349 12.796971 15.668555 9.447752 11.156294 10 C 3.792617 2.867908 5.649727 1.404646 2.456152 11 C 2.831935 3.127749 6.341409 2.383654 3.809160 12 C 3.549305 2.879534 6.363944 2.397084 1.444246 13 C 4.968417 2.362206 4.123375 2.410600 2.824839 14 C 3.953272 4.165801 6.368732 2.795164 4.992178 15 C 1.744968 4.153443 7.799992 2.981797 4.283219 16 C 5.204051 1.353378 3.579548 3.718636 3.279802 17 C 6.195068 3.606892 3.604398 2.740932 3.634364 18 C 2.534874 6.238457 9.915081 4.311581 5.640467 19 C 6.511874 2.334905 2.339247 4.849052 4.315474 20 C 7.345988 4.101543 2.349503 4.125910 4.593789 21 C 5.787702 3.382639 5.782991 4.211380 1.339997 22 C 1.711771 5.983416 10.096763 5.036573 5.778990 23 C 7.455131 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608455 11.058027 5.102009 6.627991 25 C 6.977595 4.985275 6.169049 4.057944 2.083026 26 C 4.699342 8.692046 12.360453 6.455505 7.727473 27 C 4.960118 8.029142 10.981517 4.832936 6.760434 28 C 6.069807 9.960475 13.451356 7.375506 8.767249 29 C 6.275438 9.385676 12.190998 6.000474 7.925024 30 C 6.751812 10.277130 13.379033 7.184335 8.859940 31 C 8.175442 11.663997 14.630056 8.410176 10.109714 32 H 2.791836 2.402983 6.047856 3.294280 4.037422 33 H 3.250069 3.869025 7.398554 2.521122 2.072697 34 H 3.180962 2.292466 6.432265 3.337996 2.055081 35 H 4.379228 4.993492 6.931456 2.496352 5.172691 36 H 4.822959 3.996964 5.440102 3.071913 5.113215 37 H 3.908834 4.693898 7.047899 3.822059 5.900636 38 H 5.136264 4.527648 6.317100 0.971578 2.520602 39 H 6.388338 4.477896 4.487694 2.325495 3.902907 40 H 6.928413 2.574598 2.601858 5.816535 4.980633 41 H 8.294217 5.180873 2.587425 4.749120 5.421263 42 H 5.646087 2.967084 5.842481 4.860718 2.124471 43 H 2.444568 6.785614 11.052651 6.066235 6.574369 44 H 7.932400 5.979906 6.581468 4.657536 3.120478 45 H 4.431101 8.664120 12.603958 6.942940 7.931473 46 H 4.882449 7.410382 10.056531 3.924033 6.133752 47 H 6.770409 10.815451 14.444069 8.406130 9.654996 48 H 7.094790 9.861969 12.302553 6.169396 8.263086 6 7 8 9 10 6 N 0.000000 7 N 5.184420 0.000000 8 N 7.006223 2.252428 0.000000 9 N 7.585509 10.854579 12.937369 0.000000 10 C 3.196782 2.956980 4.400785 10.315166 0.000000 11 C 2.477391 4.453809 5.823916 10.000650 1.553921 12 C 3.553967 2.418860 3.593681 10.379751 1.543397 13 C 4.630229 3.287098 4.147055 11.736204 1.526371 14 C 2.979516 5.374657 6.881577 10.003971 2.538058 15 C 1.293832 4.921072 6.448704 8.841484 2.524844 16 C 5.498298 4.074243 4.237979 12.852549 2.558660 17 C 5.430875 3.614866 4.528160 12.092984 2.539440 18 C 1.375147 6.044685 7.792509 6.845609 4.382229 19 C 6.820983 4.963687 4.701165 14.137785 3.846536 20 C 6.765934 4.582420 4.965876 13.439151 3.828558 21 C 6.060142 2.197218 1.319437 12.415177 3.519533 22 C 2.308266 6.444882 7.889261 7.756890 4.737816 23 C 7.342248 5.152172 5.027046 14.379178 4.311112 24 C 2.445947 6.802185 8.711671 5.379324 5.490874 25 C 6.489481 1.320549 1.351569 11.998724 4.057553 26 C 3.731693 7.951976 9.769123 4.820246 6.768388 27 C 2.814967 6.670027 8.764002 4.822622 5.558833 28 C 4.861305 8.836695 10.742529 3.501494 7.865934 29 C 4.196094 7.698807 9.834099 3.503585 6.848657 30 C 5.051788 8.727571 10.776802 2.586531 7.905608 31 C 6.444748 9.874067 11.948027 1.159155 9.223315 32 H 3.318409 4.921195 5.907134 10.901387 2.133739 33 H 2.985795 2.712141 4.198051 9.403007 2.148451 34 H 3.949890 3.294604 3.911756 10.982109 2.193796 35 H 2.718789 5.308816 7.079706 9.189156 2.805566 36 H 4.010087 5.448761 6.768447 10.944733 2.747877 37 H 3.225024 6.382740 7.832260 10.058202 3.485085 38 H 3.773034 2.024603 4.126098 9.661825 1.926789 39 H 5.186649 3.566811 4.905360 11.372586 2.703402 40 H 7.562751 5.763735 5.178334 14.988830 4.705344 41 H 7.497762 5.193962 5.610024 13.831184 4.698599 42 H 6.362332 3.221417 2.146823 12.977310 3.912255 43 H 3.347241 7.273892 8.612721 7.729491 5.746104 44 H 7.221958 2.096436 2.142938 12.241816 4.891885 45 H 4.092407 8.317002 9.969978 5.620680 7.051840 46 H 2.430330 5.958812 8.113136 5.641334 4.787030 47 H 5.825670 9.765921 11.604322 3.480340 8.839158 48 H 4.823139 7.874038 10.074500 3.484222 7.183058 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061093 0.000000 15 C 1.499717 2.868247 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857108 4.479933 17 C 3.532276 3.652599 1.392092 3.569407 4.868055 18 C 3.658646 4.377688 5.854531 4.257436 2.213533 19 C 4.438144 4.369269 2.442874 4.868132 5.811507 20 C 4.706362 4.807465 2.431242 4.633203 6.121752 21 C 4.792505 2.524201 3.430296 5.995365 5.368451 22 C 3.902421 4.462684 6.132465 4.768225 2.429731 23 C 5.048332 5.069751 2.784765 5.167167 6.493393 24 C 4.915482 5.510396 6.982257 5.285695 3.572124 25 C 5.581874 3.462156 4.001745 6.490156 6.151978 26 C 6.145430 6.626781 8.271413 6.570704 4.715977 27 C 5.182513 5.790704 6.990144 5.292907 4.101858 28 C 7.329473 7.762139 9.367887 7.628173 5.958464 29 C 6.539927 7.059343 8.253797 6.554705 5.483567 30 C 7.503861 7.956031 9.365224 7.626004 6.284215 31 C 8.875244 9.282579 10.661081 8.923796 7.692958 32 H 1.090878 2.809423 2.625096 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616623 34 H 2.714770 1.085744 2.893504 4.194700 3.000969 35 H 2.150346 4.149354 3.528114 1.086882 2.712026 36 H 2.164070 4.222768 2.686955 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728506 38 H 3.215817 2.421652 2.686501 3.747836 3.732105 39 H 3.706563 3.898854 2.123257 3.543500 4.880035 40 H 5.157408 5.039521 3.415613 5.663710 6.461518 41 H 5.580457 5.721826 3.413911 5.319528 6.971027 42 H 4.941631 2.860260 3.751065 6.230997 5.505685 43 H 4.934560 5.319886 7.125693 5.813692 3.485923 44 H 6.436925 4.441727 4.784920 7.210851 7.007910 45 H 6.334636 6.780252 8.538384 6.894994 4.845082 46 H 4.522984 5.212906 6.146682 4.512111 3.689292 47 H 8.269179 8.652928 10.348886 8.608964 6.854176 48 H 6.998264 7.509744 8.503032 6.866268 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609494 6.740383 0.000000 19 C 1.380141 2.779848 7.964402 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402217 4.188422 6.811822 4.132499 4.810803 22 C 6.622638 7.216199 1.368392 7.975542 8.487754 23 C 2.358199 2.380525 8.590347 1.383465 1.382244 24 C 7.874301 7.707621 1.466548 9.219159 9.076532 25 C 4.522286 4.151355 7.325880 5.119938 4.784044 26 C 9.083252 9.060678 2.503737 10.444415 10.427689 27 C 8.064172 7.478019 2.472178 9.355036 8.845368 28 C 10.270706 10.044786 3.769000 11.622416 11.422488 29 C 9.377998 8.637899 3.748475 10.650272 9.992469 30 C 10.408297 9.860963 4.259105 11.721421 11.230594 31 C 11.749479 11.073414 5.686461 13.046662 12.431132 32 H 2.760821 3.816960 4.306998 3.974938 4.781520 33 H 4.116699 4.454788 3.602488 5.440110 5.705744 34 H 2.947727 4.203388 4.622004 4.235530 5.205811 35 H 4.576330 3.790127 4.033836 5.595124 4.953729 36 H 3.408764 2.926062 5.315648 4.184037 3.783259 37 H 4.576531 4.561201 4.305996 5.529202 5.512102 38 H 3.955211 2.860597 4.879348 5.003845 4.168837 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628162 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338356 4.694704 7.039740 4.004204 5.209347 43 H 7.534227 8.247872 2.209275 8.878396 9.507500 44 H 5.391302 4.667078 8.066031 5.860555 5.182450 45 H 9.207986 9.454509 2.733927 10.574681 10.798323 46 H 7.300235 6.520141 2.654667 8.544083 7.873902 47 H 11.200697 11.071983 4.642849 12.562485 12.449437 48 H 9.714092 8.718000 4.613319 10.928768 10.035627 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763746 8.794375 0.000000 24 C 7.858252 2.533826 9.730175 0.000000 25 C 2.084631 7.647174 5.213030 8.084726 0.000000 26 C 8.895712 3.024998 11.030072 1.398391 9.195950 27 C 8.066175 3.762970 9.672821 1.398286 7.950606 28 C 9.966206 4.404186 12.122376 2.416914 10.061414 29 C 9.230912 4.943142 10.896735 2.417045 8.933029 30 C 10.122866 5.206367 12.067126 2.792795 9.945960 31 C 11.372139 6.610485 13.330359 4.220171 11.050893 32 H 4.770403 4.224608 4.818676 5.677301 5.910399 33 H 3.242549 3.771761 6.090677 4.619575 3.878422 34 H 2.644512 4.386061 5.191171 5.900110 4.125571 35 H 6.310419 4.835708 5.722482 4.811627 6.487969 36 H 5.977253 5.788444 4.312064 6.337259 6.423219 37 H 6.866085 4.695516 5.916390 5.335312 7.509512 38 H 3.744331 5.583927 5.055373 5.570207 3.224895 39 H 4.676427 7.180683 3.364805 7.310548 4.233831 40 H 4.580509 8.491051 2.155722 9.946765 5.813593 41 H 5.645328 9.351512 2.135856 9.737066 5.297886 42 H 1.077179 6.805495 4.890328 8.200958 3.141137 43 H 7.495854 1.076215 9.760850 2.939877 8.430380 44 H 3.125130 8.496496 5.740734 8.696002 1.076922 45 H 9.011386 2.729069 11.279732 2.155586 9.531807 46 H 7.466035 4.019543 8.764780 2.137951 7.245715 47 H 10.812152 5.065274 13.112436 3.397100 10.965704 48 H 9.584124 5.880751 11.042302 3.397311 9.067948 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800979 6.111775 8.060190 7.485672 8.364495 33 H 5.684657 4.935961 6.782489 6.166518 6.994983 34 H 6.905711 6.393541 8.135152 7.704051 8.492386 35 H 6.155325 4.567228 7.079541 5.745926 6.908915 36 H 7.641661 6.262124 8.679882 7.488413 8.617467 37 H 6.510031 5.477867 7.585303 6.716309 7.679723 38 H 6.878400 5.241829 7.733328 6.315647 7.492552 39 H 8.691998 6.902684 9.568019 7.970196 9.251664 40 H 11.115100 10.188903 12.341815 11.511555 12.528685 41 H 11.112962 9.373994 12.033261 10.441327 11.732310 42 H 9.172740 8.566397 10.323585 9.787332 10.608144 43 H 2.918224 4.306198 4.251118 5.305745 5.287655 44 H 9.810021 8.420463 10.573010 9.292929 10.339681 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310487 3.326622 0.000000 34 H 9.860099 2.569546 1.773748 0.000000 35 H 8.144476 3.051610 4.221820 4.677297 0.000000 36 H 9.885670 2.507714 4.711260 4.520806 1.771418 37 H 8.977954 2.481678 4.887660 4.824470 1.768631 38 H 8.661148 4.021567 2.530840 3.477141 3.441560 39 H 10.395795 4.260722 4.486805 4.652136 3.443774 40 H 13.880494 4.514215 6.118362 4.702368 6.481113 41 H 12.868368 5.748886 6.554731 6.208331 5.498366 42 H 11.904277 4.686791 3.636822 2.543241 6.701898 43 H 6.621751 5.159313 4.589501 5.146993 5.893670 44 H 11.355730 6.844799 4.764698 5.173443 7.097972 45 H 4.571688 6.838864 5.867956 6.893390 6.637306 46 H 4.588434 5.533682 4.472017 5.918600 3.687583 47 H 2.665328 8.940391 7.657956 8.959216 8.104060 48 H 2.666965 8.006611 6.670143 8.255296 5.947781 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923684 4.785410 0.000000 39 H 3.030797 4.588945 2.400736 0.000000 40 H 5.012697 6.203703 5.973808 4.938234 0.000000 41 H 4.425037 6.191368 4.726534 2.496964 4.284237 42 H 6.213042 6.990952 4.555213 5.339166 4.216676 43 H 6.831246 5.669370 6.558922 8.232587 9.327587 44 H 7.099290 8.264029 3.743431 4.593952 6.582548 45 H 7.975103 6.751420 7.385543 9.197399 11.158006 46 H 5.407543 4.833983 4.361710 5.890364 9.428282 47 H 9.673632 8.510784 8.750550 10.620939 13.245282 48 H 7.710607 7.101275 6.423540 7.945991 11.846235 41 42 43 44 45 41 H 0.000000 42 H 6.129682 0.000000 43 H 10.390221 7.451983 0.000000 44 H 5.497803 4.153381 9.283146 0.000000 45 H 11.556136 9.167799 2.260214 10.223758 0.000000 46 H 8.356591 8.027298 4.769058 7.688167 4.279919 47 H 13.081583 11.124417 4.703248 11.485145 2.451353 48 H 10.378829 10.227863 6.322896 9.316785 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892396 0.0624081 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2454649969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2056330764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3314 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1602 750. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000003525 -0.000002126 2 9 0.000000214 -0.000003824 -0.000001364 3 9 0.000000402 -0.000000410 -0.000001559 4 8 -0.000000079 0.000001523 0.000000572 5 7 -0.000000737 -0.000001921 0.000002668 6 7 0.000000349 0.000000257 -0.000001275 7 7 -0.000001119 -0.000000282 0.000003986 8 7 -0.000001389 -0.000002396 0.000004881 9 7 -0.000000218 0.000005685 0.000001770 10 6 0.000000040 -0.000000365 -0.000000264 11 6 0.000000521 -0.000000696 -0.000002079 12 6 -0.000000344 -0.000001970 0.000001238 13 6 0.000000129 -0.000000341 -0.000000609 14 6 0.000000931 0.000001018 -0.000003446 15 6 0.000000335 -0.000001171 -0.000001765 16 6 0.000000232 -0.000002056 -0.000001107 17 6 0.000000151 0.000001272 -0.000000350 18 6 0.000000311 -0.000000632 -0.000001022 19 6 0.000000300 -0.000002152 -0.000001483 20 6 0.000000251 0.000001344 -0.000000668 21 6 -0.000001014 -0.000003251 0.000003580 22 6 0.000000269 -0.000002443 -0.000001449 23 6 0.000000292 -0.000000402 -0.000001300 24 6 0.000000133 0.000000774 -0.000000448 25 6 -0.000001255 -0.000000829 0.000005158 26 6 0.000000109 0.000000013 -0.000000442 27 6 0.000000098 0.000002793 0.000000114 28 6 0.000000015 0.000001368 0.000000140 29 6 0.000000016 0.000003987 0.000000648 30 6 -0.000000050 0.000003291 0.000000734 31 6 -0.000000264 0.000004577 0.000001340 32 1 0.000000616 -0.000001999 -0.000002806 33 1 -0.000000523 -0.000001715 0.000001753 34 1 -0.000000302 -0.000003506 0.000000613 35 1 0.000000813 0.000002354 -0.000002802 36 1 0.000001002 0.000001365 -0.000003680 37 1 0.000001264 0.000000760 -0.000004829 38 1 -0.000000456 0.000001495 0.000001829 39 1 0.000000074 0.000002660 0.000000081 40 1 0.000000341 -0.000003506 -0.000001908 41 1 0.000000239 0.000002669 -0.000000524 42 1 -0.000000923 -0.000004718 0.000002877 43 1 0.000000205 -0.000003494 -0.000001374 44 1 -0.000001584 0.000000341 0.000006245 45 1 0.000000157 -0.000001453 -0.000000796 46 1 0.000000115 0.000003203 -0.000000015 47 1 -0.000000044 0.000000812 0.000000225 48 1 -0.000000056 0.000005500 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.00D-11 DEPred=-2.10D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.09373255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Quartic linear search produced a step of -0.27091. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00000 0.00000 -0.00000 -2.87249 D6 -0.79568 -0.00000 -0.00000 0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 -0.00000 0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 0.00000 -1.01574 D11 1.05763 0.00000 0.00000 -0.00000 0.00000 1.05763 D12 3.12705 0.00000 0.00000 -0.00000 0.00000 3.12705 D13 1.96348 0.00000 0.00001 -0.00001 -0.00000 1.96347 D14 -2.24633 0.00000 0.00001 -0.00001 -0.00000 -2.24633 D15 -0.17692 0.00000 0.00001 -0.00001 -0.00000 -0.17692 D16 -0.02216 -0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 0.00000 -3.01446 D19 0.13165 0.00000 -0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D30 -0.90843 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 -0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 -0.00000 0.00000 -2.96976 D34 -0.81956 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23091 D36 1.18633 0.00000 0.00000 -0.00000 0.00000 1.18633 D37 -2.94665 0.00000 0.00000 -0.00000 0.00000 -2.94665 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 -0.00000 0.00000 1.26302 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19062 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21342 0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12836 0.00000 0.00000 -0.00000 0.00000 1.12836 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13442 -0.00000 0.00000 -0.00000 0.00000 -3.13442 D59 1.05269 -0.00000 0.00000 -0.00000 0.00000 1.05269 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 -0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00001 0.00000 0.00001 1.85359 D64 -1.27820 0.00000 0.00001 0.00000 0.00001 -1.27819 D65 -2.27091 0.00000 0.00001 0.00000 0.00001 -2.27090 D66 0.88050 0.00000 0.00001 0.00000 0.00001 0.88051 D67 -0.17797 0.00000 0.00001 0.00000 0.00001 -0.17796 D68 2.97344 0.00000 0.00001 0.00000 0.00001 2.97345 D69 0.00665 -0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03722 0.00000 0.00001 0.00000 0.00002 -3.03721 D90 0.10457 0.00000 0.00001 0.00000 0.00002 0.10459 D91 0.10993 0.00000 0.00002 0.00001 0.00002 0.10995 D92 -3.03147 0.00000 0.00002 0.00001 0.00002 -3.03145 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.581211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589713 2.604816 2 9 0 -3.553217 -0.922602 1.742778 3 9 0 -6.929464 -0.949150 -1.488831 4 8 0 -0.781925 0.296195 -1.225480 5 7 0 -2.162979 1.985910 0.796616 6 7 0 1.557653 -1.052112 0.242961 7 7 0 -1.952324 2.722411 -0.314862 8 7 0 -3.770032 3.465076 0.788685 9 7 0 8.637576 0.813659 -1.740355 10 6 0 -1.499932 -0.193382 -0.121935 11 6 0 -0.867506 -1.557382 0.270762 12 6 0 -1.362021 0.809636 1.042973 13 6 0 -2.968106 -0.399159 -0.485152 14 6 0 -0.773073 -2.484128 -0.937961 15 6 0 0.486266 -1.378400 0.890777 16 6 0 -3.928671 -0.756618 0.453160 17 6 0 -3.409641 -0.235962 -1.795241 18 6 0 2.649083 -0.943726 1.072457 19 6 0 -5.261912 -0.947347 0.151699 20 6 0 -4.738698 -0.418085 -2.151159 21 6 0 -3.256431 2.432399 1.429547 22 6 0 2.388547 -1.197880 2.391556 23 6 0 -5.642523 -0.770704 -1.166599 24 6 0 3.943398 -0.573156 0.490916 25 6 0 -2.940983 3.596736 -0.270599 26 6 0 5.117471 -0.564170 1.250501 27 6 0 4.009627 -0.218145 -0.859929 28 6 0 6.324767 -0.207191 0.682297 29 6 0 5.212707 0.139636 -1.438563 30 6 0 6.379309 0.147846 -0.669342 31 6 0 7.625312 0.515398 -1.260769 32 1 0 -1.527373 -1.994833 1.021246 33 1 0 -0.315941 1.101871 1.117551 34 1 0 -1.683442 0.381057 1.987350 35 1 0 -0.090133 -2.060854 -1.669907 36 1 0 -1.751059 -2.613695 -1.398590 37 1 0 -0.399880 -3.460428 -0.633903 38 1 0 -1.005501 1.237569 -1.313755 39 1 0 -2.679804 0.034345 -2.543591 40 1 0 -5.973247 -1.219451 0.915800 41 1 0 -5.075229 -0.290663 -3.169002 42 1 0 -3.627224 1.983651 2.335888 43 1 0 3.062514 -1.175377 3.230305 44 1 0 -3.059335 4.354105 -1.027002 45 1 0 5.093017 -0.845553 2.293893 46 1 0 3.100977 -0.226766 -1.443296 47 1 0 7.228189 -0.204166 1.274678 48 1 0 5.256862 0.414113 -2.482607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531191 4.239820 6.277936 0.000000 5 N 4.945536 3.359676 6.046258 2.975117 0.000000 6 N 2.557851 5.327965 8.662614 3.073740 4.835206 7 N 5.860514 4.481390 6.295275 2.843516 1.349886 8 N 7.010913 4.495444 5.886806 4.798693 2.184174 9 N 9.332349 12.796962 15.668551 9.447744 11.156270 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383655 3.809159 12 C 3.549312 2.879533 6.363944 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824839 14 C 3.953269 4.165804 6.368734 2.795164 4.992178 15 C 1.744968 4.153442 7.799991 2.981799 4.283217 16 C 5.204052 1.353378 3.579548 3.718636 3.279800 17 C 6.195070 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238453 9.915080 4.311582 5.640461 19 C 6.511874 2.334905 2.339247 4.849052 4.315473 20 C 7.345989 4.101542 2.349503 4.125910 4.593790 21 C 5.787709 3.382636 5.782991 4.211380 1.339997 22 C 1.711771 5.983414 10.096762 5.036576 5.778991 23 C 7.455131 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608449 11.058025 5.102006 6.627979 25 C 6.977603 4.985271 6.169048 4.057943 2.083026 26 C 4.699343 8.692044 12.360453 6.455508 7.727475 27 C 4.960117 8.029131 10.981512 4.832923 6.760404 28 C 6.069807 9.960471 13.451355 7.375506 8.767245 29 C 6.275437 9.385664 12.190993 6.000461 7.924992 30 C 6.751812 10.277122 13.379029 7.184329 8.859921 31 C 8.175441 11.663989 14.630052 8.410168 10.109692 32 H 2.791836 2.402984 6.047854 3.294280 4.037422 33 H 3.250078 3.869024 7.398555 2.521121 2.072697 34 H 3.180967 2.292465 6.432265 3.337995 2.055081 35 H 4.379225 4.993494 6.931459 2.496352 5.172691 36 H 4.822956 3.996968 5.440104 3.071912 5.113216 37 H 3.908828 4.693901 7.047900 3.822059 5.900636 38 H 5.136272 4.527646 6.317099 0.971578 2.520602 39 H 6.388340 4.477896 4.487694 2.325495 3.902909 40 H 6.928412 2.574599 2.601858 5.816535 4.980632 41 H 8.294218 5.180873 2.587425 4.749120 5.421265 42 H 5.646092 2.967080 5.842481 4.860718 2.124471 43 H 2.444568 6.785612 11.052650 6.066239 6.574371 44 H 7.932408 5.979903 6.581467 4.657534 3.120478 45 H 4.431102 8.664122 12.603960 6.942948 7.931488 46 H 4.882447 7.410368 10.056524 3.924011 6.133708 47 H 6.770410 10.815450 14.444069 8.406133 9.654999 48 H 7.094789 9.861955 12.302545 6.169378 8.263043 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006214 2.252428 0.000000 9 N 7.585509 10.854554 12.937341 0.000000 10 C 3.196779 2.956979 4.400784 10.315157 0.000000 11 C 2.477391 4.453808 5.823915 10.000650 1.553921 12 C 3.553958 2.418860 3.593681 10.379733 1.543397 13 C 4.630226 3.287098 4.147054 11.736197 1.526371 14 C 2.979519 5.374656 6.881577 10.003976 2.538058 15 C 1.293832 4.921071 6.448702 8.841483 2.524844 16 C 5.498295 4.074241 4.237976 12.852541 2.558660 17 C 5.430873 3.614867 4.528161 12.092979 2.539440 18 C 1.375147 6.044681 7.792503 6.845608 4.382227 19 C 6.820981 4.963686 4.701163 14.137778 3.846536 20 C 6.765933 4.582421 4.965877 13.439147 3.828558 21 C 6.060133 2.197218 1.319437 12.415151 3.519533 22 C 2.308266 6.444885 7.889262 7.756890 4.737818 23 C 7.342247 5.152171 5.027046 14.379173 4.311112 24 C 2.445947 6.802175 8.711659 5.379324 5.490870 25 C 6.489473 1.320549 1.351569 11.998696 4.057552 26 C 3.731692 7.951979 9.769125 4.820246 6.768388 27 C 2.814968 6.669994 8.763968 4.822622 5.558820 28 C 4.861304 8.836692 10.742524 3.501494 7.865932 29 C 4.196094 7.698773 9.834063 3.503585 6.848644 30 C 5.051788 8.727551 10.776780 2.586531 7.905601 31 C 6.444747 9.874045 11.948001 1.159155 9.223306 32 H 3.318409 4.921195 5.907133 10.901387 2.133739 33 H 2.985784 2.712141 4.198052 9.402986 2.148451 34 H 3.949882 3.294604 3.911756 10.982092 2.193796 35 H 2.718792 5.308816 7.079706 9.189161 2.805567 36 H 4.010089 5.448761 6.768447 10.944738 2.747877 37 H 3.225029 6.382739 7.832259 10.058213 3.485085 38 H 3.773031 2.024603 4.126097 9.661812 1.926789 39 H 5.186647 3.566813 4.905362 11.372581 2.703401 40 H 7.562749 5.763733 5.178331 14.988823 4.705344 41 H 7.497762 5.193964 5.610026 13.831181 4.698599 42 H 6.362323 3.221418 2.146823 12.977286 3.912255 43 H 3.347241 7.273896 8.612723 7.729491 5.746106 44 H 7.221951 2.096436 2.142938 12.241787 4.891884 45 H 4.092406 8.317019 9.969996 5.620680 7.051845 46 H 2.430331 5.958763 8.113089 5.641334 4.787011 47 H 5.825669 9.765926 11.604326 3.480340 8.839159 48 H 4.823140 7.873990 10.074450 3.484222 7.183041 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857111 4.479932 17 C 3.532275 3.652600 1.392092 3.569407 4.868054 18 C 3.658645 4.377683 5.854529 4.257437 2.213533 19 C 4.438145 4.369269 2.442874 4.868135 5.811506 20 C 4.706361 4.807466 2.431242 4.633203 6.121751 21 C 4.792505 2.524201 3.430295 5.995365 5.368449 22 C 3.902421 4.462685 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167169 6.493392 24 C 4.915482 5.510386 6.982254 5.285698 3.572124 25 C 5.581873 3.462155 4.001743 6.490155 6.151976 26 C 6.145430 6.626781 8.271413 6.570701 4.715976 27 C 5.182513 5.790679 6.990135 5.292918 4.101858 28 C 7.329472 7.762134 9.367886 7.628172 5.958464 29 C 6.539927 7.059318 8.253787 6.554716 5.483567 30 C 7.503860 7.956015 9.365218 7.626009 6.284215 31 C 8.875244 9.282562 10.661074 8.923801 7.692958 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714770 1.085744 2.893504 4.194699 3.000966 35 H 2.150346 4.149353 3.528116 1.086882 2.712026 36 H 2.164070 4.222768 2.686957 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728506 38 H 3.215818 2.421652 2.686500 3.747835 3.732107 39 H 3.706562 3.898855 2.123256 3.543498 4.880035 40 H 5.157408 5.039521 3.415613 5.663713 6.461517 41 H 5.580456 5.721827 3.413911 5.319528 6.971026 42 H 4.941630 2.860260 3.751065 6.230997 5.505683 43 H 4.934560 5.319888 7.125694 5.813691 3.485923 44 H 6.436924 4.441727 4.784919 7.210850 7.007909 45 H 6.334634 6.780263 8.538388 6.894985 4.845081 46 H 4.522985 5.212870 6.146669 4.512130 3.689292 47 H 8.269178 8.652929 10.348887 8.608960 6.854176 48 H 6.998265 7.509711 8.503019 6.866283 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188423 6.811816 4.132498 4.810804 22 C 6.622638 7.216200 1.368392 7.975541 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707619 1.466548 9.219155 9.076531 25 C 4.522283 4.151356 7.325875 5.119936 4.784044 26 C 9.083252 9.060679 2.503737 10.444414 10.427689 27 C 8.064163 7.478012 2.472178 9.355029 8.845363 28 C 10.270704 10.044786 3.769000 11.622414 11.422488 29 C 9.377989 8.637892 3.748475 10.650264 9.992463 30 C 10.408291 9.860959 4.259105 11.721416 11.230590 31 C 11.749472 11.073409 5.686461 13.046656 12.431128 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602481 5.440110 5.705745 34 H 2.947727 4.203388 4.621997 4.235531 5.205812 35 H 4.576332 3.790128 4.033837 5.595127 4.953731 36 H 3.408769 2.926062 5.315649 4.184041 3.783259 37 H 4.576534 4.561200 4.305999 5.529205 5.512102 38 H 3.955210 2.860596 4.879348 5.003844 4.168837 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338354 4.694705 7.039733 4.004202 5.209348 43 H 7.534226 8.247873 2.209275 8.878394 9.507501 44 H 5.391300 4.667079 8.066027 5.860553 5.182450 45 H 9.207989 9.454513 2.733927 10.574683 10.798326 46 H 7.300222 6.520130 2.654666 8.544072 7.873893 47 H 11.200697 11.071984 4.642849 12.562485 12.449438 48 H 9.714080 8.717989 4.613319 10.928758 10.035618 21 22 23 24 25 21 C 0.000000 22 C 6.780130 0.000000 23 C 4.763746 8.794374 0.000000 24 C 7.858240 2.533826 9.730172 0.000000 25 C 2.084631 7.647176 5.213029 8.084715 0.000000 26 C 8.895713 3.024999 11.030072 1.398391 9.195953 27 C 8.066144 3.762969 9.672815 1.398285 7.950572 28 C 9.966201 4.404187 12.122375 2.416914 10.061411 29 C 9.230878 4.943141 10.896729 2.417045 8.932992 30 C 10.122846 5.206367 12.067122 2.792795 9.945938 31 C 11.372116 6.610484 13.330355 4.220170 11.050867 32 H 4.770402 4.224608 4.818673 5.677302 5.910398 33 H 3.242549 3.771763 6.090677 4.619563 3.878422 34 H 2.644512 4.386060 5.191172 5.900099 4.125571 35 H 6.310419 4.835707 5.722485 4.811629 6.487969 36 H 5.977254 5.788443 4.312067 6.337261 6.423219 37 H 6.866085 4.695513 5.916391 5.335318 7.509511 38 H 3.744331 5.583932 5.055372 5.570203 3.224893 39 H 4.676429 7.180685 3.364805 7.310547 4.233833 40 H 4.580506 8.491049 2.155722 9.946762 5.813590 41 H 5.645330 9.351513 2.135856 9.737065 5.297888 42 H 1.077179 6.805494 4.890328 8.200946 3.141137 43 H 7.495855 1.076215 9.760850 2.939877 8.430384 44 H 3.125130 8.496499 5.740733 8.695991 1.076922 45 H 9.011401 2.729071 11.279735 2.155586 9.531826 46 H 7.465991 4.019541 8.764772 2.137951 7.245666 47 H 10.812155 5.065275 13.112437 3.397100 10.965710 48 H 9.584080 5.880749 11.042294 3.397311 9.067896 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684658 4.935930 6.782484 6.166488 6.994964 34 H 6.905709 6.393518 8.135147 7.704028 8.492371 35 H 6.155322 4.567239 7.079539 5.745937 6.908920 36 H 7.641658 6.262134 8.679880 7.488422 8.617471 37 H 6.510027 5.477886 7.585302 6.716329 7.679733 38 H 6.878405 5.241809 7.733329 6.315627 7.492542 39 H 8.691999 6.902677 9.568020 7.970189 9.251661 40 H 11.115099 10.188895 12.341812 11.511547 12.528680 41 H 11.112963 9.373990 12.033262 10.441322 11.732308 42 H 9.172740 8.566367 10.323579 9.787301 10.608124 43 H 2.918226 4.306197 4.251120 5.305744 5.287654 44 H 9.810026 8.420428 10.573008 9.292891 10.339659 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310467 3.326623 0.000000 34 H 9.860082 2.569546 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677296 0.000000 36 H 9.885674 2.507714 4.711259 4.520807 1.771418 37 H 8.977965 2.481678 4.887659 4.824470 1.768631 38 H 8.661136 4.021567 2.530841 3.477141 3.441560 39 H 10.395791 4.260719 4.486806 4.652137 3.443774 40 H 13.880488 4.514214 6.118362 4.702369 6.481116 41 H 12.868366 5.748883 6.554732 6.208332 5.498368 42 H 11.904255 4.686790 3.636822 2.543241 6.701898 43 H 6.621751 5.159313 4.589504 5.146992 5.893669 44 H 11.355704 6.844797 4.764698 5.173443 7.097971 45 H 4.571688 6.838862 5.867970 6.893398 6.637297 46 H 4.588434 5.533684 4.471974 5.918569 3.687603 47 H 2.665328 8.940390 7.657958 8.959216 8.104055 48 H 2.666965 8.006613 6.670104 8.255267 5.947798 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923682 4.785410 0.000000 39 H 3.030794 4.588944 2.400736 0.000000 40 H 5.012702 6.203706 5.973806 4.938234 0.000000 41 H 4.425036 6.191367 4.726534 2.496964 4.284237 42 H 6.213044 6.990952 4.555213 5.339168 4.216674 43 H 6.831245 5.669368 6.558928 8.232589 9.327585 44 H 7.099289 8.264028 3.743429 4.593954 6.582545 45 H 7.975095 6.751406 7.385556 9.197403 11.158007 46 H 5.407559 4.834014 4.361676 5.890354 9.428271 47 H 9.673628 8.510779 8.750556 10.620941 13.245282 48 H 7.710621 7.101302 6.423510 7.945981 11.846225 41 42 43 44 45 41 H 0.000000 42 H 6.129684 0.000000 43 H 10.390222 7.451983 0.000000 44 H 5.497805 4.153381 9.283150 0.000000 45 H 11.556139 9.167812 2.260219 10.223778 0.000000 46 H 8.356584 8.027258 4.769055 7.688116 4.279919 47 H 13.081585 11.124419 4.703251 11.485152 2.451354 48 H 10.378822 10.227821 6.322895 9.316730 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459341449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061022193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3166 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3285 2935. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003513 -0.000002046 2 9 0.000000201 -0.000003796 -0.000001369 3 9 0.000000389 -0.000000410 -0.000001582 4 8 -0.000000076 0.000001405 0.000000576 5 7 -0.000000981 -0.000001925 0.000002979 6 7 0.000000295 0.000000177 -0.000001301 7 7 -0.000000996 -0.000000344 0.000003969 8 7 -0.000001394 -0.000002598 0.000005036 9 7 -0.000000288 0.000005643 0.000001794 10 6 0.000000068 -0.000000382 -0.000000241 11 6 0.000000485 -0.000000707 -0.000002150 12 6 -0.000000356 -0.000001984 0.000001244 13 6 0.000000119 -0.000000398 -0.000000486 14 6 0.000000943 0.000001052 -0.000003431 15 6 0.000000497 -0.000001087 -0.000001833 16 6 0.000000190 -0.000002102 -0.000001207 17 6 0.000000170 0.000001312 -0.000000345 18 6 0.000000195 -0.000000589 -0.000001090 19 6 0.000000343 -0.000002146 -0.000001489 20 6 0.000000202 0.000001346 -0.000000724 21 6 -0.000000885 -0.000003224 0.000003438 22 6 0.000000219 -0.000002508 -0.000001370 23 6 0.000000290 -0.000000419 -0.000001164 24 6 0.000000159 0.000000782 -0.000000457 25 6 -0.000001356 -0.000000616 0.000005102 26 6 0.000000122 0.000000024 -0.000000351 27 6 0.000000062 0.000002770 0.000000038 28 6 0.000000017 0.000001365 0.000000214 29 6 -0.000000022 0.000003962 0.000000595 30 6 -0.000000085 0.000003290 0.000000695 31 6 -0.000000067 0.000004650 0.000001267 32 1 0.000000634 -0.000001993 -0.000002807 33 1 -0.000000521 -0.000001706 0.000001743 34 1 -0.000000285 -0.000003481 0.000000586 35 1 0.000000809 0.000002351 -0.000002798 36 1 0.000000995 0.000001365 -0.000003688 37 1 0.000001262 0.000000754 -0.000004828 38 1 -0.000000446 0.000001527 0.000001853 39 1 0.000000093 0.000002666 0.000000038 40 1 0.000000371 -0.000003506 -0.000001930 41 1 0.000000236 0.000002679 -0.000000551 42 1 -0.000000857 -0.000004645 0.000002729 43 1 0.000000223 -0.000003496 -0.000001356 44 1 -0.000001594 0.000000375 0.000006207 45 1 0.000000147 -0.000001422 -0.000000789 46 1 0.000000118 0.000003187 -0.000000005 47 1 -0.000000028 0.000000835 0.000000254 48 1 -0.000000059 0.000005477 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000027 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -4.09D-11 DEPred=-1.58D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.87589974D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 -0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D5 -2.87249 0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01574 D11 1.05763 0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96347 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17692 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96976 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 0.00000 0.00000 1.23091 D36 1.18633 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94665 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12836 -0.00000 0.00000 0.00000 0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05269 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 -0.00000 0.00000 -0.00000 -0.00000 1.85359 D64 -1.27819 -0.00000 0.00000 0.00000 0.00000 -1.27819 D65 -2.27090 0.00000 0.00000 0.00000 0.00000 -2.27090 D66 0.88051 0.00000 0.00000 0.00000 0.00000 0.88051 D67 -0.17796 0.00000 0.00000 0.00000 0.00000 -0.17796 D68 2.97345 0.00000 0.00000 0.00000 0.00000 2.97345 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00000 0.00001 0.00001 -3.03720 D90 0.10459 0.00000 0.00000 0.00001 0.00001 0.10459 D91 0.10995 0.00000 0.00000 0.00001 0.00001 0.10995 D92 -3.03145 0.00000 0.00000 0.00001 0.00001 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.953220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589715 2.604815 2 9 0 -3.553215 -0.922596 1.742778 3 9 0 -6.929466 -0.949146 -1.488828 4 8 0 -0.781925 0.296190 -1.225485 5 7 0 -2.162976 1.985909 0.796613 6 7 0 1.557653 -1.052115 0.242960 7 7 0 -1.952331 2.722404 -0.314870 8 7 0 -3.770025 3.465080 0.788693 9 7 0 8.637574 0.813664 -1.740351 10 6 0 -1.499931 -0.193384 -0.121938 11 6 0 -0.867506 -1.557384 0.270759 12 6 0 -1.362017 0.809635 1.042968 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773073 -2.484132 -0.937962 15 6 0 0.486265 -1.378404 0.890776 16 6 0 -3.928670 -0.756615 0.453160 17 6 0 -3.409641 -0.235966 -1.795243 18 6 0 2.649082 -0.943727 1.072457 19 6 0 -5.261912 -0.947342 0.151701 20 6 0 -4.738700 -0.418087 -2.151160 21 6 0 -3.256420 2.432404 1.429554 22 6 0 2.388544 -1.197880 2.391556 23 6 0 -5.642523 -0.770702 -1.166597 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940986 3.596734 -0.270599 26 6 0 5.117470 -0.564173 1.250501 27 6 0 4.009625 -0.218138 -0.859927 28 6 0 6.324766 -0.207193 0.682299 29 6 0 5.212705 0.139643 -1.438560 30 6 0 6.379308 0.147849 -0.669339 31 6 0 7.625311 0.515402 -1.260765 32 1 0 -1.527375 -1.994834 1.021244 33 1 0 -0.315937 1.101870 1.117544 34 1 0 -1.683436 0.381056 1.987347 35 1 0 -0.090131 -2.060860 -1.669908 36 1 0 -1.751059 -2.613697 -1.398593 37 1 0 -0.399883 -3.460432 -0.633903 38 1 0 -1.005504 1.237563 -1.313764 39 1 0 -2.679805 0.034339 -2.543594 40 1 0 -5.973246 -1.219444 0.915803 41 1 0 -5.075231 -0.290667 -3.169002 42 1 0 -3.627205 1.983661 2.335900 43 1 0 3.062511 -1.175374 3.230306 44 1 0 -3.059344 4.354100 -1.027005 45 1 0 5.093016 -0.845562 2.293893 46 1 0 3.100975 -0.226757 -1.443293 47 1 0 7.228188 -0.204172 1.274679 48 1 0 5.256860 0.414124 -2.482603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713580 4.673655 0.000000 4 O 4.531193 4.239820 6.277935 0.000000 5 N 4.945535 3.359672 6.046256 2.975119 0.000000 6 N 2.557852 5.327964 8.662614 3.073741 4.835204 7 N 5.860517 4.481381 6.295263 2.843517 1.349886 8 N 7.010909 4.495441 5.886812 4.798700 2.184174 9 N 9.332349 12.796958 15.668552 9.447742 11.156265 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549311 2.879532 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824839 14 C 3.953269 4.165807 6.368737 2.795163 4.992179 15 C 1.744968 4.153440 7.799990 2.981800 4.283217 16 C 5.204050 1.353377 3.579548 3.718636 3.279797 17 C 6.195069 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238450 9.915079 4.311582 5.640457 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593790 21 C 5.787703 3.382636 5.783001 4.211386 1.339997 22 C 1.711771 5.983410 10.096760 5.036577 5.778987 23 C 7.455129 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608446 11.058024 5.102006 6.627975 25 C 6.977603 4.985264 6.169042 4.057948 2.083026 26 C 4.699343 8.692041 12.360453 6.455509 7.727472 27 C 4.960117 8.029127 10.981512 4.832920 6.760396 28 C 6.069808 9.960468 13.451355 7.375506 8.767242 29 C 6.275437 9.385660 12.190993 6.000458 7.924984 30 C 6.751812 10.277119 13.379029 7.184327 8.859915 31 C 8.175441 11.663985 14.630053 8.410167 10.109686 32 H 2.791836 2.402984 6.047852 3.294280 4.037421 33 H 3.250080 3.869024 7.398554 2.521121 2.072697 34 H 3.180962 2.292465 6.432267 3.337995 2.055081 35 H 4.379224 4.993497 6.931465 2.496352 5.172693 36 H 4.822956 3.996973 5.440108 3.071910 5.113216 37 H 3.908828 4.693903 7.047901 3.822059 5.900636 38 H 5.136276 4.527645 6.317094 0.971578 2.520606 39 H 6.388340 4.477896 4.487694 2.325495 3.902912 40 H 6.928410 2.574599 2.601858 5.816535 4.980628 41 H 8.294217 5.180873 2.587425 4.749119 5.421266 42 H 5.646083 2.967086 5.842502 4.860725 2.124471 43 H 2.444568 6.785607 11.052647 6.066239 6.574366 44 H 7.932410 5.979894 6.581455 4.657539 3.120478 45 H 4.431102 8.664120 12.603959 6.942950 7.931488 46 H 4.882447 7.410363 10.056524 3.924006 6.133698 47 H 6.770410 10.815447 14.444069 8.406134 9.654997 48 H 7.094789 9.861951 12.302546 6.169374 8.263034 6 7 8 9 10 6 N 0.000000 7 N 5.184414 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585509 10.854556 12.937333 0.000000 10 C 3.196778 2.956977 4.400788 10.315155 0.000000 11 C 2.477391 4.453807 5.823918 10.000650 1.553921 12 C 3.553955 2.418860 3.593681 10.379726 1.543397 13 C 4.630226 3.287090 4.147061 11.736195 1.526371 14 C 2.979520 5.374655 6.881583 10.003978 2.538059 15 C 1.293832 4.921073 6.448702 8.841483 2.524844 16 C 5.498295 4.074231 4.237978 12.852539 2.558660 17 C 5.430873 3.614860 4.528172 12.092979 2.539440 18 C 1.375147 6.044683 7.792498 6.845608 4.382225 19 C 6.820980 4.963674 4.701165 14.137777 3.846536 20 C 6.765934 4.582412 4.965889 13.439147 3.828558 21 C 6.060130 2.197218 1.319437 12.415141 3.519538 22 C 2.308266 6.444887 7.889255 7.756890 4.737816 23 C 7.342247 5.152160 5.027053 14.379173 4.311112 24 C 2.445947 6.802177 8.711652 5.379324 5.490868 25 C 6.489475 1.320550 1.351569 11.998696 4.057553 26 C 3.731692 7.951985 9.769120 4.820246 6.768387 27 C 2.814968 6.669992 8.763960 4.822622 5.558817 28 C 4.861304 8.836697 10.742519 3.501494 7.865931 29 C 4.196094 7.698771 9.834054 3.503585 6.848641 30 C 5.051788 8.727553 10.776773 2.586531 7.905598 31 C 6.444747 9.874046 11.947994 1.159155 9.223304 32 H 3.318409 4.921192 5.907133 10.901388 2.133739 33 H 2.985781 2.712144 4.198050 9.402978 2.148451 34 H 3.949876 3.294604 3.911755 10.982083 2.193795 35 H 2.718791 5.308817 7.079714 9.189162 2.805568 36 H 4.010089 5.448756 6.768454 10.944739 2.747877 37 H 3.225032 6.382738 7.832264 10.058218 3.485085 38 H 3.773034 2.024605 4.126104 9.661812 1.926789 39 H 5.186648 3.566810 4.905375 11.372582 2.703401 40 H 7.562748 5.763721 5.178330 14.988821 4.705344 41 H 7.497762 5.193955 5.610040 13.831183 4.698599 42 H 6.362318 3.221417 2.146823 12.977270 3.912262 43 H 3.347241 7.273897 8.612713 7.729491 5.746104 44 H 7.221955 2.096436 2.142938 12.241791 4.891884 45 H 4.092405 8.317027 9.969993 5.620680 7.051845 46 H 2.430331 5.958757 8.113080 5.641334 4.787006 47 H 5.825669 9.765933 11.604322 3.480340 8.839158 48 H 4.823140 7.873986 10.074441 3.484222 7.183037 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480494 0.000000 16 C 3.169420 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377678 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811505 20 C 4.706361 4.807467 2.431242 4.633204 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368448 22 C 3.902421 4.462680 6.132464 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167171 6.493392 24 C 4.915482 5.510380 6.982253 5.285699 3.572124 25 C 5.581874 3.462156 4.001742 6.490158 6.151978 26 C 6.145429 6.626777 8.271412 6.570701 4.715976 27 C 5.182513 5.790671 6.990132 5.292921 4.101858 28 C 7.329472 7.762130 9.367885 7.628173 5.958463 29 C 6.539927 7.059309 8.253785 6.554719 5.483567 30 C 7.503860 7.956008 9.365217 7.626011 6.284215 31 C 8.875244 9.282555 10.661073 8.923803 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158544 2.616622 34 H 2.714768 1.085744 2.893505 4.194698 3.000962 35 H 2.150346 4.149353 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728506 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706561 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663716 6.461516 41 H 5.580455 5.721828 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751079 6.231005 5.505679 43 H 4.934560 5.319883 7.125692 5.813692 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007912 45 H 6.334634 6.780261 8.538387 6.894984 4.845081 46 H 4.522985 5.212859 6.146666 4.512134 3.689292 47 H 8.269178 8.652926 10.348886 8.608959 6.854176 48 H 6.998264 7.509701 8.503017 6.866287 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402221 4.188436 6.811808 4.132504 4.810817 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874295 7.707619 1.466548 9.219154 9.076531 25 C 4.522277 4.151357 7.325875 5.119928 4.784043 26 C 9.083250 9.060679 2.503737 10.444412 10.427690 27 C 8.064160 7.478011 2.472178 9.355027 8.845363 28 C 10.270702 10.044786 3.769000 11.622412 11.422488 29 C 9.377986 8.637891 3.748475 10.650262 9.992463 30 C 10.408288 9.860958 4.259105 11.721414 11.230591 31 C 11.749469 11.073409 5.686461 13.046654 12.431128 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454788 3.602477 5.440109 5.705744 34 H 2.947728 4.203390 4.621989 4.235531 5.205814 35 H 4.576336 3.790132 4.033837 5.595132 4.953736 36 H 3.408773 2.926061 5.315649 4.184046 3.783260 37 H 4.576535 4.561200 4.306002 5.529206 5.512102 38 H 3.955207 2.860592 4.879351 5.003840 4.168832 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338368 4.694723 7.039721 4.004219 5.209368 43 H 7.534222 8.247871 2.209275 8.878391 9.507499 44 H 5.391291 4.667077 8.066030 5.860541 5.182444 45 H 9.207987 9.454513 2.733927 10.574681 10.798327 46 H 7.300219 6.520129 2.654666 8.544070 7.873893 47 H 11.200695 11.071985 4.642849 12.562483 12.449439 48 H 9.714077 8.717988 4.613319 10.928756 10.035618 21 22 23 24 25 21 C 0.000000 22 C 6.780120 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858231 2.533826 9.730172 0.000000 25 C 2.084631 7.647175 5.213023 8.084714 0.000000 26 C 8.895705 3.025000 11.030071 1.398391 9.195956 27 C 8.066133 3.762969 9.672814 1.398286 7.950569 28 C 9.966192 4.404187 12.122375 2.416914 10.061413 29 C 9.230867 4.943141 10.896728 2.417045 8.932989 30 C 10.122835 5.206367 12.067122 2.792795 9.945938 31 C 11.372105 6.610485 13.330355 4.220170 11.050867 32 H 4.770404 4.224608 4.818672 5.677302 5.910397 33 H 3.242547 3.771760 6.090677 4.619556 3.878423 34 H 2.644511 4.386052 5.191173 5.900091 4.125571 35 H 6.310426 4.835706 5.722490 4.811629 6.487974 36 H 5.977262 5.788444 4.312070 6.337262 6.423219 37 H 6.866089 4.695516 5.916392 5.335322 7.509513 38 H 3.744337 5.583935 5.055367 5.570205 3.224899 39 H 4.676442 7.180685 3.364805 7.310548 4.233838 40 H 4.580511 8.491046 2.155721 9.946760 5.813580 41 H 5.645344 9.351512 2.135856 9.737066 5.297888 42 H 1.077179 6.805479 4.890348 8.200932 3.141137 43 H 7.495842 1.076215 9.760847 2.939877 8.430381 44 H 3.125130 8.496501 5.740723 8.695994 1.076922 45 H 9.011394 2.729072 11.279734 2.155586 9.531831 46 H 7.465980 4.019541 8.764771 2.137951 7.245660 47 H 10.812147 5.065276 13.112437 3.397100 10.965713 48 H 9.584068 5.880749 11.042293 3.397311 9.067891 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060190 7.485673 8.364496 33 H 5.684654 4.935920 6.782479 6.166477 6.994956 34 H 6.905702 6.393508 8.135139 7.704017 8.492361 35 H 6.155320 4.567241 7.079538 5.745939 6.908920 36 H 7.641658 6.262136 8.679880 7.488424 8.617471 37 H 6.510029 5.477893 7.585305 6.716335 7.679738 38 H 6.878409 5.241808 7.733333 6.315625 7.492543 39 H 8.692001 6.902677 9.568021 7.970188 9.251662 40 H 11.115097 10.188893 12.341810 11.511544 12.528677 41 H 11.112964 9.373990 12.033263 10.441323 11.732309 42 H 9.172726 8.566353 10.323564 9.787286 10.608109 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810032 8.420427 10.573014 9.292891 10.339662 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310458 3.326625 0.000000 34 H 9.860073 2.569546 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677295 0.000000 36 H 9.885675 2.507715 4.711259 4.520808 1.771418 37 H 8.977970 2.481678 4.887660 4.824468 1.768631 38 H 8.661136 4.021567 2.530844 3.477143 3.441561 39 H 10.395791 4.260717 4.486806 4.652138 3.443777 40 H 13.880486 4.514214 6.118361 4.702369 6.481121 41 H 12.868367 5.748881 6.554732 6.208334 5.498371 42 H 11.904239 4.686794 3.636818 2.543240 6.701906 43 H 6.621751 5.159314 4.589500 5.146983 5.893669 44 H 11.355707 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838862 5.867970 6.893393 6.637294 46 H 4.588434 5.533684 4.471960 5.918557 3.687608 47 H 2.665328 8.940390 7.657954 8.959209 8.104053 48 H 2.666965 8.006613 6.670092 8.255256 5.947801 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030790 4.588942 2.400733 0.000000 40 H 5.012707 6.203708 5.973802 4.938234 0.000000 41 H 4.425035 6.191367 4.726529 2.496964 4.284237 42 H 6.213056 6.990958 4.555220 5.339185 4.216689 43 H 6.831246 5.669371 6.558931 8.232589 9.327581 44 H 7.099287 8.264029 3.743434 4.593956 6.582531 45 H 7.975093 6.751405 7.385563 9.197405 11.158006 46 H 5.407561 4.834023 4.361671 5.890352 9.428269 47 H 9.673628 8.510780 8.750561 10.620943 13.245280 48 H 7.710623 7.101311 6.423506 7.945980 11.846223 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390221 7.451964 0.000000 44 H 5.497801 4.153381 9.283150 0.000000 45 H 11.556140 9.167799 2.260221 10.223787 0.000000 46 H 8.356584 8.027245 4.769054 7.688112 4.279919 47 H 13.081586 11.124404 4.703251 11.485160 2.451354 48 H 10.378823 10.227807 6.322894 9.316728 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460581350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062262124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2691 1942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000003445 -0.000002072 2 9 0.000000217 -0.000003818 -0.000001337 3 9 0.000000386 -0.000000418 -0.000001596 4 8 -0.000000038 0.000001489 0.000000521 5 7 -0.000001123 -0.000001988 0.000003211 6 7 0.000000269 0.000000238 -0.000001250 7 7 -0.000000777 -0.000000258 0.000003758 8 7 -0.000001279 -0.000002833 0.000005063 9 7 -0.000000268 0.000005669 0.000001795 10 6 0.000000035 -0.000000391 -0.000000200 11 6 0.000000500 -0.000000754 -0.000002143 12 6 -0.000000361 -0.000002041 0.000001212 13 6 0.000000128 -0.000000403 -0.000000472 14 6 0.000000915 0.000001068 -0.000003432 15 6 0.000000499 -0.000001047 -0.000001825 16 6 0.000000129 -0.000002070 -0.000001199 17 6 0.000000158 0.000001325 -0.000000396 18 6 0.000000169 -0.000000571 -0.000001113 19 6 0.000000295 -0.000002147 -0.000001536 20 6 0.000000156 0.000001328 -0.000000722 21 6 -0.000001013 -0.000003146 0.000003353 22 6 0.000000241 -0.000002599 -0.000001335 23 6 0.000000358 -0.000000419 -0.000001122 24 6 0.000000174 0.000000742 -0.000000502 25 6 -0.000001463 -0.000000499 0.000005150 26 6 0.000000237 0.000000116 -0.000000346 27 6 0.000000137 0.000002735 -0.000000063 28 6 0.000000002 0.000001384 -0.000000000 29 6 0.000000171 0.000003985 0.000000758 30 6 -0.000000020 0.000003326 0.000000655 31 6 -0.000000381 0.000004531 0.000001388 32 1 0.000000643 -0.000002036 -0.000002768 33 1 -0.000000456 -0.000001718 0.000001711 34 1 -0.000000285 -0.000003452 0.000000600 35 1 0.000000806 0.000002361 -0.000002805 36 1 0.000000992 0.000001359 -0.000003697 37 1 0.000001257 0.000000765 -0.000004828 38 1 -0.000000433 0.000001516 0.000001889 39 1 0.000000100 0.000002673 0.000000040 40 1 0.000000395 -0.000003506 -0.000001923 41 1 0.000000236 0.000002683 -0.000000539 42 1 -0.000000858 -0.000004652 0.000002690 43 1 0.000000248 -0.000003511 -0.000001357 44 1 -0.000001571 0.000000357 0.000006214 45 1 0.000000135 -0.000001430 -0.000000757 46 1 0.000000099 0.000003206 0.000000004 47 1 -0.000000072 0.000000822 0.000000252 48 1 -0.000000088 0.000005474 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000047 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 6.37D-11 DEPred=-1.95D-12 R=-3.26D+01 Trust test=-3.26D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.06615813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55092 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 -0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24178 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12836 0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 0.00000 0.00000 -0.00001 -0.00001 1.85358 D64 -1.27819 -0.00000 0.00000 -0.00001 -0.00001 -1.27820 D65 -2.27090 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D66 0.88051 -0.00000 0.00000 -0.00001 -0.00001 0.88050 D67 -0.17796 -0.00000 0.00000 -0.00001 -0.00001 -0.17797 D68 2.97345 -0.00000 0.00000 -0.00001 -0.00001 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00000 -0.00000 -0.00000 -3.03720 D90 0.10459 0.00000 0.00000 -0.00000 -0.00000 0.10459 D91 0.10995 -0.00000 0.00000 -0.00000 -0.00000 0.10995 D92 -3.03144 -0.00000 0.00000 -0.00000 -0.00000 -3.03144 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.232412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735931 -1.589694 2.604821 2 9 0 -3.553222 -0.922609 1.742774 3 9 0 -6.929458 -0.949159 -1.488847 4 8 0 -0.781923 0.296204 -1.225471 5 7 0 -2.162991 1.985911 0.796624 6 7 0 1.557656 -1.052108 0.242963 7 7 0 -1.952329 2.722418 -0.314848 8 7 0 -3.770051 3.465068 0.788686 9 7 0 8.637581 0.813632 -1.740369 10 6 0 -1.499932 -0.193377 -0.121929 11 6 0 -0.867503 -1.557376 0.270766 12 6 0 -1.362029 0.809638 1.042981 13 6 0 -2.968105 -0.399158 -0.485152 14 6 0 -0.773069 -2.484121 -0.937957 15 6 0 0.486268 -1.378391 0.890781 16 6 0 -3.928672 -0.756622 0.453155 17 6 0 -3.409636 -0.235957 -1.795242 18 6 0 2.649086 -0.943719 1.072458 19 6 0 -5.261911 -0.947355 0.151689 20 6 0 -4.738692 -0.418083 -2.151166 21 6 0 -3.256450 2.432391 1.429548 22 6 0 2.388549 -1.197864 2.391559 23 6 0 -5.642518 -0.770709 -1.166609 24 6 0 3.943402 -0.573155 0.490914 25 6 0 -2.940993 3.596739 -0.270589 26 6 0 5.117475 -0.564170 1.250498 27 6 0 4.009630 -0.218148 -0.859933 28 6 0 6.324772 -0.207198 0.682291 29 6 0 5.212711 0.139625 -1.438570 30 6 0 6.379314 0.147833 -0.669349 31 6 0 7.625317 0.515377 -1.260780 32 1 0 -1.527369 -1.994829 1.021251 33 1 0 -0.315951 1.101878 1.117565 34 1 0 -1.683453 0.381056 1.987356 35 1 0 -0.090130 -2.060846 -1.669903 36 1 0 -1.751055 -2.613690 -1.398585 37 1 0 -0.399875 -3.460421 -0.633899 38 1 0 -1.005500 1.237578 -1.313743 39 1 0 -2.679797 0.034355 -2.543589 40 1 0 -5.973247 -1.219465 0.915787 41 1 0 -5.075219 -0.290658 -3.169009 42 1 0 -3.627250 1.983636 2.335882 43 1 0 3.062517 -1.175356 3.230307 44 1 0 -3.059342 4.354112 -1.026989 45 1 0 5.093022 -0.845550 2.293891 46 1 0 3.100980 -0.226768 -1.443298 47 1 0 7.228194 -0.204175 1.274671 48 1 0 5.256865 0.414097 -2.482614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425489 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531184 4.239820 6.277936 0.000000 5 N 4.945530 3.359677 6.046257 2.975117 0.000000 6 N 2.557852 5.327971 8.662613 3.073739 4.835215 7 N 5.860505 4.481394 6.295281 2.843518 1.349886 8 N 7.010908 4.495443 5.886799 4.798691 2.184173 9 N 9.332349 12.796972 15.668548 9.447746 11.156295 10 C 3.792618 2.867908 5.649727 1.404646 2.456151 11 C 2.831935 3.127749 6.341408 2.383655 3.809159 12 C 3.549306 2.879534 6.363944 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824838 14 C 3.953272 4.165799 6.368729 2.795166 4.992178 15 C 1.744968 4.153445 7.799992 2.981795 4.283219 16 C 5.204055 1.353378 3.579548 3.718636 3.279800 17 C 6.195069 3.606892 3.604398 2.740932 3.634363 18 C 2.534874 6.238461 9.915080 4.311578 5.640469 19 C 6.511879 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593788 21 C 5.787706 3.382633 5.782983 4.211377 1.339997 22 C 1.711771 5.983421 10.096765 5.036570 5.778992 23 C 7.455134 3.585072 1.338617 4.976661 4.853900 24 C 3.973641 7.608458 11.058024 5.102005 6.627994 25 C 6.977595 4.985274 6.169051 4.057944 2.083026 26 C 4.699343 8.692054 12.360454 6.455507 7.727490 27 C 4.960117 8.029139 10.981509 4.832924 6.760421 28 C 6.069808 9.960482 13.451355 7.375506 8.767264 29 C 6.275437 9.385673 12.190990 6.000463 7.925013 30 C 6.751812 10.277132 13.379027 7.184330 8.859942 31 C 8.175441 11.663999 14.630049 8.410170 10.109715 32 H 2.791837 2.402983 6.047857 3.294280 4.037420 33 H 3.250068 3.869025 7.398554 2.521122 2.072697 34 H 3.180965 2.292465 6.432264 3.337995 2.055081 35 H 4.379227 4.993491 6.931453 2.496355 5.172692 36 H 4.822959 3.996961 5.440098 3.071917 5.113214 37 H 3.908834 4.693896 7.047896 3.822061 5.900636 38 H 5.136263 4.527648 6.317100 0.971578 2.520602 39 H 6.388338 4.477896 4.487694 2.325495 3.902907 40 H 6.928418 2.574598 2.601859 5.816535 4.980631 41 H 8.294219 5.180873 2.587424 4.749120 5.421262 42 H 5.646092 2.967072 5.842466 4.860714 2.124470 43 H 2.444568 6.785620 11.052653 6.066232 6.574371 44 H 7.932400 5.979907 6.581473 4.657536 3.120479 45 H 4.431103 8.664133 12.603962 6.942945 7.931500 46 H 4.882448 7.410374 10.056520 3.924014 6.133725 47 H 6.770410 10.815461 14.444070 8.406133 9.655017 48 H 7.094789 9.861963 12.302541 6.169382 8.263066 6 7 8 9 10 6 N 0.000000 7 N 5.184418 0.000000 8 N 7.006222 2.252428 0.000000 9 N 7.585508 10.854574 12.937371 0.000000 10 C 3.196781 2.956982 4.400782 10.315163 0.000000 11 C 2.477391 4.453810 5.823913 10.000649 1.553921 12 C 3.553968 2.418860 3.593681 10.379752 1.543397 13 C 4.630227 3.287102 4.147050 11.736200 1.526371 14 C 2.979516 5.374660 6.881573 10.003969 2.538059 15 C 1.293832 4.921071 6.448704 8.841483 2.524844 16 C 5.498298 4.074246 4.237972 12.852547 2.558660 17 C 5.430872 3.614871 4.528154 12.092977 2.539441 18 C 1.375147 6.044683 7.792512 6.845608 4.382228 19 C 6.820982 4.963691 4.701159 14.137781 3.846536 20 C 6.765932 4.582426 4.965869 13.439142 3.828558 21 C 6.060143 2.197218 1.319436 12.415181 3.519530 22 C 2.308266 6.444880 7.889265 7.756890 4.737816 23 C 7.342246 5.152177 5.027039 14.379171 4.311112 24 C 2.445947 6.802183 8.711674 5.379324 5.490873 25 C 6.489480 1.320550 1.351569 11.998721 4.057553 26 C 3.731692 7.951988 9.769143 4.820245 6.768392 27 C 2.814968 6.670007 8.763987 4.822621 5.558825 28 C 4.861304 8.836704 10.742547 3.501494 7.865936 29 C 4.196094 7.698790 9.834086 3.503585 6.848650 30 C 5.051788 8.727567 10.776805 2.586531 7.905606 31 C 6.444747 9.874063 11.948029 1.159155 9.223312 32 H 3.318409 4.921196 5.907130 10.901386 2.133739 33 H 2.985797 2.712138 4.198052 9.403011 2.148451 34 H 3.949893 3.294604 3.911755 10.982113 2.193795 35 H 2.718788 5.308821 7.079704 9.189153 2.805567 36 H 4.010086 5.448765 6.768441 10.944730 2.747877 37 H 3.225025 6.382743 7.832256 10.058201 3.485085 38 H 3.773031 2.024605 4.126095 9.661819 1.926789 39 H 5.186645 3.566816 4.905354 11.372576 2.703402 40 H 7.562751 5.763739 5.178328 14.988827 4.705343 41 H 7.497759 5.193968 5.610017 13.831174 4.698599 42 H 6.362334 3.221417 2.146823 12.977319 3.912250 43 H 3.347241 7.273889 8.612725 7.729491 5.746104 44 H 7.221957 2.096436 2.142938 12.241810 4.891886 45 H 4.092406 8.317024 9.970012 5.620680 7.051848 46 H 2.430331 5.958777 8.113105 5.641333 4.787016 47 H 5.825669 9.765937 11.604350 3.480340 8.839163 48 H 4.823140 7.874010 10.074475 3.484221 7.183047 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061092 0.000000 15 C 1.499717 2.868248 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857106 4.479934 17 C 3.532276 3.652599 1.392093 3.569407 4.868054 18 C 3.658645 4.377691 5.854531 4.257435 2.213533 19 C 4.438144 4.369269 2.442874 4.868129 5.811507 20 C 4.706362 4.807465 2.431242 4.633201 6.121751 21 C 4.792502 2.524201 3.430289 5.995361 5.368451 22 C 3.902421 4.462686 6.132466 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167165 6.493393 24 C 4.915482 5.510398 6.982256 5.285694 3.572124 25 C 5.581874 3.462155 4.001745 6.490157 6.151977 26 C 6.145429 6.626794 8.271416 6.570697 4.715976 27 C 5.182513 5.790695 6.990136 5.292913 4.101858 28 C 7.329472 7.762150 9.367888 7.628167 5.958464 29 C 6.539927 7.059335 8.253789 6.554710 5.483567 30 C 7.503860 7.956033 9.365221 7.626003 6.284215 31 C 8.875243 9.282580 10.661077 8.923794 7.692957 32 H 1.090878 2.809421 2.625097 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158547 2.616624 34 H 2.714769 1.085744 2.893503 4.194698 3.000970 35 H 2.150346 4.149355 3.528113 1.086882 2.712026 36 H 2.164070 4.222767 2.686954 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728506 38 H 3.215818 2.421652 2.686501 3.747838 3.732104 39 H 3.706564 3.898854 2.123257 3.543500 4.880033 40 H 5.157408 5.039521 3.415613 5.663706 6.461519 41 H 5.580457 5.721826 3.413911 5.319527 6.971026 42 H 4.941626 2.860260 3.751054 6.230989 5.505686 43 H 4.934560 5.319888 7.125694 5.813692 3.485923 44 H 6.436926 4.441727 4.784923 7.210853 7.007909 45 H 6.334634 6.780274 8.538390 6.894982 4.845081 46 H 4.522985 5.212885 6.146670 4.512125 3.689292 47 H 8.269178 8.652944 10.348890 8.608955 6.854176 48 H 6.998264 7.509729 8.503021 6.866276 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609496 6.740381 0.000000 19 C 1.380141 2.779848 7.964402 0.000000 20 C 2.748313 1.387891 8.077580 2.420130 0.000000 21 C 3.402209 4.188415 6.811827 4.132491 4.810795 22 C 6.622642 7.216198 1.368392 7.975545 8.487754 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874301 7.707618 1.466548 9.219159 9.076529 25 C 4.522286 4.151356 7.325879 5.119939 4.784045 26 C 9.083258 9.060678 2.503738 10.444419 10.427688 27 C 8.064166 7.478009 2.472178 9.355030 8.845359 28 C 10.270710 10.044784 3.769000 11.622418 11.422485 29 C 9.377993 8.637889 3.748475 10.650265 9.992459 30 C 10.408296 9.860956 4.259105 11.721419 11.230587 31 C 11.749477 11.073407 5.686460 13.046659 12.431124 32 H 2.760822 3.816961 4.306998 3.974939 4.781521 33 H 4.116699 4.454788 3.602491 5.440110 5.705744 34 H 2.947726 4.203387 4.622008 4.235530 5.205811 35 H 4.576328 3.790125 4.033835 5.595121 4.953727 36 H 3.408761 2.926062 5.315647 4.184033 3.783257 37 H 4.576529 4.561200 4.305996 5.529200 5.512100 38 H 3.955212 2.860598 4.879345 5.003845 4.168838 39 H 3.341528 1.079702 6.513787 3.859481 2.144235 40 H 2.146751 3.858636 8.628164 1.078836 3.401843 41 H 3.827762 2.159721 8.836369 3.390153 1.079580 42 H 3.338342 4.694692 7.039747 4.004188 5.209333 43 H 7.534231 8.247871 2.209275 8.878400 9.507501 44 H 5.391304 4.667082 8.066030 5.860559 5.182454 45 H 9.207995 9.454512 2.733927 10.574688 10.798326 46 H 7.300224 6.520127 2.654666 8.544073 7.873889 47 H 11.200703 11.071983 4.642849 12.562490 12.449437 48 H 9.714083 8.717986 4.613319 10.928759 10.035613 21 22 23 24 25 21 C 0.000000 22 C 6.780135 0.000000 23 C 4.763738 8.794376 0.000000 24 C 7.858257 2.533827 9.730173 0.000000 25 C 2.084631 7.647174 5.213031 8.084725 0.000000 26 C 8.895733 3.025000 11.030073 1.398391 9.195965 27 C 8.066163 3.762970 9.672814 1.398286 7.950587 28 C 9.966225 4.404187 12.122376 2.416914 10.061427 29 C 9.230902 4.943141 10.896727 2.417045 8.933011 30 C 10.122871 5.206367 12.067121 2.792795 9.945958 31 C 11.372144 6.610485 13.330353 4.220170 11.050890 32 H 4.770398 4.224608 4.818677 5.677301 5.910399 33 H 3.242550 3.771763 6.090677 4.619579 3.878421 34 H 2.644512 4.386066 5.191171 5.900114 4.125571 35 H 6.310416 4.835707 5.722479 4.811625 6.487971 36 H 5.977247 5.788444 4.312061 6.337257 6.423220 37 H 6.866081 4.695516 5.916387 5.335312 7.509513 38 H 3.744329 5.583924 5.055374 5.570204 3.224894 39 H 4.676421 7.180681 3.364805 7.310543 4.233832 40 H 4.580501 8.491055 2.155722 9.946766 5.813594 41 H 5.645320 9.351512 2.135856 9.737061 5.297888 42 H 1.077179 6.805504 4.890313 8.200966 3.141137 43 H 7.495860 1.076215 9.760853 2.939877 8.430379 44 H 3.125130 8.496495 5.740739 8.695999 1.076922 45 H 9.011419 2.729072 11.279737 2.155586 9.531835 46 H 7.466009 4.019541 8.764769 2.137951 7.245680 47 H 10.812180 5.065276 13.112438 3.397100 10.965726 48 H 9.584104 5.880750 11.042290 3.397311 9.067918 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711055 2.447255 2.448156 1.427376 32 H 6.800978 6.111776 8.060189 7.485672 8.364495 33 H 5.684673 4.935951 6.782503 6.166511 6.994986 34 H 6.905725 6.393535 8.135165 7.704046 8.492390 35 H 6.155318 4.567233 7.079534 5.745930 6.908913 36 H 7.641655 6.262129 8.679875 7.488416 8.617465 37 H 6.510021 5.477878 7.585294 6.716319 7.679723 38 H 6.878405 5.241813 7.733331 6.315633 7.492547 39 H 8.691996 6.902673 9.568015 7.970184 9.251656 40 H 11.115105 10.188898 12.341818 11.511549 12.528684 41 H 11.112960 9.373984 12.033257 10.441315 11.732302 42 H 9.172764 8.566388 10.323607 9.787326 10.608153 43 H 2.918227 4.306197 4.251121 5.305744 5.287655 44 H 9.810035 8.420441 10.573021 9.292909 10.339676 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310490 3.326620 0.000000 34 H 9.860103 2.569543 1.773748 0.000000 35 H 8.144473 3.051610 4.221824 4.677297 0.000000 36 H 9.885667 2.507715 4.711261 4.520804 1.771418 37 H 8.977953 2.481678 4.887662 4.824469 1.768631 38 H 8.661142 4.021567 2.530840 3.477141 3.441563 39 H 10.395786 4.260723 4.486805 4.652136 3.443773 40 H 13.880492 4.514215 6.118361 4.702368 6.481109 41 H 12.868359 5.748888 6.554732 6.208331 5.498363 42 H 11.904286 4.686783 3.636825 2.543242 6.701892 43 H 6.621751 5.159314 4.589501 5.146997 5.893669 44 H 11.355724 6.844799 4.764697 5.173444 7.097975 45 H 4.571687 6.838862 5.867981 6.893413 6.637294 46 H 4.588433 5.533684 4.471995 5.918584 3.687597 47 H 2.665327 8.940389 7.657975 8.959234 8.104049 48 H 2.666965 8.006612 6.670128 8.255286 5.947790 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923687 4.785412 0.000000 39 H 3.030798 4.588946 2.400737 0.000000 40 H 5.012692 6.203700 5.973808 4.938234 0.000000 41 H 4.425036 6.191367 4.726535 2.496964 4.284237 42 H 6.213031 6.990944 4.555210 5.339157 4.216661 43 H 6.831247 5.669371 6.558918 8.232585 9.327593 44 H 7.099293 8.264031 3.743431 4.593955 6.582551 45 H 7.975092 6.751401 7.385555 9.197400 11.158015 46 H 5.407554 4.834006 4.361682 5.890349 9.428272 47 H 9.673623 8.510770 8.750558 10.620937 13.245289 48 H 7.710614 7.101291 6.423519 7.945976 11.846226 41 42 43 44 45 41 H 0.000000 42 H 6.129669 0.000000 43 H 10.390221 7.451994 0.000000 44 H 5.497809 4.153381 9.283143 0.000000 45 H 11.556137 9.167835 2.260221 10.223784 0.000000 46 H 8.356578 8.027276 4.769055 7.688130 4.279919 47 H 13.081581 11.124449 4.703252 11.485165 2.451354 48 H 10.378814 10.227847 6.322895 9.316751 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892395 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2456775637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2058456349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3099 2861. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003498 -0.000002172 2 9 0.000000201 -0.000003791 -0.000001358 3 9 0.000000398 -0.000000410 -0.000001535 4 8 -0.000000119 0.000001444 0.000000558 5 7 -0.000000296 -0.000001920 0.000002520 6 7 0.000000490 0.000000227 -0.000001297 7 7 -0.000001376 -0.000000253 0.000004142 8 7 -0.000001435 -0.000002020 0.000004717 9 7 -0.000000151 0.000005700 0.000001727 10 6 0.000000049 -0.000000397 -0.000000241 11 6 0.000000515 -0.000000634 -0.000002128 12 6 -0.000000410 -0.000001938 0.000001320 13 6 0.000000173 -0.000000362 -0.000000756 14 6 0.000000941 0.000001041 -0.000003445 15 6 0.000000256 -0.000001205 -0.000001676 16 6 0.000000314 -0.000002152 -0.000001024 17 6 0.000000118 0.000001301 -0.000000335 18 6 0.000000374 -0.000000566 -0.000000973 19 6 0.000000313 -0.000002159 -0.000001379 20 6 0.000000330 0.000001355 -0.000000654 21 6 -0.000001020 -0.000003358 0.000003555 22 6 0.000000344 -0.000002491 -0.000001600 23 6 0.000000215 -0.000000363 -0.000001519 24 6 0.000000117 0.000000746 -0.000000380 25 6 -0.000001252 -0.000000962 0.000005178 26 6 -0.000000079 0.000000036 -0.000000423 27 6 0.000000010 0.000002674 0.000000197 28 6 0.000000005 0.000001290 0.000000413 29 6 -0.000000226 0.000003978 0.000000491 30 6 -0.000000053 0.000003296 0.000000742 31 6 -0.000000026 0.000004651 0.000001260 32 1 0.000000620 -0.000001999 -0.000002808 33 1 -0.000000589 -0.000001712 0.000001719 34 1 -0.000000292 -0.000003522 0.000000651 35 1 0.000000820 0.000002367 -0.000002820 36 1 0.000001004 0.000001369 -0.000003670 37 1 0.000001274 0.000000756 -0.000004823 38 1 -0.000000432 0.000001492 0.000001853 39 1 0.000000040 0.000002627 0.000000104 40 1 0.000000291 -0.000003518 -0.000001880 41 1 0.000000245 0.000002663 -0.000000506 42 1 -0.000000960 -0.000004747 0.000003018 43 1 0.000000186 -0.000003491 -0.000001397 44 1 -0.000001593 0.000000303 0.000006275 45 1 0.000000159 -0.000001413 -0.000000844 46 1 0.000000141 0.000003216 -0.000000008 47 1 0.000000005 0.000000832 0.000000237 48 1 -0.000000037 0.000005516 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000070 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.23D-11 DEPred=-5.23D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.18406936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55092 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02551 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00003 0.00003 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00003 0.00003 1.96350 D14 -2.24634 0.00000 0.00000 0.00003 0.00003 -2.24631 D15 -0.17692 0.00000 0.00000 0.00003 0.00003 -0.17689 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12827 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00002 0.00002 -0.90841 D31 1.24178 0.00000 0.00000 0.00002 0.00002 1.24179 D32 -2.99094 0.00000 0.00000 0.00002 0.00002 -2.99093 D33 -2.96976 0.00000 0.00000 0.00002 0.00002 -2.96975 D34 -0.81956 0.00000 0.00000 0.00002 0.00002 -0.81954 D35 1.23091 0.00000 0.00000 0.00002 0.00002 1.23092 D36 1.18633 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 0.00000 0.00000 0.00002 0.00002 -2.94664 D38 -0.89619 -0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00000 0.00002 0.00002 1.85360 D64 -1.27820 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88050 0.00000 0.00000 0.00003 0.00003 0.88053 D67 -0.17797 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97344 0.00000 0.00000 0.00003 0.00003 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03720 0.00000 0.00000 0.00002 0.00002 -3.03718 D90 0.10459 0.00000 0.00000 0.00003 0.00003 0.10461 D91 0.10995 0.00000 0.00000 0.00003 0.00003 0.10998 D92 -3.03144 0.00000 0.00000 0.00003 0.00003 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.532119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589750 2.604811 2 9 0 -3.553207 -0.922569 1.742786 3 9 0 -6.929476 -0.949130 -1.488801 4 8 0 -0.781925 0.296163 -1.225505 5 7 0 -2.162951 1.985909 0.796592 6 7 0 1.557647 -1.052123 0.242961 7 7 0 -1.952320 2.722387 -0.314905 8 7 0 -3.769985 3.465096 0.788683 9 7 0 8.637555 0.813726 -1.740328 10 6 0 -1.499927 -0.193396 -0.121949 11 6 0 -0.867511 -1.557398 0.270756 12 6 0 -1.361998 0.809631 1.042949 13 6 0 -2.968106 -0.399164 -0.485154 14 6 0 -0.773082 -2.484152 -0.937960 15 6 0 0.486260 -1.378422 0.890774 16 6 0 -3.928668 -0.756599 0.453169 17 6 0 -3.409647 -0.235984 -1.795244 18 6 0 2.649076 -0.943742 1.072458 19 6 0 -5.261913 -0.947319 0.151719 20 6 0 -4.738708 -0.418099 -2.151151 21 6 0 -3.256379 2.432423 1.429548 22 6 0 2.388540 -1.197909 2.391555 23 6 0 -5.642530 -0.770693 -1.166579 24 6 0 3.943388 -0.573157 0.490922 25 6 0 -2.940966 3.596727 -0.270628 26 6 0 5.117466 -0.564205 1.250500 27 6 0 4.009609 -0.218094 -0.859910 28 6 0 6.324760 -0.207209 0.682301 29 6 0 5.212686 0.139703 -1.438539 30 6 0 6.379294 0.147880 -0.669324 31 6 0 7.625294 0.515450 -1.260746 32 1 0 -1.527384 -1.994839 1.021242 33 1 0 -0.315915 1.101860 1.117513 34 1 0 -1.683412 0.381061 1.987333 35 1 0 -0.090134 -2.060890 -1.669905 36 1 0 -1.751067 -2.613712 -1.398593 37 1 0 -0.399900 -3.460454 -0.633894 38 1 0 -1.005504 1.237535 -1.313794 39 1 0 -2.679812 0.034304 -2.543602 40 1 0 -5.973247 -1.219404 0.915828 41 1 0 -5.075244 -0.290690 -3.168994 42 1 0 -3.627151 1.983697 2.335907 43 1 0 3.062506 -1.175407 3.230305 44 1 0 -3.059330 4.354084 -1.027041 45 1 0 5.093018 -0.845632 2.293880 46 1 0 3.100955 -0.226690 -1.443270 47 1 0 7.228186 -0.204211 1.274676 48 1 0 5.256835 0.414220 -2.482572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425477 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945550 3.359663 6.046257 2.975122 0.000000 6 N 2.557851 5.327953 8.662613 3.073738 4.835183 7 N 5.860539 4.481366 6.295248 2.843515 1.349886 8 N 7.010920 4.495432 5.886825 4.798708 2.184174 9 N 9.332348 12.796933 15.668548 9.447725 11.156205 10 C 3.792631 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809159 12 C 3.549326 2.879529 6.363946 2.397085 1.444246 13 C 4.968420 2.362205 4.123375 2.410599 2.824840 14 C 3.953261 4.165818 6.368745 2.795160 4.992180 15 C 1.744967 4.153435 7.799988 2.981806 4.283213 16 C 5.204047 1.353377 3.579548 3.718635 3.279794 17 C 6.195071 3.606891 3.604398 2.740932 3.634373 18 C 2.534874 6.238437 9.915076 4.311585 5.640440 19 C 6.511867 2.334905 2.339246 4.849051 4.315467 20 C 7.345987 4.101543 2.349503 4.125910 4.593797 21 C 5.787710 3.382631 5.783018 4.211393 1.339997 22 C 1.711771 5.983400 10.096755 5.036588 5.778986 23 C 7.455126 3.585073 1.338617 4.976660 4.853902 24 C 3.973641 7.608429 11.058022 5.102002 6.627943 25 C 6.977621 4.985249 6.169033 4.057951 2.083026 26 C 4.699343 8.692028 12.360451 6.455513 7.727457 27 C 4.960116 8.029103 10.981507 4.832899 6.760334 28 C 6.069808 9.960452 13.451353 7.375505 8.767215 29 C 6.275436 9.385635 12.190988 6.000435 7.924917 30 C 6.751811 10.277096 13.379026 7.184314 8.859865 31 C 8.175440 11.663961 14.630049 8.410152 10.109630 32 H 2.791835 2.402988 6.047845 3.294279 4.037421 33 H 3.250104 3.869022 7.398555 2.521120 2.072698 34 H 3.180967 2.292463 6.432270 3.337995 2.055081 35 H 4.379217 4.993507 6.931480 2.496351 5.172694 36 H 4.822951 3.996991 5.440119 3.071901 5.113218 37 H 3.908815 4.693913 7.047906 3.822057 5.900636 38 H 5.136299 4.527640 6.317086 0.971578 2.520610 39 H 6.388345 4.477896 4.487694 2.325495 3.902922 40 H 6.928403 2.574600 2.601857 5.816535 4.980622 41 H 8.294216 5.180873 2.587425 4.749119 5.421274 42 H 5.646082 2.967092 5.842534 4.860734 2.124471 43 H 2.444568 6.785595 11.052641 6.066251 6.574366 44 H 7.932430 5.979876 6.581438 4.657540 3.120478 45 H 4.431103 8.664112 12.603958 6.942962 7.931494 46 H 4.882445 7.410336 10.056517 3.923971 6.133619 47 H 6.770411 10.815434 14.444068 8.406138 9.654980 48 H 7.094787 9.861922 12.302540 6.169341 8.262951 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006194 2.252428 0.000000 9 N 7.585508 10.854505 12.937261 0.000000 10 C 3.196769 2.956972 4.400793 10.315134 0.000000 11 C 2.477391 4.453804 5.823920 10.000649 1.553920 12 C 3.553932 2.418860 3.593682 10.379678 1.543397 13 C 4.630221 3.287080 4.147069 11.736181 1.526371 14 C 2.979526 5.374650 6.881590 10.003993 2.538059 15 C 1.293832 4.921074 6.448699 8.841483 2.524844 16 C 5.498288 4.074216 4.237979 12.852522 2.558660 17 C 5.430872 3.614854 4.528191 12.092973 2.539440 18 C 1.375147 6.044677 7.792479 6.845608 4.382220 19 C 6.820976 4.963657 4.701168 14.137763 3.846535 20 C 6.765933 4.582403 4.965909 13.439144 3.828558 21 C 6.060107 2.197217 1.319437 12.415070 3.519544 22 C 2.308266 6.444898 7.889249 7.756889 4.737819 23 C 7.342245 5.152146 5.027065 14.379166 4.311112 24 C 2.445947 6.802157 8.711618 5.379324 5.490857 25 C 6.489461 1.320550 1.351569 11.998636 4.057552 26 C 3.731690 7.951985 9.769101 4.820246 6.768383 27 C 2.814968 6.669936 8.763893 4.822622 5.558793 28 C 4.861303 8.836685 10.742487 3.501494 7.865923 29 C 4.196094 7.698709 9.833979 3.503585 6.848616 30 C 5.051787 8.727513 10.776714 2.586531 7.905581 31 C 6.444747 9.874000 11.947927 1.159155 9.223285 32 H 3.318411 4.921187 5.907135 10.901389 2.133738 33 H 2.985753 2.712149 4.198049 9.402920 2.148450 34 H 3.949850 3.294604 3.911754 10.982031 2.193796 35 H 2.718796 5.308814 7.079724 9.189175 2.805569 36 H 4.010093 5.448747 6.768465 10.944752 2.747876 37 H 3.225046 6.382734 7.832270 10.058251 3.485085 38 H 3.773031 2.024605 4.126111 9.661787 1.926788 39 H 5.186648 3.566809 4.905399 11.372579 2.703401 40 H 7.562744 5.763703 5.178327 14.988806 4.705344 41 H 7.497763 5.193949 5.610065 13.831185 4.698599 42 H 6.362292 3.221417 2.146823 12.977193 3.912272 43 H 3.347241 7.273912 8.612707 7.729489 5.746108 44 H 7.221943 2.096436 2.142938 12.241733 4.891881 45 H 4.092403 8.317050 9.969996 5.620680 7.051849 46 H 2.430332 5.958679 8.112997 5.641334 4.786973 47 H 5.825668 9.765932 11.604300 3.480340 8.839154 48 H 4.823141 7.873902 10.074346 3.484222 7.183006 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480494 0.000000 16 C 3.169422 3.064101 1.389564 3.857124 4.479928 17 C 3.532272 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377659 5.854524 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868148 5.811502 20 C 4.706358 4.807470 2.431242 4.633207 6.121751 21 C 4.792510 2.524201 3.430317 5.995379 5.368441 22 C 3.902421 4.462677 6.132463 4.768222 2.429731 23 C 5.048331 5.069753 2.784766 5.167179 6.493390 24 C 4.915482 5.510350 6.982246 5.285707 3.572124 25 C 5.581873 3.462156 4.001738 6.490158 6.151978 26 C 6.145428 6.626761 8.271409 6.570701 4.715975 27 C 5.182513 5.790617 6.990116 5.292942 4.101858 28 C 7.329471 7.762105 9.367879 7.628176 5.958463 29 C 6.539927 7.059253 8.253768 6.554740 5.483567 30 C 7.503859 7.955966 9.365205 7.626023 6.284214 31 C 8.875243 9.282508 10.661059 8.923817 7.692957 32 H 1.090878 2.809426 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714765 1.085744 2.893507 4.194698 3.000949 35 H 2.150346 4.149350 3.528129 1.086882 2.712024 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728507 38 H 3.215819 2.421657 2.686492 3.747830 3.732119 39 H 3.706557 3.898861 2.123256 3.543491 4.880036 40 H 5.157411 5.039520 3.415613 5.663730 6.461513 41 H 5.580452 5.721831 3.413911 5.319529 6.971026 42 H 4.941640 2.860261 3.751100 6.231019 5.505670 43 H 4.934560 5.319882 7.125691 5.813689 3.485923 44 H 6.436922 4.441727 4.784907 7.210849 7.007913 45 H 6.334631 6.780263 8.538389 6.894974 4.845079 46 H 4.522985 5.212791 6.146644 4.512165 3.689292 47 H 8.269177 8.652909 10.348883 8.608959 6.854175 48 H 6.998265 7.509634 8.502995 6.866315 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402227 4.188456 6.811783 4.132514 4.810840 22 C 6.622629 7.216201 1.368392 7.975531 8.487753 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874284 7.707618 1.466548 9.219145 9.076530 25 C 4.522265 4.151360 7.325865 5.119915 4.784044 26 C 9.083243 9.060681 2.503737 10.444406 10.427692 27 C 8.064143 7.478002 2.472177 9.355014 8.845358 28 C 10.270692 10.044786 3.769000 11.622404 11.422489 29 C 9.377968 8.637882 3.748474 10.650248 9.992458 30 C 10.408273 9.860954 4.259105 11.721403 11.230588 31 C 11.749453 11.073403 5.686460 13.046642 12.431126 32 H 2.760817 3.816946 4.306999 3.974931 4.781506 33 H 4.116698 4.454790 3.602456 5.440109 5.705746 34 H 2.947729 4.203394 4.621963 4.235534 5.205818 35 H 4.576349 3.790140 4.033838 5.595146 4.953747 36 H 3.408788 2.926057 5.315651 4.184062 3.783261 37 H 4.576543 4.561197 4.306011 5.529214 5.512101 38 H 3.955202 2.860587 4.879357 5.003832 4.168826 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858635 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338388 4.694752 7.039689 4.004244 5.209402 43 H 7.534216 8.247874 2.209275 8.878383 9.507499 44 H 5.391275 4.667074 8.066025 5.860522 5.182438 45 H 9.207984 9.454519 2.733926 10.574678 10.798330 46 H 7.300197 6.520115 2.654665 8.544054 7.873884 47 H 11.200688 11.071987 4.642849 12.562477 12.449442 48 H 9.714055 8.717975 4.613319 10.928740 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780109 0.000000 23 C 4.763774 8.794369 0.000000 24 C 7.858192 2.533826 9.730168 0.000000 25 C 2.084630 7.647181 5.213016 8.084691 0.000000 26 C 8.895680 3.025000 11.030070 1.398391 9.195951 27 C 8.066067 3.762968 9.672807 1.398286 7.950509 28 C 9.966155 4.404187 12.122372 2.416914 10.061395 29 C 9.230793 4.943140 10.896720 2.417045 8.932921 30 C 10.122776 5.206366 12.067116 2.792794 9.945891 31 C 11.372039 6.610484 13.330348 4.220170 11.050812 32 H 4.770408 4.224608 4.818665 5.677303 5.910394 33 H 3.242544 3.771763 6.090678 4.619520 3.878426 34 H 2.644510 4.386038 5.191177 5.900056 4.125571 35 H 6.310434 4.835703 5.722504 4.811635 6.487977 36 H 5.977276 5.788442 4.312081 6.337267 6.423217 37 H 6.866095 4.695514 5.916396 5.335340 7.509513 38 H 3.744345 5.583953 5.055360 5.570201 3.224902 39 H 4.676465 7.180691 3.364805 7.310549 4.233848 40 H 4.580515 8.491037 2.155721 9.946750 5.813563 41 H 5.645369 9.351514 2.135856 9.737068 5.297893 42 H 1.077179 6.805457 4.890380 8.200887 3.141137 43 H 7.495831 1.076215 9.760842 2.939876 8.430390 44 H 3.125130 8.496512 5.740708 8.695975 1.076922 45 H 9.011390 2.729074 11.279734 2.155586 9.531850 46 H 7.465900 4.019538 8.764761 2.137951 7.245579 47 H 10.812119 5.065277 13.112436 3.397100 10.965707 48 H 9.583978 5.880748 11.042283 3.397311 9.067800 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111779 8.060190 7.485676 8.364497 33 H 5.684637 4.935852 6.782451 6.166408 6.994905 34 H 6.905678 6.393454 8.135108 7.703961 8.492315 35 H 6.155317 4.567261 7.079539 5.745959 6.908930 36 H 7.641657 6.262152 8.679882 7.488441 8.617482 37 H 6.510033 5.477933 7.585317 6.716376 7.679765 38 H 6.878418 5.241776 7.733333 6.315590 7.492525 39 H 8.692006 6.902671 9.568025 7.970182 9.251660 40 H 11.115089 10.188880 12.341801 11.511529 12.528664 41 H 11.112968 9.373989 12.033267 10.441322 11.732311 42 H 9.172691 8.566285 10.323518 9.787210 10.608043 43 H 2.918228 4.306194 4.251121 5.305741 5.287653 44 H 9.810034 8.420371 10.573003 9.292824 10.339620 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310403 3.326630 0.000000 34 H 9.860024 2.569548 1.773748 0.000000 35 H 8.144493 3.051610 4.221808 4.677291 0.000000 36 H 9.885687 2.507716 4.711255 4.520812 1.771418 37 H 8.978001 2.481677 4.887656 4.824466 1.768631 38 H 8.661114 4.021566 2.530849 3.477146 3.441559 39 H 10.395789 4.260708 4.486808 4.652142 3.443780 40 H 13.880472 4.514212 6.118361 4.702371 6.481137 41 H 12.868369 5.748870 6.554734 6.208339 5.498381 42 H 11.904167 4.686802 3.636812 2.543240 6.701918 43 H 6.621749 5.159314 4.589506 5.146971 5.893664 44 H 11.355656 6.844790 4.764704 5.173443 7.097978 45 H 4.571688 6.838860 5.867975 6.893385 6.637282 46 H 4.588435 5.533687 4.471874 5.918493 3.687641 47 H 2.665327 8.940390 7.657936 8.959185 8.104050 48 H 2.666965 8.006616 6.670008 8.255191 5.947829 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923667 4.785408 0.000000 39 H 3.030776 4.588934 2.400730 0.000000 40 H 5.012728 6.203720 5.973796 4.938234 0.000000 41 H 4.425031 6.191363 4.726523 2.496964 4.284237 42 H 6.213079 6.990969 4.555229 5.339213 4.216710 43 H 6.831244 5.669367 6.558950 8.232595 9.327571 44 H 7.099281 8.264027 3.743435 4.593962 6.582508 45 H 7.975084 6.751393 7.385585 9.197414 11.158000 46 H 5.407586 4.834077 4.361619 5.890341 9.428253 47 H 9.673626 8.510785 8.750569 10.620949 13.245271 48 H 7.710647 7.101363 6.423455 7.945969 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129741 0.000000 43 H 10.390222 7.451940 0.000000 44 H 5.497799 4.153381 9.283165 0.000000 45 H 11.556146 9.167782 2.260226 10.223813 0.000000 46 H 8.356580 8.027166 4.769050 7.688033 4.279918 47 H 13.081592 11.124365 4.703253 11.485162 2.451355 48 H 10.378821 10.227718 6.322891 9.316636 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469570706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071251483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1327 227. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003424 -0.000001966 2 9 0.000000205 -0.000003834 -0.000001276 3 9 0.000000229 -0.000000430 -0.000001669 4 8 -0.000000122 0.000001589 0.000000522 5 7 -0.000001190 -0.000001968 0.000002861 6 7 0.000000133 0.000000202 -0.000001155 7 7 -0.000000946 -0.000000188 0.000003843 8 7 -0.000001550 -0.000002803 0.000004829 9 7 -0.000000348 0.000005622 0.000001844 10 6 0.000000048 -0.000000313 -0.000000059 11 6 0.000000618 -0.000000819 -0.000002136 12 6 -0.000000391 -0.000002120 0.000001149 13 6 0.000000052 -0.000000454 -0.000000475 14 6 0.000000901 0.000001123 -0.000003426 15 6 0.000000509 -0.000000968 -0.000002008 16 6 0.000000334 -0.000001954 -0.000001310 17 6 0.000000115 0.000001348 -0.000000395 18 6 0.000000379 -0.000000517 -0.000001056 19 6 0.000000004 -0.000002186 -0.000001677 20 6 0.000000214 0.000001339 -0.000000748 21 6 -0.000000852 -0.000003158 0.000003587 22 6 0.000000182 -0.000002584 -0.000001420 23 6 0.000000621 -0.000000424 -0.000000885 24 6 0.000000054 0.000000704 -0.000000577 25 6 -0.000001018 -0.000000636 0.000005213 26 6 0.000000174 0.000000153 -0.000000431 27 6 0.000000135 0.000002666 0.000000134 28 6 -0.000000048 0.000001366 0.000000040 29 6 0.000000111 0.000003983 0.000000712 30 6 -0.000000117 0.000003276 0.000000776 31 6 -0.000000106 0.000004638 0.000001213 32 1 0.000000684 -0.000002084 -0.000002748 33 1 -0.000000427 -0.000001740 0.000001708 34 1 -0.000000275 -0.000003373 0.000000586 35 1 0.000000776 0.000002334 -0.000002780 36 1 0.000000966 0.000001339 -0.000003734 37 1 0.000001254 0.000000744 -0.000004838 38 1 -0.000000377 0.000001474 0.000001934 39 1 0.000000096 0.000002680 0.000000030 40 1 0.000000453 -0.000003512 -0.000001892 41 1 0.000000223 0.000002684 -0.000000533 42 1 -0.000000907 -0.000004708 0.000002761 43 1 0.000000233 -0.000003533 -0.000001345 44 1 -0.000001633 0.000000372 0.000006252 45 1 0.000000169 -0.000001424 -0.000000721 46 1 0.000000122 0.000003220 -0.000000037 47 1 -0.000000048 0.000000816 0.000000260 48 1 -0.000000070 0.000005481 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000061 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.27D-12 DEPred=-2.53D-11 R= 8.98D-02 Trust test= 8.98D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.97351386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01572 -0.00000 0.00000 -0.00003 -0.00003 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00003 -0.00003 1.05763 D12 3.12707 -0.00000 0.00000 -0.00003 -0.00003 3.12705 D13 1.96350 -0.00000 0.00000 -0.00003 -0.00003 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00003 -0.00003 -2.24634 D15 -0.17689 -0.00000 0.00000 -0.00003 -0.00003 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12827 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00002 -0.00002 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00002 -0.00002 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00002 -0.00002 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00001 -0.00001 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00002 -0.00002 1.85358 D64 -1.27817 -0.00000 0.00000 -0.00003 -0.00003 -1.27820 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00003 -0.00003 0.88050 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17797 D68 2.97347 -0.00000 0.00000 -0.00003 -0.00003 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 -0.00001 -0.00001 -3.03719 D90 0.10461 -0.00000 0.00000 -0.00002 -0.00002 0.10460 D91 0.10998 -0.00000 0.00000 -0.00002 -0.00002 0.10996 D92 -3.03141 -0.00000 0.00000 -0.00002 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.364085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589693 2.604823 2 9 0 -3.553221 -0.922608 1.742775 3 9 0 -6.929459 -0.949159 -1.488844 4 8 0 -0.781923 0.296202 -1.225471 5 7 0 -2.162989 1.985911 0.796620 6 7 0 1.557656 -1.052108 0.242964 7 7 0 -1.952327 2.722416 -0.314853 8 7 0 -3.770049 3.465069 0.788679 9 7 0 8.637580 0.813636 -1.740368 10 6 0 -1.499932 -0.193378 -0.121929 11 6 0 -0.867503 -1.557377 0.270767 12 6 0 -1.362029 0.809638 1.042980 13 6 0 -2.968105 -0.399159 -0.485151 14 6 0 -0.773070 -2.484123 -0.937955 15 6 0 0.486268 -1.378392 0.890782 16 6 0 -3.928671 -0.756622 0.453156 17 6 0 -3.409636 -0.235959 -1.795242 18 6 0 2.649086 -0.943718 1.072459 19 6 0 -5.261912 -0.947355 0.151692 20 6 0 -4.738692 -0.418085 -2.151164 21 6 0 -3.256449 2.432392 1.429543 22 6 0 2.388549 -1.197863 2.391560 23 6 0 -5.642518 -0.770710 -1.166607 24 6 0 3.943401 -0.573154 0.490915 25 6 0 -2.940989 3.596738 -0.270595 26 6 0 5.117477 -0.564181 1.250495 27 6 0 4.009627 -0.218136 -0.859929 28 6 0 6.324773 -0.207208 0.682289 29 6 0 5.212708 0.139638 -1.438566 30 6 0 6.379313 0.147835 -0.669348 31 6 0 7.625316 0.515380 -1.260779 32 1 0 -1.527369 -1.994830 1.021253 33 1 0 -0.315950 1.101877 1.117564 34 1 0 -1.683453 0.381058 1.987356 35 1 0 -0.090130 -2.060849 -1.669901 36 1 0 -1.751056 -2.613692 -1.398584 37 1 0 -0.399875 -3.460422 -0.633897 38 1 0 -1.005499 1.237576 -1.313744 39 1 0 -2.679798 0.034353 -2.543589 40 1 0 -5.973247 -1.219464 0.915790 41 1 0 -5.075221 -0.290660 -3.169007 42 1 0 -3.627250 1.983638 2.335878 43 1 0 3.062517 -1.175354 3.230308 44 1 0 -3.059338 4.354110 -1.026996 45 1 0 5.093025 -0.845571 2.293886 46 1 0 3.100975 -0.226748 -1.443292 47 1 0 7.228197 -0.204194 1.274666 48 1 0 5.256860 0.414120 -2.482608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425488 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531184 4.239820 6.277936 0.000000 5 N 4.945530 3.359678 6.046256 2.975115 0.000000 6 N 2.557851 5.327970 8.662613 3.073739 4.835213 7 N 5.860505 4.481395 6.295281 2.843516 1.349886 8 N 7.010909 4.495445 5.886798 4.798689 2.184173 9 N 9.332349 12.796971 15.668548 9.447746 11.156291 10 C 3.792618 2.867908 5.649727 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549306 2.879534 6.363944 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824837 14 C 3.953272 4.165800 6.368730 2.795166 4.992177 15 C 1.744968 4.153445 7.799992 2.981795 4.283219 16 C 5.204055 1.353378 3.579548 3.718636 3.279800 17 C 6.195069 3.606892 3.604398 2.740932 3.634362 18 C 2.534874 6.238460 9.915080 4.311578 5.640468 19 C 6.511878 2.334905 2.339247 4.849052 4.315473 20 C 7.345990 4.101542 2.349503 4.125910 4.593787 21 C 5.787706 3.382635 5.782982 4.211376 1.339997 22 C 1.711771 5.983420 10.096765 5.036570 5.778992 23 C 7.455134 3.585072 1.338618 4.976661 4.853900 24 C 3.973641 7.608457 11.058024 5.102005 6.627991 25 C 6.977595 4.985276 6.169051 4.057942 2.083026 26 C 4.699343 8.692055 12.360455 6.455508 7.727493 27 C 4.960117 8.029136 10.981508 4.832920 6.760412 28 C 6.069808 9.960482 13.451356 7.375507 8.767266 29 C 6.275437 9.385670 12.190989 6.000460 7.925003 30 C 6.751812 10.277131 13.379027 7.184329 8.859938 31 C 8.175441 11.663998 14.630050 8.410170 10.109712 32 H 2.791837 2.402983 6.047858 3.294280 4.037421 33 H 3.250067 3.869025 7.398554 2.521122 2.072697 34 H 3.180965 2.292466 6.432264 3.337995 2.055081 35 H 4.379227 4.993491 6.931454 2.496354 5.172691 36 H 4.822959 3.996961 5.440099 3.071916 5.113213 37 H 3.908835 4.693896 7.047896 3.822061 5.900635 38 H 5.136262 4.527648 6.317101 0.971578 2.520600 39 H 6.388338 4.477897 4.487694 2.325495 3.902905 40 H 6.928417 2.574598 2.601859 5.816535 4.980632 41 H 8.294219 5.180873 2.587424 4.749120 5.421261 42 H 5.646093 2.967073 5.842464 4.860713 2.124471 43 H 2.444568 6.785619 11.052653 6.066232 6.574370 44 H 7.932399 5.979909 6.581473 4.657534 3.120478 45 H 4.431103 8.664135 12.603964 6.942949 7.931509 46 H 4.882447 7.410370 10.056518 3.924006 6.133709 47 H 6.770410 10.815463 14.444071 8.406136 9.655023 48 H 7.094788 9.861959 12.302539 6.169376 8.263052 6 7 8 9 10 6 N 0.000000 7 N 5.184416 0.000000 8 N 7.006221 2.252428 0.000000 9 N 7.585508 10.854569 12.937366 0.000000 10 C 3.196781 2.956981 4.400781 10.315163 0.000000 11 C 2.477391 4.453810 5.823913 10.000649 1.553921 12 C 3.553967 2.418860 3.593681 10.379750 1.543396 13 C 4.630227 3.287102 4.147049 11.736199 1.526371 14 C 2.979516 5.374659 6.881572 10.003970 2.538058 15 C 1.293832 4.921070 6.448703 8.841483 2.524843 16 C 5.498298 4.074247 4.237972 12.852546 2.558660 17 C 5.430872 3.614870 4.528151 12.092977 2.539441 18 C 1.375147 6.044681 7.792511 6.845608 4.382228 19 C 6.820982 4.963692 4.701158 14.137781 3.846536 20 C 6.765932 4.582425 4.965866 13.439143 3.828558 21 C 6.060141 2.197218 1.319437 12.415178 3.519529 22 C 2.308266 6.444879 7.889264 7.756890 4.737816 23 C 7.342246 5.152177 5.027037 14.379171 4.311112 24 C 2.445947 6.802180 8.711672 5.379324 5.490873 25 C 6.489477 1.320549 1.351569 11.998715 4.057552 26 C 3.731691 7.951991 9.769148 4.820246 6.768393 27 C 2.814968 6.669996 8.763976 4.822622 5.558822 28 C 4.861304 8.836706 10.742550 3.501494 7.865937 29 C 4.196094 7.698778 9.834075 3.503585 6.848647 30 C 5.051788 8.727563 10.776801 2.586531 7.905605 31 C 6.444747 9.874058 11.948024 1.159155 9.223311 32 H 3.318409 4.921197 5.907131 10.901386 2.133739 33 H 2.985795 2.712138 4.198052 9.403008 2.148451 34 H 3.949893 3.294604 3.911755 10.982111 2.193795 35 H 2.718788 5.308819 7.079702 9.189154 2.805567 36 H 4.010086 5.448764 6.768440 10.944731 2.747877 37 H 3.225026 6.382742 7.832255 10.058203 3.485085 38 H 3.773030 2.024602 4.126093 9.661818 1.926789 39 H 5.186645 3.566814 4.905351 11.372577 2.703402 40 H 7.562750 5.763740 5.178328 14.988827 4.705343 41 H 7.497759 5.193967 5.610014 13.831175 4.698599 42 H 6.362333 3.221418 2.146823 12.977316 3.912249 43 H 3.347241 7.273887 8.612725 7.729491 5.746104 44 H 7.221954 2.096436 2.142938 12.241804 4.891885 45 H 4.092405 8.317033 9.970023 5.620680 7.051851 46 H 2.430333 5.958759 8.113087 5.641334 4.787010 47 H 5.825668 9.765943 11.604357 3.480340 8.839165 48 H 4.823140 7.873993 10.074458 3.484222 7.183043 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515037 2.525046 0.000000 14 C 1.526036 3.888424 3.061093 0.000000 15 C 1.499717 2.868247 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857107 4.479934 17 C 3.532277 3.652598 1.392092 3.569407 4.868054 18 C 3.658645 4.377690 5.854530 4.257436 2.213533 19 C 4.438145 4.369269 2.442875 4.868130 5.811507 20 C 4.706362 4.807465 2.431242 4.633201 6.121751 21 C 4.792502 2.524201 3.430288 5.995360 5.368451 22 C 3.902421 4.462685 6.132466 4.768225 2.429732 23 C 5.048332 5.069750 2.784765 5.167165 6.493393 24 C 4.915482 5.510397 6.982256 5.285694 3.572124 25 C 5.581874 3.462155 4.001745 6.490155 6.151976 26 C 6.145429 6.626797 8.271417 6.570695 4.715976 27 C 5.182513 5.790688 6.990134 5.292917 4.101858 28 C 7.329471 7.762152 9.367889 7.628165 5.958463 29 C 6.539927 7.059329 8.253787 6.554713 5.483567 30 C 7.503860 7.956030 9.365220 7.626003 6.284215 31 C 8.875243 9.282578 10.661076 8.923795 7.692957 32 H 1.090878 2.809422 2.625097 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158547 2.616623 34 H 2.714770 1.085744 2.893503 4.194700 3.000971 35 H 2.150346 4.149355 3.528114 1.086882 2.712026 36 H 2.164070 4.222767 2.686954 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728507 38 H 3.215817 2.421651 2.686501 3.747838 3.732103 39 H 3.706564 3.898854 2.123257 3.543500 4.880034 40 H 5.157408 5.039521 3.415613 5.663707 6.461518 41 H 5.580457 5.721826 3.413911 5.319528 6.971026 42 H 4.941626 2.860260 3.751053 6.230988 5.505686 43 H 4.934560 5.319887 7.125694 5.813692 3.485923 44 H 6.436925 4.441727 4.784922 7.210851 7.007908 45 H 6.334633 6.780280 8.538393 6.894978 4.845081 46 H 4.522986 5.212874 6.146666 4.512132 3.689293 47 H 8.269177 8.652948 10.348891 8.608951 6.854175 48 H 6.998265 7.509720 8.503018 6.866281 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609496 6.740381 0.000000 19 C 1.380141 2.779848 7.964402 0.000000 20 C 2.748313 1.387891 8.077580 2.420130 0.000000 21 C 3.402209 4.188413 6.811826 4.132491 4.810793 22 C 6.622641 7.216198 1.368392 7.975545 8.487754 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874301 7.707618 1.466548 9.219158 9.076529 25 C 4.522287 4.151355 7.325877 5.119940 4.784044 26 C 9.083258 9.060679 2.503737 10.444419 10.427689 27 C 8.064164 7.478007 2.472178 9.355029 8.845358 28 C 10.270710 10.044785 3.769000 11.622419 11.422486 29 C 9.377990 8.637888 3.748475 10.650264 9.992458 30 C 10.408295 9.860956 4.259105 11.721419 11.230587 31 C 11.749476 11.073407 5.686461 13.046659 12.431124 32 H 2.760823 3.816961 4.306998 3.974940 4.781521 33 H 4.116699 4.454788 3.602490 5.440110 5.705744 34 H 2.947726 4.203387 4.622008 4.235530 5.205810 35 H 4.576328 3.790126 4.033835 5.595122 4.953728 36 H 3.408762 2.926062 5.315647 4.184034 3.783258 37 H 4.576530 4.561200 4.305997 5.529200 5.512101 38 H 3.955212 2.860598 4.879344 5.003846 4.168839 39 H 3.341528 1.079702 6.513787 3.859481 2.144235 40 H 2.146751 3.858636 8.628163 1.078836 3.401843 41 H 3.827762 2.159721 8.836369 3.390153 1.079580 42 H 3.338341 4.694690 7.039747 4.004187 5.209330 43 H 7.534230 8.247871 2.209275 8.878399 9.507500 44 H 5.391305 4.667081 8.066027 5.860560 5.182453 45 H 9.207997 9.454514 2.733927 10.574690 10.798328 46 H 7.300220 6.520124 2.654666 8.544070 7.873886 47 H 11.200704 11.071985 4.642849 12.562491 12.449438 48 H 9.714080 8.717984 4.613319 10.928756 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780135 0.000000 23 C 4.763737 8.794376 0.000000 24 C 7.858255 2.533826 9.730172 0.000000 25 C 2.084631 7.647172 5.213031 8.084722 0.000000 26 C 8.895737 3.025000 11.030074 1.398391 9.195969 27 C 8.066154 3.762969 9.672812 1.398285 7.950575 28 C 9.966228 4.404187 12.122377 2.416914 10.061429 29 C 9.230893 4.943141 10.896725 2.417045 8.932999 30 C 10.122868 5.206367 12.067121 2.792795 9.945952 31 C 11.372140 6.610485 13.330353 4.220170 11.050884 32 H 4.770399 4.224608 4.818677 5.677301 5.910399 33 H 3.242551 3.771762 6.090677 4.619577 3.878421 34 H 2.644512 4.386066 5.191170 5.900114 4.125571 35 H 6.310416 4.835707 5.722480 4.811625 6.487969 36 H 5.977246 5.788444 4.312062 6.337258 6.423218 37 H 6.866081 4.695516 5.916387 5.335313 7.509511 38 H 3.744327 5.583924 5.055374 5.570202 3.224891 39 H 4.676419 7.180682 3.364805 7.310543 4.233829 40 H 4.580501 8.491054 2.155722 9.946765 5.813596 41 H 5.645318 9.351512 2.135856 9.737061 5.297887 42 H 1.077179 6.805504 4.890311 8.200965 3.141137 43 H 7.495859 1.076215 9.760852 2.939877 8.430378 44 H 3.125130 8.496493 5.740739 8.695996 1.076922 45 H 9.011429 2.729073 11.279739 2.155586 9.531845 46 H 7.465993 4.019540 8.764766 2.137951 7.245661 47 H 10.812186 5.065276 13.112440 3.397100 10.965732 48 H 9.584090 5.880749 11.042288 3.397311 9.067899 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111776 8.060188 7.485673 8.364494 33 H 5.684677 4.935942 6.782505 6.166503 6.994984 34 H 6.905728 6.393530 8.135167 7.704041 8.492389 35 H 6.155315 4.567237 7.079532 5.745933 6.908913 36 H 7.641652 6.262132 8.679874 7.488419 8.617465 37 H 6.510017 5.477884 7.585291 6.716324 7.679725 38 H 6.878407 5.241807 7.733333 6.315627 7.492545 39 H 8.691997 6.902671 9.568017 7.970182 9.251657 40 H 11.115106 10.188896 12.341819 11.511547 12.528683 41 H 11.112961 9.373983 12.033258 10.441315 11.732302 42 H 9.172768 8.566380 10.323610 9.787318 10.608150 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810038 8.420428 10.573023 9.292895 10.339671 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310487 3.326620 0.000000 34 H 9.860101 2.569544 1.773748 0.000000 35 H 8.144473 3.051610 4.221823 4.677298 0.000000 36 H 9.885668 2.507715 4.711261 4.520805 1.771418 37 H 8.977955 2.481678 4.887661 4.824470 1.768630 38 H 8.661140 4.021567 2.530839 3.477140 3.441563 39 H 10.395786 4.260724 4.486805 4.652136 3.443774 40 H 13.880492 4.514215 6.118361 4.702367 6.481110 41 H 12.868359 5.748888 6.554731 6.208331 5.498364 42 H 11.904283 4.686784 3.636825 2.543241 6.701892 43 H 6.621751 5.159314 4.589500 5.146997 5.893669 44 H 11.355718 6.844799 4.764696 5.173443 7.097972 45 H 4.571688 6.838860 5.867990 6.893420 6.637289 46 H 4.588434 5.533685 4.471980 5.918575 3.687605 47 H 2.665328 8.940388 7.657980 8.959239 8.104046 48 H 2.666965 8.006613 6.670117 8.255278 5.947795 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923687 4.785412 0.000000 39 H 3.030798 4.588946 2.400738 0.000000 40 H 5.012693 6.203700 5.973808 4.938234 0.000000 41 H 4.425036 6.191367 4.726536 2.496964 4.284237 42 H 6.213031 6.990945 4.555208 5.339154 4.216660 43 H 6.831247 5.669372 6.558917 8.232585 9.327592 44 H 7.099291 8.264029 3.743429 4.593953 6.582553 45 H 7.975088 6.751393 7.385560 9.197402 11.158016 46 H 5.407560 4.834018 4.361670 5.890345 9.428269 47 H 9.673620 8.510765 8.750562 10.620939 13.245290 48 H 7.710618 7.101300 6.423509 7.945973 11.846223 41 42 43 44 45 41 H 0.000000 42 H 6.129666 0.000000 43 H 10.390221 7.451994 0.000000 44 H 5.497807 4.153381 9.283141 0.000000 45 H 11.556139 9.167845 2.260223 10.223794 0.000000 46 H 8.356576 8.027262 4.769054 7.688109 4.279919 47 H 13.081583 11.124455 4.703252 11.485172 2.451354 48 H 10.378813 10.227835 6.322893 9.316731 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892396 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458455886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060136561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2375 707. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000003549 -0.000002170 2 9 0.000000196 -0.000003772 -0.000001426 3 9 0.000000494 -0.000000404 -0.000001506 4 8 -0.000000091 0.000001328 0.000000559 5 7 -0.000000496 -0.000001860 0.000002870 6 7 0.000000488 0.000000207 -0.000001346 7 7 -0.000001118 -0.000000334 0.000004056 8 7 -0.000001176 -0.000002250 0.000005022 9 7 -0.000000154 0.000005719 0.000001720 10 6 0.000000056 -0.000000430 -0.000000407 11 6 0.000000449 -0.000000637 -0.000002090 12 6 -0.000000410 -0.000001892 0.000001303 13 6 0.000000190 -0.000000355 -0.000000653 14 6 0.000000935 0.000000995 -0.000003446 15 6 0.000000357 -0.000001184 -0.000001655 16 6 0.000000213 -0.000002225 -0.000000975 17 6 0.000000153 0.000001300 -0.000000353 18 6 0.000000185 -0.000000600 -0.000001025 19 6 0.000000494 -0.000002128 -0.000001302 20 6 0.000000286 0.000001349 -0.000000672 21 6 -0.000001175 -0.000003296 0.000003375 22 6 0.000000344 -0.000002503 -0.000001508 23 6 0.000000047 -0.000000372 -0.000001586 24 6 0.000000176 0.000000768 -0.000000344 25 6 -0.000001612 -0.000000795 0.000005120 26 6 0.000000040 0.000000020 -0.000000358 27 6 0.000000063 0.000002746 0.000000001 28 6 0.000000041 0.000001314 0.000000338 29 6 -0.000000133 0.000003978 0.000000539 30 6 -0.000000026 0.000003313 0.000000653 31 6 -0.000000209 0.000004582 0.000001373 32 1 0.000000611 -0.000001976 -0.000002830 33 1 -0.000000560 -0.000001696 0.000001728 34 1 -0.000000313 -0.000003559 0.000000679 35 1 0.000000841 0.000002388 -0.000002834 36 1 0.000001023 0.000001383 -0.000003642 37 1 0.000001270 0.000000776 -0.000004819 38 1 -0.000000450 0.000001542 0.000001822 39 1 0.000000067 0.000002634 0.000000097 40 1 0.000000280 -0.000003508 -0.000001909 41 1 0.000000244 0.000002661 -0.000000515 42 1 -0.000000864 -0.000004645 0.000002832 43 1 0.000000209 -0.000003484 -0.000001370 44 1 -0.000001555 0.000000321 0.000006226 45 1 0.000000141 -0.000001415 -0.000000845 46 1 0.000000125 0.000003205 0.000000012 47 1 -0.000000020 0.000000832 0.000000232 48 1 -0.000000052 0.000005505 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000064 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.77D-11 DEPred=-2.36D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.80332880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Quartic linear search produced a step of -0.22303. Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00000 0.00000 0.00000 -2.87249 D6 -0.79568 -0.00000 -0.00000 0.00000 0.00000 -0.79568 D7 1.32850 0.00000 -0.00000 0.00000 0.00000 1.32851 D8 3.02551 -0.00000 0.00000 -0.00000 -0.00000 3.02551 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00001 -0.00000 0.00000 -1.01575 D11 1.05763 0.00000 0.00001 -0.00000 0.00000 1.05763 D12 3.12705 0.00000 0.00001 -0.00000 0.00000 3.12705 D13 1.96347 0.00000 0.00001 -0.00000 0.00000 1.96347 D14 -2.24634 0.00000 0.00001 -0.00001 0.00000 -2.24634 D15 -0.17692 0.00000 0.00001 -0.00001 0.00000 -0.17692 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 0.00000 -0.00000 -3.01446 D19 0.13165 0.00000 -0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 -0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 -0.00000 0.00000 -2.96976 D34 -0.81956 0.00000 0.00000 -0.00000 0.00000 -0.81956 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23091 D36 1.18633 0.00000 0.00000 -0.00000 0.00000 1.18633 D37 -2.94665 -0.00000 0.00000 -0.00000 0.00000 -2.94665 D38 -0.89619 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 -0.00000 0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19062 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21342 0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12836 0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05269 D60 -3.11000 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85358 0.00000 0.00001 -0.00000 0.00000 1.85358 D64 -1.27820 0.00000 0.00001 -0.00000 0.00000 -1.27819 D65 -2.27090 0.00000 0.00001 -0.00000 0.00000 -2.27090 D66 0.88050 0.00000 0.00001 -0.00000 0.00000 0.88051 D67 -0.17797 0.00000 0.00001 -0.00000 0.00000 -0.17796 D68 2.97344 0.00000 0.00001 -0.00000 0.00000 2.97344 D69 0.00665 0.00000 -0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 -0.00000 0.00000 0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00000 0.00000 -3.03719 D90 0.10460 0.00000 0.00000 0.00000 0.00001 0.10461 D91 0.10996 0.00000 0.00000 0.00000 0.00001 0.10997 D92 -3.03143 0.00000 0.00000 0.00000 0.00001 -3.03143 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.069114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589705 2.604820 2 9 0 -3.553219 -0.922601 1.742778 3 9 0 -6.929463 -0.949152 -1.488835 4 8 0 -0.781924 0.296192 -1.225478 5 7 0 -2.162979 1.985911 0.796614 6 7 0 1.557654 -1.052115 0.242963 7 7 0 -1.952320 2.722412 -0.314864 8 7 0 -3.770032 3.465077 0.788676 9 7 0 8.637572 0.813664 -1.740358 10 6 0 -1.499932 -0.193383 -0.121933 11 6 0 -0.867506 -1.557383 0.270766 12 6 0 -1.362022 0.809636 1.042974 13 6 0 -2.968106 -0.399161 -0.485151 14 6 0 -0.773074 -2.484131 -0.937955 15 6 0 0.486266 -1.378400 0.890781 16 6 0 -3.928671 -0.756619 0.453160 17 6 0 -3.409639 -0.235965 -1.795241 18 6 0 2.649084 -0.943726 1.072458 19 6 0 -5.261913 -0.947348 0.151698 20 6 0 -4.738696 -0.418088 -2.151161 21 6 0 -3.256433 2.432400 1.429541 22 6 0 2.388547 -1.197874 2.391558 23 6 0 -5.642521 -0.770706 -1.166600 24 6 0 3.943398 -0.573157 0.490916 25 6 0 -2.940979 3.596737 -0.270604 26 6 0 5.117474 -0.564189 1.250495 27 6 0 4.009622 -0.218127 -0.859925 28 6 0 6.324770 -0.207209 0.682291 29 6 0 5.212702 0.139655 -1.438560 30 6 0 6.379308 0.147847 -0.669343 31 6 0 7.625309 0.515401 -1.260771 32 1 0 -1.527373 -1.994833 1.021252 33 1 0 -0.315942 1.101871 1.117553 34 1 0 -1.683445 0.381059 1.987352 35 1 0 -0.090134 -2.060858 -1.669903 36 1 0 -1.751060 -2.613699 -1.398583 37 1 0 -0.399880 -3.460430 -0.633896 38 1 0 -1.005497 1.237566 -1.313753 39 1 0 -2.679802 0.034342 -2.543591 40 1 0 -5.973248 -1.219452 0.915798 41 1 0 -5.075226 -0.290666 -3.169003 42 1 0 -3.627230 1.983652 2.335880 43 1 0 3.062514 -1.175364 3.230307 44 1 0 -3.059328 4.354106 -1.027008 45 1 0 5.093024 -0.845589 2.293883 46 1 0 3.100970 -0.226734 -1.443287 47 1 0 7.228195 -0.204198 1.274668 48 1 0 5.256853 0.414147 -2.482599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531188 4.239820 6.277935 0.000000 5 N 4.945534 3.359678 6.046259 2.975117 0.000000 6 N 2.557851 5.327967 8.662614 3.073740 4.835209 7 N 5.860511 4.481393 6.295279 2.843517 1.349886 8 N 7.010912 4.495446 5.886805 4.798692 2.184174 9 N 9.332348 12.796962 15.668547 9.447740 11.156267 10 C 3.792620 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383654 3.809160 12 C 3.549310 2.879534 6.363944 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824840 14 C 3.953270 4.165803 6.368733 2.795164 4.992178 15 C 1.744968 4.153443 7.799991 2.981797 4.283218 16 C 5.204053 1.353378 3.579548 3.718636 3.279802 17 C 6.195069 3.606892 3.604398 2.740932 3.634365 18 C 2.534874 6.238456 9.915080 4.311580 5.640462 19 C 6.511876 2.334905 2.339247 4.849052 4.315474 20 C 7.345989 4.101543 2.349503 4.125910 4.593790 21 C 5.787708 3.382636 5.782988 4.211378 1.339997 22 C 1.711771 5.983416 10.096763 5.036573 5.778990 23 C 7.455132 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608451 11.058024 5.102004 6.627980 25 C 6.977600 4.985274 6.169052 4.057943 2.083026 26 C 4.699343 8.692049 12.360454 6.455509 7.727485 27 C 4.960116 8.029129 10.981508 4.832915 6.760392 28 C 6.069807 9.960476 13.451355 7.375506 8.767253 29 C 6.275436 9.385662 12.190988 6.000454 7.924981 30 C 6.751811 10.277123 13.379027 7.184325 8.859919 31 C 8.175441 11.663989 14.630049 8.410165 10.109689 32 H 2.791836 2.402985 6.047856 3.294280 4.037423 33 H 3.250074 3.869025 7.398554 2.521121 2.072697 34 H 3.180966 2.292466 6.432266 3.337996 2.055081 35 H 4.379226 4.993493 6.931457 2.496351 5.172691 36 H 4.822957 3.996966 5.440103 3.071913 5.113216 37 H 3.908831 4.693900 7.047900 3.822059 5.900636 38 H 5.136267 4.527647 6.317101 0.971578 2.520601 39 H 6.388339 4.477896 4.487694 2.325494 3.902909 40 H 6.928415 2.574598 2.601859 5.816535 4.980633 41 H 8.294218 5.180873 2.587424 4.749119 5.421265 42 H 5.646093 2.967078 5.842476 4.860716 2.124471 43 H 2.444568 6.785614 11.052651 6.066235 6.574367 44 H 7.932405 5.979906 6.581472 4.657535 3.120478 45 H 4.431103 8.664131 12.603963 6.942952 7.931506 46 H 4.882446 7.410362 10.056518 3.923998 6.133687 47 H 6.770410 10.815457 14.444070 8.406136 9.655012 48 H 7.094788 9.861951 12.302538 6.169367 8.263025 6 7 8 9 10 6 N 0.000000 7 N 5.184413 0.000000 8 N 7.006216 2.252428 0.000000 9 N 7.585509 10.854546 12.937336 0.000000 10 C 3.196779 2.956981 4.400784 10.315156 0.000000 11 C 2.477391 4.453810 5.823915 10.000650 1.553921 12 C 3.553962 2.418860 3.593681 10.379732 1.543397 13 C 4.630227 3.287101 4.147054 11.736194 1.526371 14 C 2.979518 5.374658 6.881576 10.003977 2.538058 15 C 1.293832 4.921071 6.448703 8.841483 2.524844 16 C 5.498296 4.074245 4.237977 12.852540 2.558660 17 C 5.430873 3.614871 4.528159 12.092975 2.539440 18 C 1.375147 6.044679 7.792504 6.845608 4.382227 19 C 6.820982 4.963690 4.701164 14.137776 3.846536 20 C 6.765933 4.582425 4.965875 13.439142 3.828558 21 C 6.060136 2.197218 1.319437 12.415149 3.519532 22 C 2.308266 6.444880 7.889261 7.756889 4.737817 23 C 7.342247 5.152176 5.027045 14.379169 4.311112 24 C 2.445947 6.802172 8.711659 5.379324 5.490870 25 C 6.489474 1.320549 1.351569 11.998688 4.057553 26 C 3.731691 7.951986 9.769137 4.820246 6.768391 27 C 2.814968 6.669978 8.763954 4.822622 5.558815 28 C 4.861304 8.836697 10.742534 3.501494 7.865934 29 C 4.196095 7.698757 9.834049 3.503585 6.848640 30 C 5.051788 8.727546 10.776778 2.586531 7.905600 31 C 6.444747 9.874038 11.947997 1.159155 9.223305 32 H 3.318409 4.921197 5.907134 10.901387 2.133740 33 H 2.985788 2.712139 4.198052 9.402986 2.148450 34 H 3.949886 3.294604 3.911756 10.982092 2.193796 35 H 2.718791 5.308817 7.079705 9.189162 2.805566 36 H 4.010088 5.448764 6.768446 10.944739 2.747877 37 H 3.225028 6.382741 7.832259 10.058215 3.485085 38 H 3.773029 2.024603 4.126096 9.661805 1.926789 39 H 5.186646 3.566815 4.905359 11.372576 2.703401 40 H 7.562750 5.763738 5.178332 14.988822 4.705344 41 H 7.497761 5.193967 5.610024 13.831176 4.698599 42 H 6.362327 3.221417 2.146823 12.977287 3.912253 43 H 3.347241 7.273889 8.612720 7.729490 5.746104 44 H 7.221951 2.096436 2.142938 12.241776 4.891885 45 H 4.092404 8.317034 9.970018 5.620680 7.051851 46 H 2.430333 5.958736 8.113064 5.641334 4.787002 47 H 5.825668 9.765936 11.604342 3.480340 8.839163 48 H 4.823141 7.873966 10.074427 3.484222 7.183034 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868246 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857110 4.479933 17 C 3.532276 3.652599 1.392092 3.569407 4.868054 18 C 3.658645 4.377684 5.854529 4.257437 2.213533 19 C 4.438145 4.369269 2.442874 4.868133 5.811507 20 C 4.706361 4.807466 2.431242 4.633202 6.121751 21 C 4.792505 2.524201 3.430294 5.995364 5.368450 22 C 3.902421 4.462684 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167168 6.493393 24 C 4.915482 5.510387 6.982254 5.285698 3.572124 25 C 5.581875 3.462156 4.001746 6.490156 6.151976 26 C 6.145429 6.626789 8.271415 6.570696 4.715975 27 C 5.182513 5.790672 6.990130 5.292924 4.101858 28 C 7.329472 7.762141 9.367887 7.628169 5.958463 29 C 6.539928 7.059311 8.253782 6.554721 5.483567 30 C 7.503860 7.956015 9.365217 7.626009 6.284214 31 C 8.875244 9.282561 10.661072 8.923802 7.692957 32 H 1.090878 2.809423 2.625096 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714771 1.085744 2.893504 4.194700 3.000968 35 H 2.150346 4.149354 3.528115 1.086882 2.712026 36 H 2.164070 4.222768 2.686956 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728506 38 H 3.215817 2.421651 2.686501 3.747836 3.732105 39 H 3.706563 3.898855 2.123256 3.543499 4.880034 40 H 5.157409 5.039521 3.415613 5.663711 6.461518 41 H 5.580456 5.721826 3.413911 5.319528 6.971026 42 H 4.941630 2.860260 3.751061 6.230994 5.505684 43 H 4.934560 5.319885 7.125693 5.813692 3.485923 44 H 6.436925 4.441727 4.784922 7.210851 7.007908 45 H 6.334632 6.780278 8.538392 6.894976 4.845080 46 H 4.522986 5.212855 6.146660 4.512141 3.689293 47 H 8.269177 8.652940 10.348889 8.608954 6.854175 48 H 6.998265 7.509699 8.503012 6.866291 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740382 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188420 6.811818 4.132496 4.810801 22 C 6.622639 7.216199 1.368392 7.975542 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707618 1.466548 9.219156 9.076529 25 C 4.522287 4.151357 7.325873 5.119940 4.784047 26 C 9.083255 9.060679 2.503737 10.444417 10.427690 27 C 8.064159 7.478006 2.472178 9.355025 8.845357 28 C 10.270706 10.044785 3.769000 11.622416 11.422487 29 C 9.377985 8.637886 3.748474 10.650260 9.992457 30 C 10.408290 9.860955 4.259105 11.721415 11.230587 31 C 11.749471 11.073405 5.686460 13.046655 12.431124 32 H 2.760822 3.816959 4.306998 3.974939 4.781519 33 H 4.116699 4.454788 3.602483 5.440110 5.705744 34 H 2.947728 4.203389 4.622000 4.235531 5.205812 35 H 4.576331 3.790127 4.033837 5.595125 4.953729 36 H 3.408766 2.926062 5.315648 4.184039 3.783259 37 H 4.576533 4.561200 4.305999 5.529204 5.512102 38 H 3.955212 2.860599 4.879344 5.003845 4.168839 39 H 3.341528 1.079702 6.513789 3.859481 2.144234 40 H 2.146751 3.858636 8.628161 1.078836 3.401843 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338351 4.694700 7.039737 4.004198 5.209342 43 H 7.534227 8.247871 2.209275 8.878396 9.507500 44 H 5.391304 4.667082 8.066025 5.860558 5.182454 45 H 9.207994 9.454515 2.733927 10.574688 10.798328 46 H 7.300215 6.520122 2.654666 8.544066 7.873885 47 H 11.200701 11.071985 4.642849 12.562488 12.449439 48 H 9.714074 8.717981 4.613319 10.928752 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763744 8.794375 0.000000 24 C 7.858242 2.533826 9.730172 0.000000 25 C 2.084631 7.647173 5.213032 8.084712 0.000000 26 C 8.895726 3.025000 11.030073 1.398391 9.195962 27 C 8.066133 3.762968 9.672811 1.398286 7.950556 28 C 9.966211 4.404187 12.122376 2.416914 10.061417 29 C 9.230868 4.943140 10.896724 2.417045 8.932975 30 C 10.122845 5.206366 12.067120 2.792795 9.945933 31 C 11.372114 6.610484 13.330352 4.220170 11.050860 32 H 4.770403 4.224608 4.818676 5.677301 5.910400 33 H 3.242550 3.771761 6.090677 4.619564 3.878421 34 H 2.644512 4.386061 5.191172 5.900102 4.125571 35 H 6.310418 4.835708 5.722483 4.811629 6.487969 36 H 5.977252 5.788444 4.312065 6.337261 6.423220 37 H 6.866084 4.695515 5.916390 5.335318 7.509512 38 H 3.744329 5.583926 5.055374 5.570198 3.224893 39 H 4.676426 7.180683 3.364805 7.310544 4.233833 40 H 4.580506 8.491051 2.155722 9.946763 5.813594 41 H 5.645326 9.351512 2.135856 9.737063 5.297890 42 H 1.077179 6.805497 4.890323 8.200950 3.141137 43 H 7.495854 1.076215 9.760850 2.939877 8.430377 44 H 3.125130 8.496495 5.740738 8.695987 1.076922 45 H 9.011423 2.729073 11.279738 2.155586 9.531844 46 H 7.465970 4.019540 8.764765 2.137951 7.245638 47 H 10.812172 5.065276 13.112439 3.397100 10.965722 48 H 9.584061 5.880748 11.042287 3.397311 9.067869 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111777 8.060188 7.485674 8.364495 33 H 5.684668 4.935921 6.782492 6.166480 6.994965 34 H 6.905719 6.393514 8.135155 7.704023 8.492372 35 H 6.155317 4.567245 7.079536 5.745942 6.908920 36 H 7.641654 6.262138 8.679877 7.488427 8.617471 37 H 6.510019 5.477895 7.585296 6.716336 7.679734 38 H 6.878406 5.241796 7.733329 6.315614 7.492536 39 H 8.691999 6.902670 9.568018 7.970181 9.251656 40 H 11.115103 10.188893 12.341815 11.511543 12.528679 41 H 11.112962 9.373984 12.033260 10.441315 11.732303 42 H 9.172754 8.566359 10.323591 9.787294 10.608126 43 H 2.918227 4.306195 4.251120 5.305742 5.287653 44 H 9.810033 8.420409 10.573013 9.292871 10.339651 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310466 3.326622 0.000000 34 H 9.860084 2.569547 1.773748 0.000000 35 H 8.144481 3.051610 4.221819 4.677297 0.000000 36 H 9.885675 2.507715 4.711259 4.520808 1.771418 37 H 8.977966 2.481678 4.887659 4.824471 1.768631 38 H 8.661129 4.021567 2.530839 3.477141 3.441560 39 H 10.395786 4.260721 4.486805 4.652137 3.443773 40 H 13.880487 4.514216 6.118362 4.702369 6.481114 41 H 12.868360 5.748886 6.554731 6.208332 5.498366 42 H 11.904256 4.686789 3.636824 2.543242 6.701896 43 H 6.621750 5.159314 4.589499 5.146991 5.893670 44 H 11.355694 6.844800 4.764697 5.173444 7.097971 45 H 4.571688 6.838860 5.867987 6.893414 6.637289 46 H 4.588434 5.533686 4.471955 5.918557 3.687616 47 H 2.665328 8.940388 7.657970 8.959227 8.104049 48 H 2.666965 8.006614 6.670090 8.255258 5.947806 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923685 4.785410 0.000000 39 H 3.030795 4.588944 2.400738 0.000000 40 H 5.012699 6.203705 5.973808 4.938234 0.000000 41 H 4.425036 6.191367 4.726536 2.496964 4.284237 42 H 6.213040 6.990951 4.555211 5.339163 4.216670 43 H 6.831247 5.669371 6.558920 8.232586 9.327588 44 H 7.099291 8.264029 3.743430 4.593956 6.582550 45 H 7.975087 6.751391 7.385562 9.197404 11.158013 46 H 5.407568 4.834031 4.361654 5.890343 9.428266 47 H 9.673623 8.510769 8.750559 10.620941 13.245286 48 H 7.710628 7.101316 6.423492 7.945971 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129678 0.000000 43 H 10.390221 7.451984 0.000000 44 H 5.497809 4.153381 9.283142 0.000000 45 H 11.556140 9.167835 2.260223 10.223796 0.000000 46 H 8.356576 8.027240 4.769053 7.688086 4.279919 47 H 13.081584 11.124438 4.703252 11.485163 2.451354 48 H 10.378813 10.227806 6.322892 9.316700 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459662528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061343270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2372 715. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003467 -0.000002082 2 9 0.000000201 -0.000003827 -0.000001427 3 9 0.000000423 -0.000000413 -0.000001555 4 8 -0.000000028 0.000001501 0.000000580 5 7 -0.000000890 -0.000001966 0.000002785 6 7 0.000000352 0.000000351 -0.000001287 7 7 -0.000001035 -0.000000373 0.000003979 8 7 -0.000001398 -0.000002564 0.000004891 9 7 -0.000000266 0.000005644 0.000001783 10 6 0.000000034 -0.000000364 -0.000000263 11 6 0.000000502 -0.000000717 -0.000002081 12 6 -0.000000317 -0.000001924 0.000001259 13 6 0.000000134 -0.000000353 -0.000000543 14 6 0.000000942 0.000001034 -0.000003446 15 6 0.000000412 -0.000001205 -0.000001767 16 6 0.000000153 -0.000002060 -0.000001078 17 6 0.000000175 0.000001284 -0.000000344 18 6 0.000000222 -0.000000618 -0.000001084 19 6 0.000000389 -0.000002158 -0.000001466 20 6 0.000000200 0.000001355 -0.000000685 21 6 -0.000000914 -0.000003237 0.000003572 22 6 0.000000280 -0.000002516 -0.000001425 23 6 0.000000251 -0.000000425 -0.000001250 24 6 0.000000142 0.000000779 -0.000000446 25 6 -0.000001333 -0.000000636 0.000005164 26 6 0.000000055 0.000000053 -0.000000384 27 6 0.000000058 0.000002722 0.000000110 28 6 0.000000021 0.000001344 0.000000297 29 6 -0.000000114 0.000003966 0.000000559 30 6 -0.000000120 0.000003270 0.000000737 31 6 0.000000027 0.000004678 0.000001222 32 1 0.000000599 -0.000001992 -0.000002816 33 1 -0.000000512 -0.000001711 0.000001780 34 1 -0.000000297 -0.000003517 0.000000560 35 1 0.000000811 0.000002354 -0.000002799 36 1 0.000000992 0.000001364 -0.000003691 37 1 0.000001265 0.000000761 -0.000004821 38 1 -0.000000473 0.000001513 0.000001815 39 1 0.000000090 0.000002673 0.000000052 40 1 0.000000346 -0.000003509 -0.000001937 41 1 0.000000238 0.000002677 -0.000000545 42 1 -0.000000900 -0.000004693 0.000002793 43 1 0.000000210 -0.000003513 -0.000001374 44 1 -0.000001569 0.000000353 0.000006222 45 1 0.000000153 -0.000001418 -0.000000801 46 1 0.000000123 0.000003189 -0.000000006 47 1 -0.000000008 0.000000835 0.000000235 48 1 -0.000000036 0.000005478 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000029 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.96D-11 DEPred=-1.07D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.21778675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87176 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79568 -0.00000 0.00000 -0.00001 -0.00001 -0.79569 D7 1.32851 -0.00000 0.00000 -0.00001 -0.00001 1.32850 D8 3.02551 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 -0.00000 0.00000 0.00001 0.00001 -1.01574 D11 1.05763 0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96347 -0.00000 0.00000 0.00001 0.00001 1.96348 D14 -2.24634 0.00000 0.00000 0.00001 0.00001 -2.24633 D15 -0.17692 0.00000 0.00000 0.00001 0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01446 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81956 -0.00000 0.00000 -0.00000 -0.00000 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18633 0.00000 0.00000 0.00000 0.00000 1.18633 D37 -2.94665 0.00000 0.00000 0.00000 0.00000 -2.94665 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12836 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05269 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 -0.00000 0.00000 -0.00000 -0.00000 1.85358 D64 -1.27819 -0.00000 0.00000 0.00000 0.00000 -1.27819 D65 -2.27090 0.00000 0.00000 -0.00000 -0.00000 -2.27090 D66 0.88051 0.00000 0.00000 0.00000 0.00000 0.88051 D67 -0.17796 -0.00000 0.00000 -0.00000 -0.00000 -0.17796 D68 2.97344 0.00000 0.00000 0.00000 0.00000 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 -0.00000 -0.00000 -3.03719 D90 0.10461 -0.00000 0.00000 -0.00001 -0.00001 0.10460 D91 0.10997 -0.00000 0.00000 -0.00001 -0.00001 0.10996 D92 -3.03143 -0.00000 0.00000 -0.00001 -0.00001 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.366794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589702 2.604819 2 9 0 -3.553218 -0.922603 1.742776 3 9 0 -6.929462 -0.949154 -1.488837 4 8 0 -0.781924 0.296196 -1.225479 5 7 0 -2.162984 1.985910 0.796616 6 7 0 1.557654 -1.052110 0.242963 7 7 0 -1.952332 2.722409 -0.314864 8 7 0 -3.770037 3.465076 0.788687 9 7 0 8.637578 0.813648 -1.740360 10 6 0 -1.499931 -0.193381 -0.121934 11 6 0 -0.867505 -1.557380 0.270764 12 6 0 -1.362023 0.809637 1.042974 13 6 0 -2.968105 -0.399160 -0.485152 14 6 0 -0.773071 -2.484127 -0.937958 15 6 0 0.486267 -1.378397 0.890780 16 6 0 -3.928670 -0.756619 0.453158 17 6 0 -3.409639 -0.235963 -1.795243 18 6 0 2.649084 -0.943722 1.072458 19 6 0 -5.261911 -0.947350 0.151696 20 6 0 -4.738696 -0.418087 -2.151162 21 6 0 -3.256434 2.432400 1.429550 22 6 0 2.388547 -1.197870 2.391558 23 6 0 -5.642520 -0.770707 -1.166603 24 6 0 3.943399 -0.573154 0.490916 25 6 0 -2.940990 3.596735 -0.270598 26 6 0 5.117474 -0.564181 1.250498 27 6 0 4.009625 -0.218132 -0.859926 28 6 0 6.324771 -0.207205 0.682293 29 6 0 5.212706 0.139645 -1.438562 30 6 0 6.379311 0.147841 -0.669344 31 6 0 7.625314 0.515390 -1.260772 32 1 0 -1.527372 -1.994831 1.021249 33 1 0 -0.315944 1.101875 1.117554 34 1 0 -1.683445 0.381058 1.987351 35 1 0 -0.090130 -2.060854 -1.669904 36 1 0 -1.751056 -2.613695 -1.398587 37 1 0 -0.399878 -3.460427 -0.633898 38 1 0 -1.005502 1.237569 -1.313756 39 1 0 -2.679801 0.034345 -2.543592 40 1 0 -5.973247 -1.219455 0.915795 41 1 0 -5.075225 -0.290665 -3.169005 42 1 0 -3.627225 1.983654 2.335892 43 1 0 3.062514 -1.175362 3.230308 44 1 0 -3.059345 4.354103 -1.027003 45 1 0 5.093022 -0.845575 2.293887 46 1 0 3.100974 -0.226744 -1.443290 47 1 0 7.228195 -0.204191 1.274671 48 1 0 5.256859 0.414129 -2.482603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531189 4.239820 6.277936 0.000000 5 N 4.945533 3.359675 6.046256 2.975118 0.000000 6 N 2.557852 5.327966 8.662614 3.073740 4.835209 7 N 5.860512 4.481387 6.295269 2.843516 1.349886 8 N 7.010909 4.495444 5.886807 4.798696 2.184174 9 N 9.332349 12.796965 15.668550 9.447744 11.156280 10 C 3.792620 2.867908 5.649727 1.404646 2.456152 11 C 2.831935 3.127749 6.341408 2.383655 3.809159 12 C 3.549309 2.879533 6.363944 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824838 14 C 3.953270 4.165802 6.368733 2.795164 4.992178 15 C 1.744968 4.153442 7.799991 2.981798 4.283218 16 C 5.204052 1.353377 3.579548 3.718636 3.279799 17 C 6.195069 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238455 9.915080 4.311580 5.640463 19 C 6.511875 2.334905 2.339247 4.849052 4.315471 20 C 7.345989 4.101542 2.349503 4.125910 4.593788 21 C 5.787704 3.382638 5.782995 4.211383 1.339997 22 C 1.711771 5.983415 10.096763 5.036574 5.778990 23 C 7.455132 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608451 11.058024 5.102005 6.627984 25 C 6.977599 4.985270 6.169045 4.057945 2.083026 26 C 4.699343 8.692048 12.360454 6.455510 7.727486 27 C 4.960116 8.029130 10.981509 4.832919 6.760402 28 C 6.069808 9.960476 13.451356 7.375508 8.767257 29 C 6.275437 9.385664 12.190990 6.000458 7.924993 30 C 6.751812 10.277125 13.379028 7.184328 8.859928 31 C 8.175442 11.663992 14.630051 8.410169 10.109701 32 H 2.791837 2.402983 6.047855 3.294280 4.037420 33 H 3.250074 3.869025 7.398554 2.521122 2.072697 34 H 3.180964 2.292465 6.432265 3.337995 2.055081 35 H 4.379225 4.993494 6.931459 2.496353 5.172692 36 H 4.822958 3.996966 5.440103 3.071913 5.113215 37 H 3.908831 4.693899 7.047899 3.822060 5.900636 38 H 5.136271 4.527646 6.317096 0.971578 2.520604 39 H 6.388339 4.477896 4.487694 2.325495 3.902909 40 H 6.928414 2.574599 2.601858 5.816535 4.980630 41 H 8.294218 5.180873 2.587425 4.749119 5.421263 42 H 5.646087 2.967085 5.842489 4.860721 2.124471 43 H 2.444568 6.785613 11.052650 6.066236 6.574368 44 H 7.932405 5.979900 6.581461 4.657536 3.120478 45 H 4.431103 8.664129 12.603962 6.942951 7.931504 46 H 4.882446 7.410364 10.056520 3.924003 6.133699 47 H 6.770410 10.815456 14.444071 8.406137 9.655015 48 H 7.094788 9.861954 12.302541 6.169373 8.263040 6 7 8 9 10 6 N 0.000000 7 N 5.184416 0.000000 8 N 7.006217 2.252428 0.000000 9 N 7.585509 10.854566 12.937352 0.000000 10 C 3.196779 2.956978 4.400786 10.315159 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553921 12 C 3.553961 2.418860 3.593681 10.379739 1.543397 13 C 4.630226 3.287094 4.147057 11.736197 1.526371 14 C 2.979518 5.374656 6.881579 10.003973 2.538059 15 C 1.293832 4.921072 6.448703 8.841483 2.524844 16 C 5.498296 4.074237 4.237977 12.852543 2.558660 17 C 5.430873 3.614862 4.528164 12.092978 2.539440 18 C 1.375147 6.044684 7.792505 6.845608 4.382227 19 C 6.820981 4.963680 4.701164 14.137779 3.846536 20 C 6.765933 4.582415 4.965880 13.439145 3.828558 21 C 6.060136 2.197218 1.319437 12.415160 3.519535 22 C 2.308266 6.444884 7.889260 7.756890 4.737816 23 C 7.342246 5.152165 5.027047 14.379172 4.311112 24 C 2.445947 6.802181 8.711663 5.379324 5.490870 25 C 6.489477 1.320549 1.351569 11.998709 4.057552 26 C 3.731691 7.951993 9.769137 4.820246 6.768391 27 C 2.814968 6.669993 8.763966 4.822622 5.558818 28 C 4.861304 8.836707 10.742538 3.501495 7.865935 29 C 4.196094 7.698775 9.834063 3.503586 6.848643 30 C 5.051787 8.727561 10.776788 2.586532 7.905602 31 C 6.444747 9.874056 11.948011 1.159155 9.223308 32 H 3.318409 4.921193 5.907132 10.901387 2.133739 33 H 2.985788 2.712142 4.198051 9.402995 2.148451 34 H 3.949884 3.294604 3.911755 10.982098 2.193795 35 H 2.718790 5.308817 7.079710 9.189157 2.805567 36 H 4.010087 5.448758 6.768449 10.944734 2.747877 37 H 3.225028 6.382739 7.832261 10.058210 3.485085 38 H 3.773033 2.024604 4.126100 9.661817 1.926789 39 H 5.186647 3.566809 4.905365 11.372579 2.703401 40 H 7.562749 5.763728 5.178331 14.988825 4.705344 41 H 7.497761 5.193958 5.610029 13.831178 4.698599 42 H 6.362325 3.221417 2.146823 12.977293 3.912258 43 H 3.347241 7.273894 8.612719 7.729491 5.746104 44 H 7.221955 2.096436 2.142938 12.241802 4.891884 45 H 4.092404 8.317037 9.970013 5.620680 7.051850 46 H 2.430332 5.958754 8.113079 5.641334 4.787006 47 H 5.825668 9.765945 11.604344 3.480340 8.839163 48 H 4.823140 7.873988 10.074446 3.484222 7.183038 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868246 3.845098 2.480494 0.000000 16 C 3.169420 3.064102 1.389564 3.857110 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868054 18 C 3.658645 4.377684 5.854529 4.257436 2.213533 19 C 4.438144 4.369268 2.442874 4.868133 5.811506 20 C 4.706361 4.807466 2.431242 4.633203 6.121751 21 C 4.792506 2.524201 3.430299 5.995367 5.368450 22 C 3.902421 4.462683 6.132465 4.768224 2.429731 23 C 5.048332 5.069751 2.784765 5.167168 6.493392 24 C 4.915482 5.510389 6.982254 5.285696 3.572124 25 C 5.581874 3.462156 4.001742 6.490156 6.151978 26 C 6.145429 6.626789 8.271415 6.570696 4.715976 27 C 5.182513 5.790678 6.990132 5.292920 4.101858 28 C 7.329472 7.762143 9.367888 7.628167 5.958463 29 C 6.539927 7.059318 8.253785 6.554716 5.483567 30 C 7.503860 7.956020 9.365219 7.626006 6.284214 31 C 8.875243 9.282568 10.661075 8.923798 7.692958 32 H 1.090878 2.809422 2.625095 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158546 2.616623 34 H 2.714769 1.085744 2.893504 4.194699 3.000966 35 H 2.150346 4.149354 3.528117 1.086882 2.712025 36 H 2.164070 4.222768 2.686956 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728506 38 H 3.215818 2.421654 2.686499 3.747836 3.732108 39 H 3.706563 3.898855 2.123257 3.543499 4.880034 40 H 5.157408 5.039521 3.415613 5.663711 6.461517 41 H 5.580456 5.721826 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751071 6.230999 5.505683 43 H 4.934560 5.319886 7.125693 5.813692 3.485923 44 H 6.436924 4.441727 4.784917 7.210851 7.007910 45 H 6.334633 6.780275 8.538391 6.894978 4.845080 46 H 4.522985 5.212863 6.146664 4.512135 3.689292 47 H 8.269177 8.652940 10.348890 8.608953 6.854175 48 H 6.998264 7.509709 8.503016 6.866285 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740382 0.000000 19 C 1.380141 2.779848 7.964400 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188427 6.811817 4.132501 4.810808 22 C 6.622638 7.216199 1.368392 7.975541 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874298 7.707618 1.466548 9.219156 9.076530 25 C 4.522281 4.151354 7.325877 5.119933 4.784042 26 C 9.083255 9.060680 2.503737 10.444416 10.427690 27 C 8.064161 7.478008 2.472178 9.355027 8.845360 28 C 10.270707 10.044786 3.769000 11.622416 11.422488 29 C 9.377987 8.637889 3.748474 10.650262 9.992460 30 C 10.408291 9.860957 4.259105 11.721416 11.230589 31 C 11.749473 11.073408 5.686461 13.046657 12.431126 32 H 2.760821 3.816958 4.306999 3.974937 4.781518 33 H 4.116699 4.454788 3.602484 5.440110 5.705744 34 H 2.947727 4.203388 4.621999 4.235530 5.205812 35 H 4.576332 3.790129 4.033835 5.595127 4.953732 36 H 3.408767 2.926062 5.315648 4.184039 3.783259 37 H 4.576532 4.561200 4.305999 5.529203 5.512101 38 H 3.955209 2.860594 4.879349 5.003842 4.168834 39 H 3.341528 1.079702 6.513789 3.859481 2.144234 40 H 2.146752 3.858636 8.628161 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338361 4.694711 7.039733 4.004210 5.209355 43 H 7.534226 8.247871 2.209275 8.878395 9.507500 44 H 5.391296 4.667076 8.066030 5.860548 5.182446 45 H 9.207993 9.454515 2.733927 10.574687 10.798328 46 H 7.300218 6.520125 2.654666 8.544068 7.873888 47 H 11.200701 11.071986 4.642849 12.562488 12.449439 48 H 9.714077 8.717985 4.613319 10.928755 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763750 8.794374 0.000000 24 C 7.858243 2.533826 9.730172 0.000000 25 C 2.084631 7.647175 5.213026 8.084720 0.000000 26 C 8.895723 3.025000 11.030073 1.398391 9.195967 27 C 8.066141 3.762969 9.672813 1.398285 7.950571 28 C 9.966212 4.404187 12.122376 2.416914 10.061426 29 C 9.230878 4.943141 10.896726 2.417045 8.932993 30 C 10.122852 5.206367 12.067121 2.792795 9.945948 31 C 11.372123 6.610485 13.330354 4.220171 11.050879 32 H 4.770402 4.224608 4.818674 5.677301 5.910397 33 H 3.242548 3.771762 6.090677 4.619567 3.878422 34 H 2.644511 4.386059 5.191172 5.900103 4.125571 35 H 6.310422 4.835706 5.722485 4.811627 6.487972 36 H 5.977256 5.788444 4.312066 6.337259 6.423218 37 H 6.866086 4.695515 5.916390 5.335317 7.509512 38 H 3.744334 5.583931 5.055370 5.570205 3.224896 39 H 4.676433 7.180683 3.364805 7.310546 4.233833 40 H 4.580509 8.491050 2.155722 9.946763 5.813587 41 H 5.645334 9.351512 2.135856 9.737063 5.297886 42 H 1.077179 6.805490 4.890336 8.200948 3.141137 43 H 7.495850 1.076215 9.760850 2.939877 8.430381 44 H 3.125130 8.496498 5.740728 8.695997 1.076922 45 H 9.011416 2.729073 11.279737 2.155586 9.531845 46 H 7.465982 4.019540 8.764767 2.137951 7.245656 47 H 10.812171 5.065277 13.112439 3.397100 10.965729 48 H 9.584076 5.880749 11.042290 3.397311 9.067893 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111776 8.060189 7.485673 8.364495 33 H 5.684668 4.935929 6.782495 6.166489 6.994971 34 H 6.905717 6.393517 8.135155 7.704028 8.492376 35 H 6.155316 4.567240 7.079533 5.745936 6.908916 36 H 7.641654 6.262134 8.679875 7.488422 8.617467 37 H 6.510020 5.477890 7.585296 6.716330 7.679730 38 H 6.878411 5.241806 7.733336 6.315625 7.492545 39 H 8.691999 6.902673 9.568019 7.970185 9.251659 40 H 11.115102 10.188894 12.341815 11.511545 12.528680 41 H 11.112962 9.373986 12.033261 10.441318 11.732305 42 H 9.172748 8.566364 10.323588 9.787300 10.608129 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810041 8.420427 10.573025 9.292893 10.339670 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310474 3.326623 0.000000 34 H 9.860088 2.569544 1.773748 0.000000 35 H 8.144476 3.051610 4.221820 4.677296 0.000000 36 H 9.885671 2.507715 4.711260 4.520806 1.771418 37 H 8.977962 2.481678 4.887661 4.824468 1.768631 38 H 8.661140 4.021567 2.530843 3.477143 3.441561 39 H 10.395789 4.260720 4.486806 4.652137 3.443776 40 H 13.880489 4.514214 6.118361 4.702368 6.481115 41 H 12.868363 5.748884 6.554732 6.208332 5.498368 42 H 11.904260 4.686791 3.636820 2.543241 6.701902 43 H 6.621751 5.159314 4.589501 5.146990 5.893668 44 H 11.355717 6.844796 4.764699 5.173443 7.097974 45 H 4.571688 6.838861 5.867984 6.893410 6.637289 46 H 4.588434 5.533685 4.471966 5.918563 3.687608 47 H 2.665328 8.940389 7.657972 8.959227 8.104048 48 H 2.666965 8.006613 6.670102 8.255265 5.947799 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923682 4.785410 0.000000 39 H 3.030795 4.588944 2.400733 0.000000 40 H 5.012700 6.203704 5.973805 4.938234 0.000000 41 H 4.425036 6.191367 4.726531 2.496964 4.284237 42 H 6.213047 6.990954 4.555217 5.339174 4.216681 43 H 6.831246 5.669371 6.558925 8.232587 9.327587 44 H 7.099288 8.264028 3.743431 4.593952 6.582540 45 H 7.975088 6.751395 7.385566 9.197404 11.158012 46 H 5.407562 4.834023 4.361667 5.890347 9.428268 47 H 9.673622 8.510769 8.750565 10.620942 13.245286 48 H 7.710621 7.101307 6.423506 7.945976 11.846222 41 42 43 44 45 41 H 0.000000 42 H 6.129692 0.000000 43 H 10.390221 7.451977 0.000000 44 H 5.497800 4.153381 9.283147 0.000000 45 H 11.556140 9.167824 2.260223 10.223798 0.000000 46 H 8.356579 8.027249 4.769053 7.688106 4.279919 47 H 13.081585 11.124432 4.703253 11.485174 2.451354 48 H 10.378817 10.227817 6.322893 9.316727 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458926823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060607566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2805 2612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000003512 -0.000002117 2 9 0.000000213 -0.000003795 -0.000001330 3 9 0.000000383 -0.000000411 -0.000001578 4 8 -0.000000049 0.000001462 0.000000527 5 7 -0.000000816 -0.000001952 0.000002930 6 7 0.000000323 0.000000126 -0.000001276 7 7 -0.000001003 -0.000000214 0.000003951 8 7 -0.000001289 -0.000002513 0.000004984 9 7 -0.000000263 0.000005681 0.000001794 10 6 0.000000038 -0.000000368 -0.000000195 11 6 0.000000532 -0.000000683 -0.000002183 12 6 -0.000000399 -0.000002005 0.000001263 13 6 0.000000111 -0.000000390 -0.000000573 14 6 0.000000937 0.000001045 -0.000003452 15 6 0.000000416 -0.000001016 -0.000001755 16 6 0.000000198 -0.000002112 -0.000001163 17 6 0.000000143 0.000001311 -0.000000370 18 6 0.000000220 -0.000000531 -0.000001056 19 6 0.000000296 -0.000002141 -0.000001492 20 6 0.000000212 0.000001319 -0.000000699 21 6 -0.000001040 -0.000003273 0.000003449 22 6 0.000000282 -0.000002565 -0.000001394 23 6 0.000000326 -0.000000392 -0.000001247 24 6 0.000000182 0.000000725 -0.000000473 25 6 -0.000001393 -0.000000707 0.000005091 26 6 0.000000151 0.000000092 -0.000000398 27 6 0.000000115 0.000002725 -0.000000007 28 6 -0.000000023 0.000001341 0.000000123 29 6 0.000000056 0.000003984 0.000000703 30 6 -0.000000038 0.000003326 0.000000685 31 6 -0.000000268 0.000004562 0.000001334 32 1 0.000000627 -0.000002030 -0.000002763 33 1 -0.000000495 -0.000001721 0.000001713 34 1 -0.000000283 -0.000003468 0.000000592 35 1 0.000000803 0.000002357 -0.000002797 36 1 0.000000998 0.000001360 -0.000003685 37 1 0.000001260 0.000000760 -0.000004833 38 1 -0.000000447 0.000001483 0.000001912 39 1 0.000000084 0.000002656 0.000000063 40 1 0.000000369 -0.000003504 -0.000001906 41 1 0.000000230 0.000002677 -0.000000534 42 1 -0.000000890 -0.000004670 0.000002779 43 1 0.000000230 -0.000003492 -0.000001365 44 1 -0.000001594 0.000000355 0.000006230 45 1 0.000000146 -0.000001432 -0.000000771 46 1 0.000000117 0.000003222 -0.000000002 47 1 -0.000000044 0.000000824 0.000000246 48 1 -0.000000071 0.000005505 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 8.19D-12 DEPred=-2.37D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.27222348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 -0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96976 D34 -0.81956 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00000 1.23091 D36 1.18633 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94665 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00000 0.00001 0.00001 1.85360 D64 -1.27819 0.00000 0.00000 0.00001 0.00001 -1.27818 D65 -2.27090 0.00000 0.00000 0.00001 0.00001 -2.27089 D66 0.88051 0.00000 0.00000 0.00001 0.00001 0.88052 D67 -0.17796 0.00000 0.00000 0.00001 0.00001 -0.17795 D68 2.97345 0.00000 0.00000 0.00001 0.00001 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00003 0.00003 -3.03717 D90 0.10460 0.00000 0.00000 0.00003 0.00003 0.10463 D91 0.10996 0.00000 0.00000 0.00003 0.00003 0.10999 D92 -3.03143 0.00000 0.00000 0.00003 0.00003 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.866703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589727 2.604819 2 9 0 -3.553214 -0.922579 1.742784 3 9 0 -6.929468 -0.949143 -1.488819 4 8 0 -0.781922 0.296175 -1.225491 5 7 0 -2.162964 1.985911 0.796599 6 7 0 1.557650 -1.052119 0.242965 7 7 0 -1.952315 2.722400 -0.314887 8 7 0 -3.770009 3.465086 0.788670 9 7 0 8.637560 0.813700 -1.740346 10 6 0 -1.499929 -0.193390 -0.121940 11 6 0 -0.867509 -1.557390 0.270766 12 6 0 -1.362010 0.809635 1.042961 13 6 0 -2.968105 -0.399163 -0.485152 14 6 0 -0.773078 -2.484145 -0.937951 15 6 0 0.486263 -1.378410 0.890782 16 6 0 -3.928670 -0.756606 0.453165 17 6 0 -3.409641 -0.235978 -1.795243 18 6 0 2.649080 -0.943734 1.072460 19 6 0 -5.261913 -0.947331 0.151709 20 6 0 -4.738700 -0.418098 -2.151157 21 6 0 -3.256408 2.432412 1.429537 22 6 0 2.388545 -1.197891 2.391559 23 6 0 -5.642525 -0.770701 -1.166591 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940969 3.596732 -0.270622 26 6 0 5.117474 -0.564215 1.250492 27 6 0 4.009610 -0.218091 -0.859912 28 6 0 6.324767 -0.207226 0.682290 29 6 0 5.212687 0.139700 -1.438544 30 6 0 6.379298 0.147866 -0.669335 31 6 0 7.625298 0.515430 -1.260761 32 1 0 -1.527379 -1.994833 1.021252 33 1 0 -0.315928 1.101867 1.117533 34 1 0 -1.683429 0.381063 1.987342 35 1 0 -0.090134 -2.060880 -1.669898 36 1 0 -1.751064 -2.613709 -1.398581 37 1 0 -0.399892 -3.460445 -0.633885 38 1 0 -1.005499 1.237548 -1.313774 39 1 0 -2.679804 0.034317 -2.543597 40 1 0 -5.973248 -1.219424 0.915813 41 1 0 -5.075232 -0.290685 -3.169000 42 1 0 -3.627196 1.983674 2.335884 43 1 0 3.062512 -1.175385 3.230308 44 1 0 -3.059324 4.354095 -1.027032 45 1 0 5.093028 -0.845646 2.293872 46 1 0 3.100954 -0.226679 -1.443268 47 1 0 7.228196 -0.204236 1.274661 48 1 0 5.256834 0.414219 -2.482577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531199 4.239820 6.277936 0.000000 5 N 4.945545 3.359669 6.046258 2.975119 0.000000 6 N 2.557851 5.327960 8.662612 3.073737 4.835194 7 N 5.860527 4.481379 6.295268 2.843517 1.349886 8 N 7.010920 4.495436 5.886812 4.798698 2.184174 9 N 9.332348 12.796946 15.668543 9.447727 11.156231 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549321 2.879530 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410600 2.824839 14 C 3.953264 4.165811 6.368737 2.795163 4.992179 15 C 1.744967 4.153440 7.799989 2.981801 4.283215 16 C 5.204053 1.353377 3.579548 3.718636 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238448 9.915077 4.311581 5.640451 19 C 6.511874 2.334905 2.339247 4.849052 4.315470 20 C 7.345990 4.101543 2.349503 4.125910 4.593794 21 C 5.787714 3.382629 5.783000 4.211384 1.339997 22 C 1.711771 5.983411 10.096760 5.036581 5.778990 23 C 7.455131 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608441 11.058021 5.102000 6.627961 25 C 6.977613 4.985261 6.169044 4.057947 2.083026 26 C 4.699344 8.692043 12.360453 6.455512 7.727480 27 C 4.960116 8.029111 10.981502 4.832897 6.760349 28 C 6.069808 9.960467 13.451353 7.375505 8.767240 29 C 6.275436 9.385644 12.190982 6.000435 7.924935 30 C 6.751811 10.277109 13.379022 7.184315 8.859888 31 C 8.175441 11.663974 14.630045 8.410153 10.109655 32 H 2.791836 2.402986 6.047850 3.294280 4.037420 33 H 3.250092 3.869023 7.398555 2.521121 2.072697 34 H 3.180971 2.292463 6.432267 3.337995 2.055081 35 H 4.379220 4.993500 6.931467 2.496353 5.172693 36 H 4.822953 3.996978 5.440109 3.071908 5.113217 37 H 3.908820 4.693906 7.047901 3.822059 5.900636 38 H 5.136285 4.527643 6.317093 0.971578 2.520605 39 H 6.388343 4.477896 4.487694 2.325495 3.902916 40 H 6.928412 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749120 5.421270 42 H 5.646093 2.967078 5.842497 4.860723 2.124471 43 H 2.444569 6.785608 11.052647 6.066243 6.574370 44 H 7.932420 5.979891 6.581459 4.657538 3.120478 45 H 4.431104 8.664129 12.603963 6.942962 7.931517 46 H 4.882444 7.410341 10.056510 3.923969 6.133628 47 H 6.770411 10.815450 14.444070 8.406139 9.655008 48 H 7.094787 9.861929 12.302531 6.169342 8.262967 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854516 12.937292 0.000000 10 C 3.196773 2.956977 4.400787 10.315141 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553921 12 C 3.553946 2.418860 3.593681 10.379701 1.543397 13 C 4.630222 3.287093 4.147059 11.736183 1.526371 14 C 2.979523 5.374655 6.881581 10.003986 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498292 4.074232 4.237974 12.852528 2.558660 17 C 5.430870 3.614866 4.528173 12.092968 2.539440 18 C 1.375147 6.044676 7.792492 6.845608 4.382223 19 C 6.820978 4.963676 4.701162 14.137766 3.846536 20 C 6.765931 4.582418 4.965890 13.439138 3.828558 21 C 6.060120 2.197218 1.319437 12.415106 3.519536 22 C 2.308266 6.444890 7.889258 7.756889 4.737819 23 C 7.342244 5.152165 5.027052 14.379163 4.311112 24 C 2.445947 6.802161 8.711637 5.379324 5.490862 25 C 6.489465 1.320549 1.351569 11.998653 4.057552 26 C 3.731690 7.951992 9.769130 4.820246 6.768390 27 C 2.814969 6.669940 8.763908 4.822622 5.558797 28 C 4.861303 8.836695 10.742518 3.501494 7.865929 29 C 4.196094 7.698715 9.833998 3.503585 6.848621 30 C 5.051787 8.727522 10.776742 2.586531 7.905587 31 C 6.444747 9.874010 11.947956 1.159155 9.223291 32 H 3.318410 4.921192 5.907132 10.901388 2.133739 33 H 2.985769 2.712143 4.198051 9.402950 2.148451 34 H 3.949867 3.294604 3.911755 10.982060 2.193795 35 H 2.718793 5.308817 7.079713 9.189168 2.805568 36 H 4.010091 5.448757 6.768453 10.944745 2.747877 37 H 3.225038 6.382739 7.832262 10.058236 3.485085 38 H 3.773028 2.024604 4.126101 9.661790 1.926788 39 H 5.186645 3.566816 4.905377 11.372571 2.703401 40 H 7.562746 5.763722 5.178326 14.988811 4.705344 41 H 7.497760 5.193963 5.610043 13.831174 4.698599 42 H 6.362309 3.221417 2.146823 12.977239 3.912259 43 H 3.347241 7.273901 8.612718 7.729490 5.746107 44 H 7.221944 2.096436 2.142938 12.241744 4.891883 45 H 4.092402 8.317058 9.970029 5.620680 7.051856 46 H 2.430334 5.958678 8.113002 5.641334 4.786975 47 H 5.825667 9.765944 11.604337 3.480340 8.839161 48 H 4.823141 7.873907 10.074360 3.484221 7.183010 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479931 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377672 5.854526 4.257439 2.213532 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706359 4.807468 2.431242 4.633203 6.121751 21 C 4.792505 2.524201 3.430302 5.995369 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167172 6.493391 24 C 4.915481 5.510368 6.982248 5.285702 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145427 6.626782 8.271414 6.570694 4.715975 27 C 5.182513 5.790634 6.990117 5.292938 4.101858 28 C 7.329470 7.762128 9.367883 7.628169 5.958462 29 C 6.539927 7.059272 8.253768 6.554735 5.483567 30 C 7.503859 7.955988 9.365207 7.626017 6.284214 31 C 8.875242 9.282532 10.661062 8.923810 7.692957 32 H 1.090878 2.809424 2.625092 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714767 1.085744 2.893505 4.194698 3.000959 35 H 2.150346 4.149352 3.528122 1.086882 2.712025 36 H 2.164070 4.222769 2.686960 1.088772 3.431148 37 H 2.158397 4.687330 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686496 3.747834 3.732112 39 H 3.706559 3.898858 2.123256 3.543494 4.880034 40 H 5.157410 5.039520 3.415613 5.663720 6.461515 41 H 5.580453 5.721830 3.413911 5.319527 6.971026 42 H 4.941632 2.860260 3.751075 6.231002 5.505677 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334631 6.780284 8.538395 6.894967 4.845079 46 H 4.522986 5.212804 6.146642 4.512164 3.689293 47 H 8.269176 8.652933 10.348888 8.608950 6.854174 48 H 6.998265 7.509651 8.502995 6.866311 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740381 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188435 6.811802 4.132500 4.810817 22 C 6.622636 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590343 1.383466 1.382244 24 C 7.874290 7.707615 1.466548 9.219150 9.076527 25 C 4.522276 4.151360 7.325868 5.119928 4.784047 26 C 9.083252 9.060680 2.503737 10.444413 10.427691 27 C 8.064146 7.477997 2.472178 9.355015 8.845351 28 C 10.270701 10.044785 3.769000 11.622411 11.422487 29 C 9.377971 8.637877 3.748474 10.650248 9.992450 30 C 10.408279 9.860950 4.259105 11.721406 11.230583 31 C 11.749459 11.073399 5.686460 13.046645 12.431120 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454790 3.602469 5.440109 5.705746 34 H 2.947727 4.203391 4.621983 4.235531 5.205815 35 H 4.576339 3.790132 4.033836 5.595135 4.953737 36 H 3.408777 2.926058 5.315649 4.184049 3.783259 37 H 4.576537 4.561197 4.306005 5.529208 5.512100 38 H 3.955206 2.860593 4.879349 5.003838 4.168833 39 H 3.341528 1.079702 6.513789 3.859481 2.144235 40 H 2.146752 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390154 1.079580 42 H 3.338361 4.694720 7.039716 4.004212 5.209366 43 H 7.534224 8.247873 2.209275 8.878391 9.507500 44 H 5.391290 4.667081 8.066023 5.860542 5.182450 45 H 9.207995 9.454520 2.733926 10.574687 10.798332 46 H 7.300198 6.520108 2.654665 8.544052 7.873876 47 H 11.200697 11.071987 4.642849 12.562485 12.449440 48 H 9.714056 8.717968 4.613319 10.928738 10.035601 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763755 8.794373 0.000000 24 C 7.858217 2.533826 9.730168 0.000000 25 C 2.084631 7.647179 5.213026 8.084699 0.000000 26 C 8.895714 3.025001 11.030072 1.398391 9.195965 27 C 8.066087 3.762967 9.672803 1.398286 7.950514 28 C 9.966192 4.404188 12.122374 2.416914 10.061412 29 C 9.230817 4.943139 10.896716 2.417045 8.932929 30 C 10.122808 5.206366 12.067114 2.792794 9.945905 31 C 11.372073 6.610484 13.330346 4.220170 11.050828 32 H 4.770402 4.224608 4.818670 5.677302 5.910396 33 H 3.242548 3.771764 6.090678 4.619541 3.878423 34 H 2.644511 4.386053 5.191174 5.900079 4.125571 35 H 6.310424 4.835704 5.722492 4.811631 6.487974 36 H 5.977261 5.788442 4.312071 6.337263 6.423219 37 H 6.866087 4.695513 5.916392 5.335330 7.509513 38 H 3.744335 5.583941 5.055367 5.570197 3.224897 39 H 4.676443 7.180687 3.364805 7.310544 4.233843 40 H 4.580506 8.491046 2.155721 9.946756 5.813579 41 H 5.645345 9.351513 2.135856 9.737063 5.297894 42 H 1.077179 6.805483 4.890344 8.200920 3.141137 43 H 7.495847 1.076215 9.760848 2.939877 8.430386 44 H 3.125130 8.496504 5.740727 8.695977 1.076922 45 H 9.011427 2.729075 11.279739 2.155586 9.531866 46 H 7.465911 4.019538 8.764754 2.137951 7.245578 47 H 10.812161 5.065278 13.112438 3.397100 10.965727 48 H 9.583998 5.880747 11.042277 3.397311 9.067806 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111779 8.060189 7.485675 8.364496 33 H 5.684661 4.935875 6.782477 6.166433 6.994932 34 H 6.905706 6.393476 8.135137 7.703984 8.492343 35 H 6.155312 4.567258 7.079533 5.745954 6.908924 36 H 7.641651 6.262149 8.679876 7.488438 8.617476 37 H 6.510019 5.477924 7.585302 6.716366 7.679752 38 H 6.878416 5.241774 7.733334 6.315590 7.492525 39 H 8.692002 6.902663 9.568019 7.970173 9.251653 40 H 11.115098 10.188882 12.341809 11.511532 12.528670 41 H 11.112964 9.373980 12.033261 10.441312 11.732302 42 H 9.172735 8.566311 10.323565 9.787241 10.608085 43 H 2.918230 4.306193 4.251122 5.305741 5.287653 44 H 9.810041 8.420370 10.573012 9.292827 10.339627 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310432 3.326625 0.000000 34 H 9.860052 2.569546 1.773748 0.000000 35 H 8.144486 3.051610 4.221815 4.677294 0.000000 36 H 9.885680 2.507716 4.711258 4.520808 1.771418 37 H 8.977986 2.481678 4.887658 4.824467 1.768631 38 H 8.661116 4.021567 2.530844 3.477143 3.441561 39 H 10.395781 4.260714 4.486808 4.652139 3.443775 40 H 13.880477 4.514214 6.118361 4.702369 6.481125 41 H 12.868359 5.748878 6.554734 6.208336 5.498372 42 H 11.904210 4.686791 3.636819 2.543241 6.701904 43 H 6.621749 5.159314 4.589505 5.146985 5.893666 44 H 11.355665 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838859 5.867997 6.893414 6.637277 46 H 4.588434 5.533687 4.471893 5.918510 3.687640 47 H 2.665327 8.940389 7.657964 8.959216 8.104043 48 H 2.666965 8.006616 6.670033 8.255212 5.947826 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030785 4.588939 2.400735 0.000000 40 H 5.012712 6.203711 5.973801 4.938234 0.000000 41 H 4.425032 6.191364 4.726530 2.496964 4.284237 42 H 6.213053 6.990955 4.555218 5.339184 4.216681 43 H 6.831245 5.669368 6.558936 8.232591 9.327582 44 H 7.099288 8.264029 3.743432 4.593962 6.582531 45 H 7.975078 6.751379 7.385584 9.197411 11.158012 46 H 5.407586 4.834073 4.361615 5.890331 9.428252 47 H 9.673619 8.510768 8.750570 10.620945 13.245282 48 H 7.710644 7.101354 6.423456 7.945959 11.846205 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.390222 7.451969 0.000000 44 H 5.497809 4.153381 9.283155 0.000000 45 H 11.556144 9.167831 2.260229 10.223823 0.000000 46 H 8.356569 8.027182 4.769050 7.688027 4.279918 47 H 13.081587 11.124418 4.703255 11.485174 2.451355 48 H 10.378808 10.227744 6.322890 9.316636 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466379298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068060012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000003420 -0.000002002 2 9 0.000000202 -0.000003810 -0.000001315 3 9 0.000000319 -0.000000419 -0.000001621 4 8 -0.000000153 0.000001454 0.000000543 5 7 -0.000000936 -0.000001966 0.000002937 6 7 0.000000296 0.000000297 -0.000001222 7 7 -0.000001024 -0.000000346 0.000003905 8 7 -0.000001553 -0.000002596 0.000004844 9 7 -0.000000313 0.000005627 0.000001807 10 6 0.000000085 -0.000000402 -0.000000111 11 6 0.000000494 -0.000000749 -0.000002146 12 6 -0.000000388 -0.000002056 0.000001197 13 6 0.000000139 -0.000000437 -0.000000487 14 6 0.000000921 0.000001110 -0.000003404 15 6 0.000000466 -0.000001135 -0.000001909 16 6 0.000000223 -0.000002069 -0.000001276 17 6 0.000000150 0.000001354 -0.000000353 18 6 0.000000330 -0.000000570 -0.000001088 19 6 0.000000199 -0.000002161 -0.000001588 20 6 0.000000185 0.000001352 -0.000000733 21 6 -0.000000814 -0.000003145 0.000003431 22 6 0.000000223 -0.000002565 -0.000001471 23 6 0.000000456 -0.000000425 -0.000001024 24 6 0.000000083 0.000000754 -0.000000502 25 6 -0.000001220 -0.000000596 0.000005257 26 6 0.000000001 0.000000092 -0.000000381 27 6 0.000000026 0.000002639 0.000000216 28 6 0.000000008 0.000001329 0.000000321 29 6 -0.000000149 0.000003962 0.000000514 30 6 -0.000000175 0.000003251 0.000000790 31 6 0.000000218 0.000004739 0.000001123 32 1 0.000000675 -0.000002031 -0.000002800 33 1 -0.000000520 -0.000001713 0.000001710 34 1 -0.000000276 -0.000003435 0.000000631 35 1 0.000000805 0.000002351 -0.000002810 36 1 0.000000980 0.000001353 -0.000003707 37 1 0.000001267 0.000000749 -0.000004831 38 1 -0.000000384 0.000001549 0.000001853 39 1 0.000000091 0.000002669 0.000000023 40 1 0.000000402 -0.000003513 -0.000001917 41 1 0.000000246 0.000002682 -0.000000539 42 1 -0.000000892 -0.000004702 0.000002810 43 1 0.000000211 -0.000003520 -0.000001362 44 1 -0.000001607 0.000000345 0.000006244 45 1 0.000000165 -0.000001395 -0.000000779 46 1 0.000000137 0.000003197 -0.000000025 47 1 0.000000005 0.000000842 0.000000263 48 1 -0.000000038 0.000005479 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000044 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 3.18D-12 DEPred=-6.87D-12 R=-4.64D-01 Trust test=-4.64D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.37776396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24633 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24178 0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93016 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00002 -0.00002 1.85358 D64 -1.27818 -0.00000 0.00000 -0.00002 -0.00002 -1.27820 D65 -2.27089 -0.00000 0.00000 -0.00002 -0.00002 -2.27091 D66 0.88052 -0.00000 0.00000 -0.00002 -0.00002 0.88050 D67 -0.17795 -0.00000 0.00000 -0.00002 -0.00002 -0.17797 D68 2.97346 -0.00000 0.00000 -0.00002 -0.00002 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00005 -0.00005 -3.03721 D90 0.10463 -0.00000 0.00000 -0.00005 -0.00005 0.10458 D91 0.10999 -0.00000 0.00000 -0.00005 -0.00005 0.10994 D92 -3.03140 -0.00000 0.00000 -0.00005 -0.00005 -3.03146 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.855396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589695 2.604818 2 9 0 -3.553219 -0.922615 1.742773 3 9 0 -6.929461 -0.949155 -1.488843 4 8 0 -0.781925 0.296204 -1.225473 5 7 0 -2.162990 1.985909 0.796625 6 7 0 1.557656 -1.052109 0.242961 7 7 0 -1.952335 2.722414 -0.314850 8 7 0 -3.770048 3.465070 0.788695 9 7 0 8.637586 0.813628 -1.740365 10 6 0 -1.499933 -0.193378 -0.121931 11 6 0 -0.867503 -1.557377 0.270761 12 6 0 -1.362028 0.809637 1.042980 13 6 0 -2.968106 -0.399158 -0.485152 14 6 0 -0.773068 -2.484120 -0.937964 15 6 0 0.486268 -1.378393 0.890777 16 6 0 -3.928671 -0.756625 0.453155 17 6 0 -3.409639 -0.235954 -1.795242 18 6 0 2.649085 -0.943718 1.072456 19 6 0 -5.261911 -0.947357 0.151691 20 6 0 -4.738695 -0.418078 -2.151163 21 6 0 -3.256444 2.432393 1.429555 22 6 0 2.388547 -1.197863 2.391557 23 6 0 -5.642520 -0.770707 -1.166606 24 6 0 3.943401 -0.573154 0.490914 25 6 0 -2.940996 3.596737 -0.270585 26 6 0 5.117472 -0.564156 1.250502 27 6 0 4.009633 -0.218161 -0.859936 28 6 0 6.324770 -0.207185 0.682297 29 6 0 5.212715 0.139611 -1.438572 30 6 0 6.379316 0.147832 -0.669347 31 6 0 7.625321 0.515375 -1.260777 32 1 0 -1.527369 -1.994832 1.021245 33 1 0 -0.315950 1.101876 1.117562 34 1 0 -1.683451 0.381054 1.987355 35 1 0 -0.090129 -2.060843 -1.669909 36 1 0 -1.751054 -2.613688 -1.398593 37 1 0 -0.399873 -3.460420 -0.633908 38 1 0 -1.005502 1.237578 -1.313745 39 1 0 -2.679802 0.034360 -2.543589 40 1 0 -5.973246 -1.219468 0.915789 41 1 0 -5.075224 -0.290651 -3.169005 42 1 0 -3.627239 1.983640 2.335893 43 1 0 3.062514 -1.175355 3.230306 44 1 0 -3.059349 4.354109 -1.026986 45 1 0 5.093015 -0.845524 2.293899 46 1 0 3.100986 -0.226791 -1.443305 47 1 0 7.228190 -0.204151 1.274681 48 1 0 5.256873 0.414072 -2.482619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531184 4.239820 6.277936 0.000000 5 N 4.945527 3.359679 6.046255 2.975117 0.000000 6 N 2.557852 5.327969 8.662615 3.073742 4.835215 7 N 5.860504 4.481393 6.295272 2.843517 1.349886 8 N 7.010904 4.495448 5.886803 4.798694 2.184174 9 N 9.332350 12.796973 15.668554 9.447752 11.156298 10 C 3.792616 2.867908 5.649727 1.404646 2.456152 11 C 2.831935 3.127749 6.341409 2.383654 3.809160 12 C 3.549303 2.879535 6.363943 2.397084 1.444246 13 C 4.968417 2.362206 4.123375 2.410600 2.824838 14 C 3.953273 4.165800 6.368733 2.795164 4.992178 15 C 1.744968 4.153443 7.799992 2.981796 4.283219 16 C 5.204051 1.353378 3.579548 3.718636 3.279801 17 C 6.195068 3.606891 3.604398 2.740932 3.634361 18 C 2.534874 6.238458 9.915081 4.311580 5.640467 19 C 6.511875 2.334905 2.339247 4.849052 4.315473 20 C 7.345988 4.101542 2.349503 4.125910 4.593786 21 C 5.787700 3.382641 5.782989 4.211380 1.339997 22 C 1.711771 5.983416 10.096763 5.036570 5.778988 23 C 7.455131 3.585072 1.338617 4.976660 4.853899 24 C 3.973641 7.608455 11.058026 5.102007 6.627992 25 C 6.977592 4.985276 6.169047 4.057945 2.083026 26 C 4.699343 8.692049 12.360454 6.455506 7.727481 27 C 4.960117 8.029140 10.981514 4.832931 6.760429 28 C 6.069807 9.960478 13.451356 7.375507 8.767257 29 C 6.275438 9.385675 12.190996 6.000471 7.925021 30 C 6.751812 10.277131 13.379031 7.184335 8.859943 31 C 8.175442 11.663999 14.630055 8.410176 10.109718 32 H 2.791837 2.402982 6.047857 3.294280 4.037421 33 H 3.250066 3.869026 7.398554 2.521122 2.072697 34 H 3.180960 2.292467 6.432265 3.337996 2.055081 35 H 4.379228 4.993491 6.931457 2.496353 5.172692 36 H 4.822960 3.996962 5.440102 3.071913 5.113214 37 H 3.908837 4.693896 7.047899 3.822060 5.900636 38 H 5.136262 4.527648 6.317099 0.971578 2.520603 39 H 6.388338 4.477897 4.487693 2.325495 3.902905 40 H 6.928413 2.574598 2.601859 5.816535 4.980632 41 H 8.294218 5.180873 2.587425 4.749119 5.421260 42 H 5.646085 2.967084 5.842479 4.860718 2.124471 43 H 2.444567 6.785614 11.052651 6.066232 6.574366 44 H 7.932398 5.979907 6.581465 4.657536 3.120478 45 H 4.431102 8.664125 12.603960 6.942943 7.931485 46 H 4.882448 7.410379 10.056527 3.924025 6.133740 47 H 6.770410 10.815455 14.444070 8.406133 9.655007 48 H 7.094789 9.861967 12.302549 6.169392 8.263079 6 7 8 9 10 6 N 0.000000 7 N 5.184420 0.000000 8 N 7.006223 2.252428 0.000000 9 N 7.585509 10.854583 12.937375 0.000000 10 C 3.196782 2.956980 4.400785 10.315167 0.000000 11 C 2.477391 4.453809 5.823916 10.000650 1.553921 12 C 3.553967 2.418860 3.593681 10.379754 1.543397 13 C 4.630228 3.287097 4.147054 11.736204 1.526371 14 C 2.979516 5.374657 6.881577 10.003969 2.538058 15 C 1.293832 4.921072 6.448704 8.841484 2.524844 16 C 5.498298 4.074242 4.237978 12.852549 2.558660 17 C 5.430874 3.614863 4.528157 12.092983 2.539440 18 C 1.375147 6.044685 7.792510 6.845609 4.382228 19 C 6.820983 4.963686 4.701164 14.137785 3.846536 20 C 6.765934 4.582417 4.965872 13.439149 3.828558 21 C 6.060142 2.197217 1.319437 12.415182 3.519534 22 C 2.308266 6.444879 7.889259 7.756891 4.737815 23 C 7.342248 5.152169 5.027043 14.379177 4.311112 24 C 2.445947 6.802186 8.711672 5.379325 5.490874 25 C 6.489481 1.320549 1.351569 11.998729 4.057553 26 C 3.731692 7.951983 9.769132 4.820247 6.768389 27 C 2.814967 6.670020 8.763996 4.822622 5.558829 28 C 4.861305 8.836703 10.742538 3.501495 7.865935 29 C 4.196094 7.698803 9.834096 3.503586 6.848654 30 C 5.051788 8.727574 10.776806 2.586532 7.905608 31 C 6.444748 9.874071 11.948032 1.159155 9.223315 32 H 3.318409 4.921195 5.907133 10.901387 2.133739 33 H 2.985796 2.712140 4.198051 9.403012 2.148451 34 H 3.949891 3.294604 3.911756 10.982113 2.193796 35 H 2.718788 5.308818 7.079707 9.189154 2.805567 36 H 4.010086 5.448761 6.768446 10.944731 2.747877 37 H 3.225025 6.382740 7.832259 10.058200 3.485085 38 H 3.773033 2.024604 4.126098 9.661826 1.926789 39 H 5.186648 3.566808 4.905357 11.372585 2.703402 40 H 7.562751 5.763735 5.178333 14.988830 4.705343 41 H 7.497762 5.193958 5.610019 13.831182 4.698599 42 H 6.362332 3.221417 2.146823 12.977316 3.912255 43 H 3.347241 7.273888 8.612718 7.729493 5.746102 44 H 7.221959 2.096436 2.142938 12.241821 4.891885 45 H 4.092406 8.317014 9.969993 5.620681 7.051843 46 H 2.430331 5.958798 8.113123 5.641334 4.787024 47 H 5.825670 9.765932 11.604335 3.480341 8.839161 48 H 4.823140 7.874030 10.074492 3.484222 7.183054 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868247 3.845099 2.480494 0.000000 16 C 3.169420 3.064102 1.389564 3.857108 4.479933 17 C 3.532277 3.652598 1.392092 3.569409 4.868055 18 C 3.658646 4.377688 5.854530 4.257436 2.213533 19 C 4.438145 4.369269 2.442874 4.868131 5.811507 20 C 4.706363 4.807464 2.431242 4.633204 6.121752 21 C 4.792506 2.524201 3.430296 5.995365 5.368451 22 C 3.902421 4.462682 6.132464 4.768225 2.429731 23 C 5.048332 5.069750 2.784765 5.167168 6.493393 24 C 4.915482 5.510396 6.982257 5.285694 3.572124 25 C 5.581875 3.462156 4.001744 6.490156 6.151978 26 C 6.145430 6.626786 8.271414 6.570701 4.715976 27 C 5.182513 5.790700 6.990141 5.292909 4.101858 28 C 7.329473 7.762144 9.367888 7.628170 5.958464 29 C 6.539927 7.059341 8.253794 6.554706 5.483567 30 C 7.503861 7.956033 9.365224 7.626003 6.284215 31 C 8.875244 9.282582 10.661081 8.923794 7.692958 32 H 1.090878 2.809423 2.625096 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158547 2.616624 34 H 2.714771 1.085744 2.893504 4.194700 3.000969 35 H 2.150346 4.149355 3.528115 1.086882 2.712026 36 H 2.164070 4.222768 2.686955 1.088772 3.431148 37 H 2.158397 4.687332 3.998658 1.088525 2.728506 38 H 3.215817 2.421652 2.686501 3.747836 3.732105 39 H 3.706565 3.898853 2.123257 3.543502 4.880035 40 H 5.157408 5.039521 3.415613 5.663708 6.461518 41 H 5.580458 5.721825 3.413911 5.319530 6.971027 42 H 4.941631 2.860260 3.751064 6.230996 5.505685 43 H 4.934560 5.319883 7.125692 5.813693 3.485923 44 H 6.436925 4.441727 4.784920 7.210851 7.007910 45 H 6.334635 6.780261 8.538386 6.894989 4.845082 46 H 4.522985 5.212897 6.146677 4.512117 3.689292 47 H 8.269179 8.652936 10.348888 8.608959 6.854176 48 H 6.998264 7.509739 8.503029 6.866270 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609494 6.740383 0.000000 19 C 1.380141 2.779848 7.964402 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188420 6.811822 4.132499 4.810801 22 C 6.622638 7.216198 1.368392 7.975542 8.487753 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874300 7.707620 1.466548 9.219158 9.076531 25 C 4.522286 4.151353 7.325879 5.119938 4.784041 26 C 9.083254 9.060678 2.503737 10.444416 10.427689 27 C 8.064169 7.478015 2.472178 9.355034 8.845365 28 C 10.270708 10.044786 3.769000 11.622417 11.422488 29 C 9.377996 8.637896 3.748475 10.650270 9.992466 30 C 10.408297 9.860961 4.259105 11.721421 11.230592 31 C 11.749479 11.073413 5.686461 13.046662 12.431130 32 H 2.760821 3.816961 4.306998 3.974939 4.781521 33 H 4.116700 4.454787 3.602489 5.440110 5.705743 34 H 2.947727 4.203387 4.622005 4.235531 5.205811 35 H 4.576329 3.790129 4.033835 5.595124 4.953731 36 H 3.408764 2.926064 5.315648 4.184036 3.783261 37 H 4.576530 4.561202 4.305998 5.529201 5.512103 38 H 3.955212 2.860596 4.879347 5.003845 4.168836 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628162 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338356 4.694702 7.039740 4.004203 5.209344 43 H 7.534226 8.247870 2.209275 8.878395 9.507499 44 H 5.391302 4.667076 8.066030 5.860555 5.182446 45 H 9.207989 9.454511 2.733927 10.574684 10.798325 46 H 7.300230 6.520136 2.654666 8.544079 7.873897 47 H 11.200700 11.071984 4.642849 12.562487 12.449438 48 H 9.714089 8.717995 4.613319 10.928765 10.035622 21 22 23 24 25 21 C 0.000000 22 C 6.780128 0.000000 23 C 4.763745 8.794374 0.000000 24 C 7.858252 2.533826 9.730174 0.000000 25 C 2.084630 7.647171 5.213028 8.084726 0.000000 26 C 8.895720 3.024999 11.030072 1.398391 9.195958 27 C 8.066170 3.762970 9.672818 1.398285 7.950599 28 C 9.966214 4.404187 12.122377 2.416915 10.061422 29 C 9.230908 4.943142 10.896732 2.417045 8.933024 30 C 10.122869 5.206367 12.067125 2.792795 9.945962 31 C 11.372144 6.610486 13.330359 4.220171 11.050896 32 H 4.770403 4.224608 4.818676 5.677301 5.910399 33 H 3.242548 3.771759 6.090676 4.619576 3.878421 34 H 2.644512 4.386060 5.191171 5.900111 4.125571 35 H 6.310420 4.835708 5.722483 4.811625 6.487971 36 H 5.977253 5.788445 4.312065 6.337258 6.423219 37 H 6.866085 4.695518 5.916390 5.335313 7.509512 38 H 3.744332 5.583924 5.055372 5.570206 3.224895 39 H 4.676425 7.180682 3.364805 7.310547 4.233828 40 H 4.580509 8.491051 2.155722 9.946765 5.813593 41 H 5.645325 9.351512 2.135856 9.737065 5.297883 42 H 1.077179 6.805493 4.890326 8.200959 3.141137 43 H 7.495851 1.076215 9.760850 2.939877 8.430376 44 H 3.125130 8.496493 5.740732 8.696002 1.076922 45 H 9.011398 2.729071 11.279734 2.155586 9.531820 46 H 7.466023 4.019542 8.764776 2.137951 7.245701 47 H 10.812164 5.065275 13.112438 3.397100 10.965716 48 H 9.584117 5.880750 11.042298 3.397311 9.067938 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711057 2.447256 2.448157 1.427377 32 H 6.800978 6.111775 8.060189 7.485672 8.364495 33 H 5.684664 4.935957 6.782496 6.166516 6.994986 34 H 6.905717 6.393538 8.135158 7.704049 8.492388 35 H 6.155321 4.567229 7.079537 5.745926 6.908913 36 H 7.641658 6.262126 8.679878 7.488413 8.617465 37 H 6.510026 5.477872 7.585299 6.716312 7.679722 38 H 6.878403 5.241823 7.733331 6.315643 7.492552 39 H 8.691998 6.902680 9.568019 7.970192 9.251663 40 H 11.115102 10.188901 12.341816 11.511553 12.528685 41 H 11.112961 9.373991 12.033261 10.441323 11.732308 42 H 9.172748 8.566392 10.323593 9.787329 10.608147 43 H 2.918226 4.306197 4.251120 5.305745 5.287655 44 H 9.810030 8.420455 10.573019 9.292924 10.339684 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310491 3.326622 0.000000 34 H 9.860103 2.569546 1.773748 0.000000 35 H 8.144473 3.051610 4.221822 4.677298 0.000000 36 H 9.885668 2.507715 4.711260 4.520806 1.771418 37 H 8.977953 2.481678 4.887661 4.824470 1.768631 38 H 8.661148 4.021567 2.530841 3.477142 3.441561 39 H 10.395794 4.260724 4.486804 4.652136 3.443777 40 H 13.880495 4.514215 6.118362 4.702369 6.481112 41 H 12.868366 5.748888 6.554730 6.208331 5.498368 42 H 11.904282 4.686790 3.636821 2.543241 6.701898 43 H 6.621752 5.159313 4.589497 5.146991 5.893670 44 H 11.355734 6.844799 4.764698 5.173443 7.097973 45 H 4.571688 6.838863 5.867967 6.893399 6.637300 46 H 4.588434 5.533683 4.472007 5.918593 3.687588 47 H 2.665328 8.940390 7.657966 8.959224 8.104054 48 H 2.666966 8.006611 6.670138 8.255293 5.947784 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923684 4.785410 0.000000 39 H 3.030799 4.588948 2.400735 0.000000 40 H 5.012696 6.203701 5.973808 4.938234 0.000000 41 H 4.425039 6.191370 4.726532 2.496964 4.284237 42 H 6.213041 6.990951 4.555213 5.339164 4.216676 43 H 6.831247 5.669373 6.558918 8.232585 9.327588 44 H 7.099290 8.264029 3.743431 4.593949 6.582548 45 H 7.975098 6.751412 7.385549 9.197400 11.158009 46 H 5.407547 4.833994 4.361698 5.890359 9.428278 47 H 9.673628 8.510778 8.750555 10.620940 13.245285 48 H 7.710608 7.101281 6.423533 7.945986 11.846232 41 42 43 44 45 41 H 0.000000 42 H 6.129679 0.000000 43 H 10.390220 7.451980 0.000000 44 H 5.497799 4.153381 9.283141 0.000000 45 H 11.556137 9.167811 2.260218 10.223771 0.000000 46 H 8.356586 8.027288 4.769056 7.688153 4.279919 47 H 13.081583 11.124429 4.703251 11.485158 2.451353 48 H 10.378824 10.227856 6.322896 9.316775 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892397 0.0624081 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2455823037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2057503792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000003529 -0.000002197 2 9 0.000000225 -0.000003815 -0.000001395 3 9 0.000000469 -0.000000413 -0.000001513 4 8 0.000000006 0.000001521 0.000000515 5 7 -0.000000550 -0.000001919 0.000002717 6 7 0.000000395 0.000000153 -0.000001285 7 7 -0.000001065 -0.000000152 0.000003991 8 7 -0.000001023 -0.000002322 0.000004974 9 7 -0.000000194 0.000005710 0.000001766 10 6 -0.000000001 -0.000000320 -0.000000330 11 6 0.000000548 -0.000000667 -0.000002080 12 6 -0.000000396 -0.000001910 0.000001314 13 6 0.000000113 -0.000000337 -0.000000743 14 6 0.000000915 0.000000979 -0.000003509 15 6 0.000000361 -0.000001065 -0.000001659 16 6 0.000000255 -0.000002111 -0.000000931 17 6 0.000000116 0.000001264 -0.000000393 18 6 0.000000160 -0.000000570 -0.000001012 19 6 0.000000405 -0.000002152 -0.000001318 20 6 0.000000336 0.000001329 -0.000000636 21 6 -0.000001329 -0.000003389 0.000003557 22 6 0.000000366 -0.000002518 -0.000001433 23 6 0.000000095 -0.000000359 -0.000001635 24 6 0.000000227 0.000000733 -0.000000379 25 6 -0.000001550 -0.000000905 0.000005060 26 6 0.000000190 0.000000082 -0.000000409 27 6 0.000000142 0.000002782 -0.000000126 28 6 -0.000000042 0.000001333 0.000000136 29 6 0.000000069 0.000003987 0.000000751 30 6 0.000000024 0.000003343 0.000000638 31 6 -0.000000465 0.000004497 0.000001424 32 1 0.000000587 -0.000002032 -0.000002762 33 1 -0.000000489 -0.000001727 0.000001733 34 1 -0.000000318 -0.000003527 0.000000601 35 1 0.000000816 0.000002377 -0.000002802 36 1 0.000001020 0.000001375 -0.000003655 37 1 0.000001258 0.000000775 -0.000004820 38 1 -0.000000476 0.000001452 0.000001890 39 1 0.000000056 0.000002641 0.000000139 40 1 0.000000289 -0.000003514 -0.000001879 41 1 0.000000218 0.000002665 -0.000000506 42 1 -0.000000921 -0.000004674 0.000002866 43 1 0.000000233 -0.000003491 -0.000001381 44 1 -0.000001548 0.000000325 0.000006235 45 1 0.000000136 -0.000001447 -0.000000805 46 1 0.000000109 0.000003219 0.000000015 47 1 -0.000000054 0.000000816 0.000000221 48 1 -0.000000069 0.000005508 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000056 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -2.32D-11 DEPred=-1.86D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.06316309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96349 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17691 0.00000 0.00000 0.00002 0.00002 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00001 -0.00001 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81956 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 -0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21342 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00000 0.00003 0.00003 1.85361 D64 -1.27820 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27091 0.00000 0.00000 0.00003 0.00003 -2.27088 D66 0.88050 0.00000 0.00000 0.00003 0.00003 0.88053 D67 -0.17797 0.00000 0.00000 0.00003 0.00003 -0.17794 D68 2.97344 0.00000 0.00000 0.00003 0.00003 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 0.00000 0.00000 0.00006 0.00006 -3.03716 D90 0.10458 0.00000 0.00000 0.00006 0.00006 0.10464 D91 0.10994 0.00000 0.00000 0.00006 0.00006 0.11000 D92 -3.03146 0.00000 0.00000 0.00007 0.00007 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00001 0.00001 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.418981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589745 2.604816 2 9 0 -3.553209 -0.922565 1.742788 3 9 0 -6.929473 -0.949137 -1.488804 4 8 0 -0.781923 0.296163 -1.225502 5 7 0 -2.162953 1.985911 0.796588 6 7 0 1.557647 -1.052122 0.242965 7 7 0 -1.952315 2.722390 -0.314907 8 7 0 -3.769988 3.465096 0.788670 9 7 0 8.637552 0.813729 -1.740332 10 6 0 -1.499927 -0.193395 -0.121947 11 6 0 -0.867511 -1.557396 0.270763 12 6 0 -1.362000 0.809634 1.042949 13 6 0 -2.968105 -0.399165 -0.485153 14 6 0 -0.773082 -2.484154 -0.937951 15 6 0 0.486260 -1.378418 0.890780 16 6 0 -3.928669 -0.756598 0.453169 17 6 0 -3.409645 -0.235988 -1.795244 18 6 0 2.649076 -0.943741 1.072461 19 6 0 -5.261913 -0.947320 0.151719 20 6 0 -4.738705 -0.418105 -2.151153 21 6 0 -3.256385 2.432424 1.429537 22 6 0 2.388542 -1.197906 2.391558 23 6 0 -5.642528 -0.770697 -1.166581 24 6 0 3.943389 -0.573157 0.490923 25 6 0 -2.940963 3.596728 -0.270636 26 6 0 5.117472 -0.564231 1.250492 27 6 0 4.009603 -0.218070 -0.859903 28 6 0 6.324765 -0.207234 0.682293 29 6 0 5.212679 0.139729 -1.438533 30 6 0 6.379292 0.147880 -0.669326 31 6 0 7.625291 0.515452 -1.260749 32 1 0 -1.527384 -1.994835 1.021250 33 1 0 -0.315917 1.101862 1.117516 34 1 0 -1.683416 0.381066 1.987333 35 1 0 -0.090134 -2.060893 -1.669898 36 1 0 -1.751067 -2.613715 -1.398584 37 1 0 -0.399900 -3.460455 -0.633883 38 1 0 -1.005502 1.237535 -1.313792 39 1 0 -2.679809 0.034299 -2.543602 40 1 0 -5.973247 -1.219404 0.915827 41 1 0 -5.075240 -0.290699 -3.168996 42 1 0 -3.627163 1.983696 2.335894 43 1 0 3.062509 -1.175402 3.230307 44 1 0 -3.059324 4.354085 -1.027050 45 1 0 5.093029 -0.845680 2.293867 46 1 0 3.100945 -0.226647 -1.443257 47 1 0 7.228195 -0.204256 1.274661 48 1 0 5.256824 0.414265 -2.482561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531208 4.239819 6.277936 0.000000 5 N 4.945553 3.359663 6.046259 2.975120 0.000000 6 N 2.557851 5.327954 8.662612 3.073736 4.835184 7 N 5.860540 4.481369 6.295256 2.843515 1.349886 8 N 7.010924 4.495431 5.886823 4.798704 2.184174 9 N 9.332348 12.796933 15.668543 9.447721 11.156203 10 C 3.792632 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383656 3.809158 12 C 3.549329 2.879528 6.363946 2.397085 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824840 14 C 3.953260 4.165817 6.368742 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204051 1.353377 3.579548 3.718636 3.279794 17 C 6.195072 3.606891 3.604398 2.740933 3.634374 18 C 2.534874 6.238440 9.915076 4.311584 5.640442 19 C 6.511870 2.334905 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593797 21 C 5.787716 3.382629 5.783014 4.211390 1.339997 22 C 1.711771 5.983404 10.096757 5.036588 5.778990 23 C 7.455128 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608431 11.058020 5.102000 6.627946 25 C 6.977623 4.985251 6.169038 4.057949 2.083026 26 C 4.699344 8.692035 12.360453 6.455516 7.727473 27 C 4.960115 8.029099 10.981501 4.832889 6.760321 28 C 6.069808 9.960457 13.451353 7.375507 8.767228 29 C 6.275435 9.385631 12.190982 6.000426 7.924904 30 C 6.751811 10.277097 13.379022 7.184311 8.859865 31 C 8.175440 11.663961 14.630045 8.410148 10.109629 32 H 2.791835 2.402988 6.047845 3.294280 4.037420 33 H 3.250105 3.869021 7.398556 2.521120 2.072698 34 H 3.180973 2.292462 6.432269 3.337995 2.055081 35 H 4.379216 4.993506 6.931476 2.496352 5.172693 36 H 4.822950 3.996989 5.440115 3.071903 5.113217 37 H 3.908813 4.693911 7.047903 3.822059 5.900636 38 H 5.136299 4.527640 6.317088 0.971578 2.520608 39 H 6.388345 4.477896 4.487694 2.325496 3.902922 40 H 6.928407 2.574600 2.601857 5.816535 4.980623 41 H 8.294218 5.180873 2.587425 4.749120 5.421275 42 H 5.646090 2.967086 5.842524 4.860731 2.124471 43 H 2.444569 6.785600 11.052643 6.066251 6.574370 44 H 7.932432 5.979879 6.581446 4.657539 3.120478 45 H 4.431104 8.664123 12.603962 6.942969 7.931520 46 H 4.882443 7.410327 10.056508 3.923953 6.133591 47 H 6.770411 10.815442 14.444070 8.406142 9.655001 48 H 7.094787 9.861915 12.302531 6.169328 8.262928 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006193 2.252427 0.000000 9 N 7.585508 10.854497 12.937258 0.000000 10 C 3.196769 2.956973 4.400791 10.315132 0.000000 11 C 2.477391 4.453805 5.823918 10.000648 1.553921 12 C 3.553934 2.418860 3.593681 10.379678 1.543397 13 C 4.630220 3.287084 4.147066 11.736178 1.526371 14 C 2.979526 5.374651 6.881587 10.003993 2.538059 15 C 1.293832 4.921073 6.448698 8.841483 2.524844 16 C 5.498288 4.074220 4.237976 12.852520 2.558660 17 C 5.430870 3.614859 4.528188 12.092968 2.539440 18 C 1.375147 6.044676 7.792482 6.845608 4.382221 19 C 6.820975 4.963663 4.701166 14.137761 3.846535 20 C 6.765931 4.582410 4.965906 13.439139 3.828558 21 C 6.060108 2.197218 1.319437 12.415071 3.519541 22 C 2.308266 6.444899 7.889254 7.756889 4.737820 23 C 7.342244 5.152153 5.027063 14.379162 4.311112 24 C 2.445947 6.802155 8.711620 5.379324 5.490857 25 C 6.489459 1.320549 1.351569 11.998629 4.057551 26 C 3.731689 7.951996 9.769120 4.820246 6.768388 27 C 2.814969 6.669917 8.763877 4.822622 5.558786 28 C 4.861302 8.836694 10.742502 3.501494 7.865926 29 C 4.196095 7.698690 9.833962 3.503586 6.848610 30 C 5.051787 8.727508 10.776714 2.586532 7.905580 31 C 6.444747 9.873993 11.947925 1.159155 9.223283 32 H 3.318410 4.921189 5.907133 10.901389 2.133739 33 H 2.985754 2.712148 4.198049 9.402921 2.148450 34 H 3.949853 3.294604 3.911754 10.982034 2.193795 35 H 2.718795 5.308815 7.079720 9.189174 2.805569 36 H 4.010093 5.448750 6.768461 10.944751 2.747876 37 H 3.225046 6.382735 7.832267 10.058252 3.485085 38 H 3.773030 2.024604 4.126107 9.661782 1.926788 39 H 5.186646 3.566814 4.905394 11.372573 2.703401 40 H 7.562744 5.763709 5.178326 14.988805 4.705344 41 H 7.497761 5.193956 5.610062 13.831178 4.698599 42 H 6.362294 3.221417 2.146823 12.977198 3.912268 43 H 3.347241 7.273912 8.612714 7.729489 5.746109 44 H 7.221941 2.096436 2.142938 12.241723 4.891881 45 H 4.092401 8.317073 9.970029 5.620681 7.051858 46 H 2.430334 5.958643 8.112964 5.641335 4.786960 47 H 5.825667 9.765949 11.604325 3.480339 8.839160 48 H 4.823142 7.873871 10.074317 3.484221 7.182996 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169422 3.064100 1.389564 3.857122 4.479929 17 C 3.532271 3.652604 1.392092 3.569406 4.868053 18 C 3.658645 4.377662 5.854524 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706357 4.807470 2.431242 4.633204 6.121750 21 C 4.792508 2.524201 3.430312 5.995376 5.368442 22 C 3.902421 4.462682 6.132465 4.768221 2.429732 23 C 5.048330 5.069753 2.784766 5.167177 6.493390 24 C 4.915481 5.510353 6.982245 5.285706 3.572124 25 C 5.581873 3.462156 4.001739 6.490157 6.151977 26 C 6.145427 6.626774 8.271413 6.570694 4.715974 27 C 5.182513 5.790608 6.990110 5.292948 4.101858 28 C 7.329470 7.762116 9.367881 7.628170 5.958462 29 C 6.539927 7.059245 8.253761 6.554745 5.483567 30 C 7.503859 7.955967 9.365203 7.626023 6.284214 31 C 8.875242 9.282509 10.661057 8.923817 7.692957 32 H 1.090879 2.809425 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714765 1.085744 2.893506 4.194697 3.000952 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728507 38 H 3.215819 2.421657 2.686492 3.747832 3.732118 39 H 3.706556 3.898861 2.123256 3.543490 4.880035 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580451 5.721832 3.413911 5.319527 6.971025 42 H 4.941637 2.860261 3.751092 6.231013 5.505672 43 H 4.934560 5.319886 7.125693 5.813688 3.485923 44 H 6.436922 4.441727 4.784909 7.210850 7.007912 45 H 6.334629 6.780284 8.538396 6.894962 4.845078 46 H 4.522986 5.212771 6.146633 4.512179 3.689293 47 H 8.269175 8.652925 10.348888 8.608950 6.854174 48 H 6.998266 7.509618 8.502986 6.866325 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402222 4.188451 6.811788 4.132509 4.810835 22 C 6.622632 7.216201 1.368392 7.975534 8.487754 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874285 7.707616 1.466548 9.219145 9.076528 25 C 4.522267 4.151362 7.325866 5.119918 4.784047 26 C 9.083248 9.060682 2.503737 10.444410 10.427693 27 C 8.064138 7.477995 2.472177 9.355009 8.845351 28 C 10.270696 10.044786 3.768999 11.622407 11.422489 29 C 9.377963 8.637874 3.748474 10.650243 9.992450 30 C 10.408272 9.860950 4.259104 11.721401 11.230584 31 C 11.749452 11.073399 5.686460 13.046640 12.431121 32 H 2.760818 3.816947 4.306999 3.974932 4.781506 33 H 4.116698 4.454791 3.602459 5.440109 5.705747 34 H 2.947728 4.203393 4.621969 4.235532 5.205817 35 H 4.576347 3.790137 4.033837 5.595143 4.953743 36 H 3.408786 2.926056 5.315651 4.184059 3.783258 37 H 4.576541 4.561195 4.306009 5.529212 5.512098 38 H 3.955202 2.860589 4.879355 5.003833 4.168828 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146752 3.858635 8.628151 1.078836 3.401843 41 H 3.827763 2.159721 8.836372 3.390154 1.079580 42 H 3.338378 4.694743 7.039697 4.004234 5.209392 43 H 7.534219 8.247875 2.209274 8.878386 9.507500 44 H 5.391279 4.667078 8.066024 5.860528 5.182444 45 H 9.207992 9.454523 2.733926 10.574684 10.798334 46 H 7.300188 6.520104 2.654665 8.544045 7.873874 47 H 11.200694 11.071990 4.642849 12.562482 12.449443 48 H 9.714047 8.717965 4.613319 10.928732 10.035601 21 22 23 24 25 21 C 0.000000 22 C 6.780116 0.000000 23 C 4.763769 8.794371 0.000000 24 C 7.858196 2.533826 9.730167 0.000000 25 C 2.084631 7.647184 5.213020 8.084690 0.000000 26 C 8.895700 3.025002 11.030072 1.398391 9.195966 27 C 8.066054 3.762967 9.672801 1.398286 7.950489 28 C 9.966172 4.404188 12.122373 2.416914 10.061407 29 C 9.230781 4.943139 10.896714 2.417045 8.932900 30 C 10.122778 5.206366 12.067113 2.792794 9.945887 31 C 11.372040 6.610483 13.330345 4.220170 11.050806 32 H 4.770405 4.224608 4.818665 5.677303 5.910394 33 H 3.242545 3.771766 6.090679 4.619523 3.878425 34 H 2.644510 4.386045 5.191176 5.900061 4.125570 35 H 6.310431 4.835702 5.722501 4.811633 6.487976 36 H 5.977271 5.788442 4.312077 6.337266 6.423217 37 H 6.866092 4.695512 5.916393 5.335339 7.509512 38 H 3.744341 5.583953 5.055362 5.570199 3.224899 39 H 4.676460 7.180690 3.364805 7.310546 4.233849 40 H 4.580511 8.491040 2.155721 9.946751 5.813567 41 H 5.645364 9.351514 2.135856 9.737065 5.297897 42 H 1.077179 6.805468 4.890370 8.200894 3.141137 43 H 7.495839 1.076215 9.760845 2.939876 8.430392 44 H 3.125130 8.496513 5.740715 8.695972 1.076922 45 H 9.011422 2.729076 11.279739 2.155586 9.531877 46 H 7.465872 4.019536 8.764751 2.137951 7.245543 47 H 10.812145 5.065278 13.112438 3.397100 10.965728 48 H 9.583955 5.880747 11.042274 3.397311 9.067767 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111780 8.060189 7.485676 8.364497 33 H 5.684652 4.935841 6.782463 6.166398 6.994906 34 H 6.905693 6.393448 8.135120 7.703956 8.492319 35 H 6.155310 4.567268 7.079533 5.745964 6.908929 36 H 7.641650 6.262157 8.679877 7.488446 8.617481 37 H 6.510021 5.477943 7.585307 6.716386 7.679765 38 H 6.878424 5.241762 7.733338 6.315577 7.492521 39 H 8.692006 6.902663 9.568024 7.970173 9.251655 40 H 11.115093 10.188875 12.341804 11.511525 12.528663 41 H 11.112968 9.373982 12.033266 10.441314 11.732306 42 H 9.172713 8.566276 10.323537 9.787202 10.608049 43 H 2.918230 4.306192 4.251122 5.305739 5.287652 44 H 9.810047 8.420348 10.573012 9.292801 10.339613 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310404 3.326628 0.000000 34 H 9.860027 2.569547 1.773748 0.000000 35 H 8.144492 3.051610 4.221810 4.677291 0.000000 36 H 9.885686 2.507716 4.711255 4.520810 1.771418 37 H 8.978001 2.481677 4.887657 4.824466 1.768631 38 H 8.661109 4.021567 2.530848 3.477145 3.441560 39 H 10.395783 4.260708 4.486809 4.652141 3.443777 40 H 13.880470 4.514212 6.118361 4.702370 6.481134 41 H 12.868363 5.748871 6.554735 6.208338 5.498378 42 H 11.904172 4.686798 3.636815 2.543240 6.701914 43 H 6.621749 5.159314 4.589509 5.146978 5.893663 44 H 11.355647 6.844791 4.764703 5.173443 7.097978 45 H 4.571688 6.838858 5.867999 6.893408 6.637270 46 H 4.588435 5.533689 4.471850 5.918478 3.687657 47 H 2.665327 8.940389 7.657955 8.959203 8.104041 48 H 2.666965 8.006618 6.669992 8.255180 5.947839 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923670 4.785409 0.000000 39 H 3.030776 4.588934 2.400732 0.000000 40 H 5.012724 6.203717 5.973796 4.938234 0.000000 41 H 4.425029 6.191361 4.726525 2.496964 4.284237 42 H 6.213071 6.990964 4.555225 5.339205 4.216699 43 H 6.831244 5.669366 6.558949 8.232595 9.327575 44 H 7.099282 8.264027 3.743433 4.593965 6.582515 45 H 7.975073 6.751373 7.385598 9.197416 11.158007 46 H 5.407598 4.834099 4.361593 5.890328 9.428245 47 H 9.673618 8.510770 8.750578 10.620950 13.245277 48 H 7.710656 7.101380 6.423435 7.945957 11.846198 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.390223 7.451952 0.000000 44 H 5.497805 4.153381 9.283165 0.000000 45 H 11.556148 9.167817 2.260231 10.223839 0.000000 46 H 8.356570 8.027143 4.769048 7.687993 4.279918 47 H 13.081592 11.124394 4.703256 11.485181 2.451355 48 H 10.378810 10.227700 6.322889 9.316598 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469899684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071580432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3398 3108. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3335 2779. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000003372 -0.000001967 2 9 0.000000193 -0.000003808 -0.000001227 3 9 0.000000242 -0.000000418 -0.000001660 4 8 -0.000000206 0.000001449 0.000000569 5 7 -0.000001077 -0.000001984 0.000002965 6 7 0.000000163 0.000000284 -0.000001228 7 7 -0.000001062 -0.000000276 0.000003828 8 7 -0.000001759 -0.000002749 0.000004774 9 7 -0.000000290 0.000005627 0.000001795 10 6 0.000000112 -0.000000410 -0.000000056 11 6 0.000000562 -0.000000771 -0.000002170 12 6 -0.000000362 -0.000002195 0.000001152 13 6 0.000000144 -0.000000449 -0.000000456 14 6 0.000000933 0.000001169 -0.000003384 15 6 0.000000456 -0.000001123 -0.000002000 16 6 0.000000301 -0.000002027 -0.000001384 17 6 0.000000102 0.000001375 -0.000000381 18 6 0.000000466 -0.000000522 -0.000001045 19 6 -0.000000016 -0.000002180 -0.000001709 20 6 0.000000193 0.000001357 -0.000000749 21 6 -0.000000738 -0.000003005 0.000003467 22 6 0.000000146 -0.000002621 -0.000001450 23 6 0.000000635 -0.000000435 -0.000000836 24 6 0.000000025 0.000000735 -0.000000571 25 6 -0.000000956 -0.000000550 0.000005320 26 6 0.000000051 0.000000110 -0.000000382 27 6 0.000000059 0.000002619 0.000000260 28 6 0.000000031 0.000001376 0.000000137 29 6 0.000000012 0.000003983 0.000000556 30 6 -0.000000108 0.000003272 0.000000784 31 6 -0.000000006 0.000004680 0.000001221 32 1 0.000000704 -0.000002041 -0.000002790 33 1 -0.000000494 -0.000001713 0.000001700 34 1 -0.000000258 -0.000003384 0.000000634 35 1 0.000000779 0.000002325 -0.000002791 36 1 0.000000962 0.000001338 -0.000003733 37 1 0.000001268 0.000000734 -0.000004839 38 1 -0.000000357 0.000001545 0.000001894 39 1 0.000000096 0.000002670 0.000000001 40 1 0.000000452 -0.000003509 -0.000001908 41 1 0.000000249 0.000002682 -0.000000533 42 1 -0.000000875 -0.000004724 0.000002779 43 1 0.000000212 -0.000003530 -0.000001350 44 1 -0.000001647 0.000000358 0.000006257 45 1 0.000000167 -0.000001401 -0.000000751 46 1 0.000000122 0.000003209 -0.000000043 47 1 -0.000000036 0.000000824 0.000000271 48 1 -0.000000068 0.000005476 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000054 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.86D-11 DEPred=-3.42D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.33788771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Quartic linear search produced a step of -0.70110. Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00001 0.00000 0.00001 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87249 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12705 D13 1.96349 -0.00000 -0.00001 -0.00000 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00000 -0.00002 -2.24633 D15 -0.17690 -0.00000 -0.00001 -0.00000 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00001 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 0.00000 -0.00001 -2.96976 D34 -0.81955 -0.00000 -0.00001 0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 0.00000 -0.00001 1.18634 D37 -2.94664 0.00000 -0.00001 0.00000 -0.00001 -2.94665 D38 -0.89617 -0.00000 -0.00001 0.00000 -0.00001 -0.89618 D39 1.28857 0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00001 0.00000 -0.00001 -3.03396 D49 0.10963 -0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 0.00000 -0.00001 -0.93016 D53 2.21343 -0.00000 -0.00001 0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 -0.00002 0.00000 -0.00002 1.85359 D64 -1.27817 -0.00000 -0.00002 0.00000 -0.00002 -1.27819 D65 -2.27088 -0.00000 -0.00002 0.00000 -0.00002 -2.27090 D66 0.88053 -0.00000 -0.00002 0.00000 -0.00002 0.88051 D67 -0.17794 -0.00000 -0.00002 0.00000 -0.00002 -0.17796 D68 2.97347 -0.00000 -0.00002 0.00000 -0.00002 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 -0.00001 -0.00000 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00004 -0.00001 -0.00005 -3.03720 D90 0.10464 -0.00000 -0.00004 -0.00000 -0.00005 0.10459 D91 0.11000 -0.00000 -0.00004 -0.00001 -0.00005 0.10995 D92 -3.03139 -0.00000 -0.00005 -0.00001 -0.00005 -3.03144 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00001 0.00000 -0.00001 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00001 -0.00000 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.159287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589717 2.604816 2 9 0 -3.553216 -0.922597 1.742779 3 9 0 -6.929466 -0.949148 -1.488828 4 8 0 -0.781925 0.296191 -1.225483 5 7 0 -2.162976 1.985910 0.796612 6 7 0 1.557653 -1.052113 0.242962 7 7 0 -1.952324 2.722408 -0.314868 8 7 0 -3.770027 3.465079 0.788684 9 7 0 8.637573 0.813668 -1.740352 10 6 0 -1.499931 -0.193384 -0.121936 11 6 0 -0.867506 -1.557384 0.270761 12 6 0 -1.362018 0.809636 1.042970 13 6 0 -2.968106 -0.399160 -0.485152 14 6 0 -0.773074 -2.484131 -0.937961 15 6 0 0.486265 -1.378403 0.890777 16 6 0 -3.928670 -0.756615 0.453161 17 6 0 -3.409642 -0.235965 -1.795242 18 6 0 2.649083 -0.943728 1.072457 19 6 0 -5.261912 -0.947344 0.151702 20 6 0 -4.738700 -0.418087 -2.151158 21 6 0 -3.256424 2.432403 1.429547 22 6 0 2.388546 -1.197884 2.391556 23 6 0 -5.642523 -0.770703 -1.166596 24 6 0 3.943397 -0.573156 0.490917 25 6 0 -2.940981 3.596735 -0.270603 26 6 0 5.117471 -0.564176 1.250500 27 6 0 4.009624 -0.218137 -0.859926 28 6 0 6.324766 -0.207195 0.682297 29 6 0 5.212704 0.139646 -1.438560 30 6 0 6.379307 0.147850 -0.669339 31 6 0 7.625310 0.515405 -1.260766 32 1 0 -1.527374 -1.994834 1.021246 33 1 0 -0.315938 1.101870 1.117547 34 1 0 -1.683439 0.381058 1.987348 35 1 0 -0.090132 -2.060859 -1.669906 36 1 0 -1.751060 -2.613696 -1.398590 37 1 0 -0.399883 -3.460431 -0.633902 38 1 0 -1.005501 1.237564 -1.313760 39 1 0 -2.679805 0.034340 -2.543593 40 1 0 -5.973247 -1.219446 0.915803 41 1 0 -5.075231 -0.290667 -3.169001 42 1 0 -3.627215 1.983658 2.335890 43 1 0 3.062514 -1.175381 3.230305 44 1 0 -3.059335 4.354103 -1.027008 45 1 0 5.093018 -0.845566 2.293891 46 1 0 3.100974 -0.226753 -1.443292 47 1 0 7.228189 -0.204175 1.274677 48 1 0 5.256858 0.414129 -2.482602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945539 3.359675 6.046258 2.975117 0.000000 6 N 2.557851 5.327964 8.662614 3.073740 4.835203 7 N 5.860518 4.481387 6.295271 2.843516 1.349886 8 N 7.010915 4.495443 5.886808 4.798695 2.184174 9 N 9.332349 12.796958 15.668551 9.447741 11.156262 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383654 3.809159 12 C 3.549315 2.879533 6.363945 2.397084 1.444246 13 C 4.968420 2.362206 4.123375 2.410600 2.824839 14 C 3.953268 4.165806 6.368735 2.795163 4.992178 15 C 1.744968 4.153441 7.799990 2.981799 4.283217 16 C 5.204052 1.353378 3.579548 3.718636 3.279800 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238452 9.915079 4.311582 5.640459 19 C 6.511874 2.334905 2.339247 4.849052 4.315472 20 C 7.345989 4.101543 2.349503 4.125910 4.593790 21 C 5.787710 3.382636 5.782995 4.211381 1.339997 22 C 1.711771 5.983413 10.096762 5.036578 5.778992 23 C 7.455131 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608447 11.058024 5.102006 6.627975 25 C 6.977606 4.985269 6.169047 4.057945 2.083026 26 C 4.699343 8.692043 12.360453 6.455509 7.727474 27 C 4.960117 8.029127 10.981511 4.832919 6.760394 28 C 6.069807 9.960469 13.451355 7.375506 8.767243 29 C 6.275437 9.385660 12.190992 6.000457 7.924982 30 C 6.751812 10.277119 13.379029 7.184327 8.859914 31 C 8.175441 11.663986 14.630052 8.410166 10.109685 32 H 2.791836 2.402984 6.047853 3.294280 4.037422 33 H 3.250082 3.869024 7.398555 2.521121 2.072697 34 H 3.180968 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993496 6.931463 2.496352 5.172691 36 H 4.822955 3.996972 5.440106 3.071910 5.113215 37 H 3.908826 4.693902 7.047900 3.822059 5.900636 38 H 5.136276 4.527646 6.317097 0.971578 2.520603 39 H 6.388341 4.477896 4.487694 2.325495 3.902911 40 H 6.928411 2.574599 2.601858 5.816535 4.980631 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646092 2.967082 5.842488 4.860720 2.124471 43 H 2.444568 6.785610 11.052649 6.066241 6.574371 44 H 7.932412 5.979900 6.581463 4.657536 3.120478 45 H 4.431102 8.664122 12.603960 6.942950 7.931491 46 H 4.882447 7.410363 10.056523 3.924005 6.133695 47 H 6.770410 10.815449 14.444069 8.406134 9.654998 48 H 7.094788 9.861951 12.302544 6.169372 8.263030 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006212 2.252428 0.000000 9 N 7.585509 10.854548 12.937331 0.000000 10 C 3.196777 2.956978 4.400785 10.315154 0.000000 11 C 2.477391 4.453808 5.823916 10.000650 1.553921 12 C 3.553955 2.418860 3.593681 10.379726 1.543397 13 C 4.630226 3.287095 4.147056 11.736195 1.526371 14 C 2.979520 5.374655 6.881579 10.003978 2.538058 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498295 4.074238 4.237977 12.852539 2.558660 17 C 5.430873 3.614865 4.528165 12.092978 2.539440 18 C 1.375147 6.044681 7.792501 6.845608 4.382226 19 C 6.820980 4.963682 4.701164 14.137777 3.846536 20 C 6.765933 4.582418 4.965881 13.439146 3.828558 21 C 6.060130 2.197218 1.319437 12.415141 3.519534 22 C 2.308266 6.444887 7.889261 7.756890 4.737818 23 C 7.342246 5.152168 5.027048 14.379172 4.311112 24 C 2.445947 6.802173 8.711654 5.379324 5.490868 25 C 6.489472 1.320549 1.351569 11.998689 4.057552 26 C 3.731691 7.951981 9.769124 4.820246 6.768388 27 C 2.814968 6.669986 8.763958 4.822622 5.558816 28 C 4.861304 8.836693 10.742521 3.501495 7.865931 29 C 4.196094 7.698764 9.834051 3.503586 6.848640 30 C 5.051788 8.727547 10.776772 2.586532 7.905599 31 C 6.444748 9.874039 11.947992 1.159155 9.223304 32 H 3.318409 4.921194 5.907133 10.901388 2.133739 33 H 2.985781 2.712142 4.198051 9.402979 2.148451 34 H 3.949878 3.294604 3.911755 10.982085 2.193796 35 H 2.718792 5.308816 7.079709 9.189162 2.805567 36 H 4.010089 5.448758 6.768449 10.944739 2.747876 37 H 3.225032 6.382739 7.832261 10.058219 3.485085 38 H 3.773031 2.024603 4.126099 9.661809 1.926789 39 H 5.186648 3.566812 4.905366 11.372581 2.703401 40 H 7.562748 5.763730 5.178331 14.988821 4.705344 41 H 7.497762 5.193961 5.610031 13.831182 4.698599 42 H 6.362320 3.221417 2.146823 12.977275 3.912257 43 H 3.347241 7.273899 8.612722 7.729491 5.746107 44 H 7.221950 2.096436 2.142938 12.241781 4.891884 45 H 4.092405 8.317025 9.969998 5.620680 7.051847 46 H 2.430331 5.958750 8.113075 5.641334 4.787005 47 H 5.825669 9.765929 11.604325 3.480340 8.839159 48 H 4.823140 7.873977 10.074435 3.484222 7.183036 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480494 0.000000 16 C 3.169420 3.064102 1.389564 3.857113 4.479931 17 C 3.532275 3.652600 1.392092 3.569407 4.868054 18 C 3.658645 4.377680 5.854529 4.257438 2.213533 19 C 4.438145 4.369269 2.442874 4.868136 5.811505 20 C 4.706361 4.807467 2.431242 4.633203 6.121751 21 C 4.792506 2.524201 3.430298 5.995367 5.368448 22 C 3.902421 4.462684 6.132465 4.768223 2.429731 23 C 5.048332 5.069751 2.784765 5.167170 6.493392 24 C 4.915482 5.510382 6.982253 5.285699 3.572124 25 C 5.581874 3.462156 4.001743 6.490156 6.151977 26 C 6.145429 6.626779 8.271413 6.570700 4.715976 27 C 5.182513 5.790671 6.990132 5.292922 4.101858 28 C 7.329472 7.762132 9.367885 7.628172 5.958463 29 C 6.539927 7.059309 8.253784 6.554719 5.483567 30 C 7.503860 7.956009 9.365217 7.626010 6.284215 31 C 8.875244 9.282555 10.661072 8.923803 7.692958 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149353 3.528118 1.086882 2.712026 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728506 38 H 3.215818 2.421652 2.686499 3.747834 3.732109 39 H 3.706562 3.898856 2.123256 3.543497 4.880035 40 H 5.157409 5.039521 3.415613 5.663715 6.461516 41 H 5.580455 5.721827 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751069 6.231000 5.505681 43 H 4.934560 5.319888 7.125694 5.813690 3.485923 44 H 6.436924 4.441727 4.784918 7.210850 7.007910 45 H 6.334634 6.780265 8.538388 6.894983 4.845081 46 H 4.522985 5.212859 6.146665 4.512135 3.689292 47 H 8.269178 8.652928 10.348887 8.608959 6.854176 48 H 6.998265 7.509700 8.503016 6.866288 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188427 6.811812 4.132500 4.810809 22 C 6.622637 7.216200 1.368392 7.975540 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707619 1.466548 9.219154 9.076531 25 C 4.522281 4.151356 7.325874 5.119934 4.784044 26 C 9.083251 9.060679 2.503737 10.444413 10.427690 27 C 8.064160 7.478010 2.472178 9.355027 8.845362 28 C 10.270703 10.044786 3.769000 11.622413 11.422488 29 C 9.377986 8.637890 3.748475 10.650261 9.992462 30 C 10.408288 9.860958 4.259105 11.721414 11.230590 31 C 11.749470 11.073408 5.686461 13.046655 12.431128 32 H 2.760820 3.816956 4.306998 3.974936 4.781516 33 H 4.116699 4.454788 3.602479 5.440110 5.705745 34 H 2.947727 4.203389 4.621994 4.235531 5.205813 35 H 4.576335 3.790130 4.033837 5.595130 4.953734 36 H 3.408771 2.926061 5.315649 4.184044 3.783259 37 H 4.576534 4.561199 4.306001 5.529205 5.512101 38 H 3.955209 2.860595 4.879349 5.003842 4.168835 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146752 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338359 4.694711 7.039728 4.004208 5.209355 43 H 7.534225 8.247873 2.209275 8.878393 9.507501 44 H 5.391297 4.667078 8.066027 5.860549 5.182449 45 H 9.207989 9.454514 2.733927 10.574683 10.798327 46 H 7.300218 6.520128 2.654666 8.544070 7.873891 47 H 11.200696 11.071985 4.642849 12.562484 12.449439 48 H 9.714076 8.717987 4.613319 10.928755 10.035617 21 22 23 24 25 21 C 0.000000 22 C 6.780128 0.000000 23 C 4.763750 8.794374 0.000000 24 C 7.858234 2.533826 9.730172 0.000000 25 C 2.084631 7.647177 5.213028 8.084712 0.000000 26 C 8.895710 3.025000 11.030072 1.398391 9.195954 27 C 8.066133 3.762969 9.672814 1.398285 7.950563 28 C 9.966197 4.404187 12.122375 2.416914 10.061410 29 C 9.230867 4.943141 10.896727 2.417045 8.932982 30 C 10.122837 5.206367 12.067121 2.792795 9.945932 31 C 11.372106 6.610485 13.330354 4.220170 11.050860 32 H 4.770403 4.224608 4.818672 5.677302 5.910398 33 H 3.242548 3.771764 6.090677 4.619558 3.878422 34 H 2.644511 4.386058 5.191172 5.900094 4.125571 35 H 6.310421 4.835706 5.722488 4.811629 6.487970 36 H 5.977257 5.788443 4.312068 6.337261 6.423218 37 H 6.866086 4.695514 5.916391 5.335321 7.509512 38 H 3.744332 5.583935 5.055371 5.570203 3.224895 39 H 4.676434 7.180686 3.364805 7.310548 4.233835 40 H 4.580508 8.491048 2.155722 9.946760 5.813587 41 H 5.645335 9.351513 2.135856 9.737066 5.297889 42 H 1.077179 6.805490 4.890335 8.200939 3.141137 43 H 7.495853 1.076215 9.760849 2.939877 8.430385 44 H 3.125130 8.496502 5.740730 8.695989 1.076922 45 H 9.011402 2.729072 11.279735 2.155586 9.531831 46 H 7.465978 4.019541 8.764770 2.137951 7.245652 47 H 10.812153 5.065276 13.112437 3.397100 10.965711 48 H 9.584065 5.880749 11.042292 3.397311 9.067882 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485673 8.364495 33 H 5.684656 4.935920 6.782481 6.166477 6.994957 34 H 6.905706 6.393510 8.135143 7.704019 8.492364 35 H 6.155320 4.567242 7.079538 5.745939 6.908920 36 H 7.641657 6.262136 8.679880 7.488424 8.617471 37 H 6.510027 5.477893 7.585304 6.716336 7.679737 38 H 6.878407 5.241804 7.733330 6.315621 7.492540 39 H 8.692000 6.902676 9.568020 7.970187 9.251661 40 H 11.115098 10.188893 12.341811 11.511544 12.528678 41 H 11.112964 9.373989 12.033262 10.441322 11.732308 42 H 9.172735 8.566356 10.323572 9.787289 10.608114 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810028 8.420420 10.573009 9.292881 10.339654 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310459 3.326624 0.000000 34 H 9.860076 2.569547 1.773748 0.000000 35 H 8.144481 3.051610 4.221817 4.677296 0.000000 36 H 9.885675 2.507715 4.711258 4.520808 1.771418 37 H 8.977970 2.481678 4.887659 4.824469 1.768631 38 H 8.661133 4.021567 2.530842 3.477142 3.441560 39 H 10.395790 4.260718 4.486806 4.652138 3.443776 40 H 13.880486 4.514214 6.118362 4.702369 6.481119 41 H 12.868366 5.748882 6.554732 6.208333 5.498370 42 H 11.904244 4.686792 3.636821 2.543241 6.701901 43 H 6.621751 5.159313 4.589505 5.146990 5.893668 44 H 11.355698 6.844797 4.764699 5.173443 7.097972 45 H 4.571688 6.838862 5.867972 6.893398 6.637294 46 H 4.588434 5.533684 4.471959 5.918558 3.687609 47 H 2.665328 8.940390 7.657957 8.959214 8.104053 48 H 2.666965 8.006613 6.670091 8.255257 5.947802 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785409 0.000000 39 H 3.030791 4.588942 2.400736 0.000000 40 H 5.012705 6.203707 5.973805 4.938234 0.000000 41 H 4.425035 6.191366 4.726532 2.496964 4.284237 42 H 6.213048 6.990954 4.555215 5.339173 4.216679 43 H 6.831245 5.669368 6.558931 8.232590 9.327584 44 H 7.099287 8.264028 3.743430 4.593955 6.582541 45 H 7.975093 6.751403 7.385561 9.197405 11.158007 46 H 5.407562 4.834024 4.361667 5.890351 9.428269 47 H 9.673627 8.510779 8.750558 10.620943 13.245281 48 H 7.710624 7.101312 6.423502 7.945979 11.846222 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.390222 7.451978 0.000000 44 H 5.497804 4.153381 9.283153 0.000000 45 H 11.556140 9.167810 2.260220 10.223785 0.000000 46 H 8.356583 8.027245 4.769054 7.688103 4.279919 47 H 13.081586 11.124414 4.703251 11.485155 2.451354 48 H 10.378822 10.227807 6.322894 9.316716 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460064702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061745463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3323 2919. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000003497 -0.000002075 2 9 0.000000210 -0.000003812 -0.000001333 3 9 0.000000402 -0.000000408 -0.000001561 4 8 -0.000000103 0.000001488 0.000000555 5 7 -0.000000688 -0.000001921 0.000002673 6 7 0.000000431 0.000000277 -0.000001271 7 7 -0.000001188 -0.000000266 0.000004026 8 7 -0.000001417 -0.000002383 0.000004884 9 7 -0.000000221 0.000005681 0.000001768 10 6 0.000000072 -0.000000359 -0.000000249 11 6 0.000000523 -0.000000697 -0.000002124 12 6 -0.000000373 -0.000001992 0.000001268 13 6 0.000000146 -0.000000369 -0.000000604 14 6 0.000000930 0.000001039 -0.000003458 15 6 0.000000338 -0.000001171 -0.000001762 16 6 0.000000247 -0.000002075 -0.000001119 17 6 0.000000117 0.000001290 -0.000000384 18 6 0.000000363 -0.000000609 -0.000001000 19 6 0.000000259 -0.000002154 -0.000001481 20 6 0.000000274 0.000001344 -0.000000675 21 6 -0.000001014 -0.000003265 0.000003563 22 6 0.000000280 -0.000002465 -0.000001550 23 6 0.000000286 -0.000000397 -0.000001301 24 6 0.000000114 0.000000751 -0.000000420 25 6 -0.000001200 -0.000000823 0.000005135 26 6 -0.000000042 -0.000000004 -0.000000441 27 6 0.000000017 0.000002738 0.000000208 28 6 -0.000000027 0.000001280 0.000000401 29 6 -0.000000215 0.000003991 0.000000517 30 6 -0.000000083 0.000003290 0.000000747 31 6 0.000000062 0.000004675 0.000001191 32 1 0.000000621 -0.000002011 -0.000002786 33 1 -0.000000517 -0.000001720 0.000001738 34 1 -0.000000299 -0.000003494 0.000000620 35 1 0.000000810 0.000002356 -0.000002799 36 1 0.000000993 0.000001363 -0.000003685 37 1 0.000001265 0.000000750 -0.000004821 38 1 -0.000000433 0.000001503 0.000001849 39 1 0.000000081 0.000002652 0.000000075 40 1 0.000000350 -0.000003504 -0.000001901 41 1 0.000000235 0.000002667 -0.000000525 42 1 -0.000000912 -0.000004702 0.000002866 43 1 0.000000188 -0.000003500 -0.000001391 44 1 -0.000001602 0.000000348 0.000006244 45 1 0.000000175 -0.000001454 -0.000000830 46 1 0.000000142 0.000003230 -0.000000011 47 1 0.000000021 0.000000803 0.000000240 48 1 -0.000000039 0.000005537 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000057 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.59D-11 DEPred=-2.16D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-8.17331223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35432 0.64568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 -0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 0.00000 2.55409 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 -0.00001 0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00001 0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00001 -0.00001 0.00000 -1.01574 D11 1.05764 0.00000 0.00001 -0.00001 0.00000 1.05764 D12 3.12705 0.00000 0.00001 -0.00001 0.00000 3.12706 D13 1.96348 0.00000 0.00001 -0.00001 0.00000 1.96348 D14 -2.24633 0.00000 0.00001 -0.00001 0.00000 -2.24633 D15 -0.17691 0.00000 0.00001 -0.00001 0.00000 -0.17691 D16 -0.02216 -0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 -0.00000 0.13165 D20 -0.00416 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 -0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 -0.00000 0.00000 1.24178 D32 -2.99094 0.00000 0.00000 -0.00000 0.00000 -2.99094 D33 -2.96976 0.00000 0.00000 -0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 -0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 -0.00000 0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 0.00000 1.18634 D37 -2.94665 0.00000 0.00000 -0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00001 -0.00000 0.00000 2.21343 D54 1.12836 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 -0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00001 -0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 -0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 -0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 -0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 -0.00000 0.00001 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03720 0.00000 0.00003 0.00001 0.00004 -3.03716 D90 0.10459 0.00000 0.00003 0.00001 0.00004 0.10463 D91 0.10995 0.00000 0.00003 0.00001 0.00004 0.10999 D92 -3.03144 0.00000 0.00003 0.00001 0.00004 -3.03140 D93 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.516222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589725 2.604819 2 9 0 -3.553214 -0.922582 1.742784 3 9 0 -6.929468 -0.949144 -1.488818 4 8 0 -0.781923 0.296176 -1.225490 5 7 0 -2.162965 1.985911 0.796599 6 7 0 1.557650 -1.052116 0.242966 7 7 0 -1.952317 2.722400 -0.314888 8 7 0 -3.770012 3.465085 0.788668 9 7 0 8.637562 0.813695 -1.740347 10 6 0 -1.499929 -0.193390 -0.121940 11 6 0 -0.867508 -1.557389 0.270766 12 6 0 -1.362010 0.809636 1.042961 13 6 0 -2.968105 -0.399163 -0.485152 14 6 0 -0.773077 -2.484144 -0.937951 15 6 0 0.486263 -1.378408 0.890782 16 6 0 -3.928670 -0.756608 0.453165 17 6 0 -3.409641 -0.235977 -1.795242 18 6 0 2.649080 -0.943732 1.072461 19 6 0 -5.261913 -0.947333 0.151709 20 6 0 -4.738701 -0.418097 -2.151156 21 6 0 -3.256410 2.432411 1.429535 22 6 0 2.388545 -1.197890 2.391559 23 6 0 -5.642525 -0.770702 -1.166590 24 6 0 3.943393 -0.573155 0.490920 25 6 0 -2.940970 3.596732 -0.270623 26 6 0 5.117474 -0.564217 1.250492 27 6 0 4.009610 -0.218088 -0.859911 28 6 0 6.324769 -0.207228 0.682290 29 6 0 5.212688 0.139702 -1.438544 30 6 0 6.379299 0.147865 -0.669335 31 6 0 7.625300 0.515426 -1.260761 32 1 0 -1.527378 -1.994834 1.021252 33 1 0 -0.315929 1.101868 1.117534 34 1 0 -1.683430 0.381064 1.987342 35 1 0 -0.090133 -2.060878 -1.669898 36 1 0 -1.751063 -2.613708 -1.398582 37 1 0 -0.399891 -3.460444 -0.633886 38 1 0 -1.005499 1.237549 -1.313773 39 1 0 -2.679805 0.034319 -2.543596 40 1 0 -5.973247 -1.219427 0.915814 41 1 0 -5.075233 -0.290684 -3.168999 42 1 0 -3.627198 1.983673 2.335883 43 1 0 3.062512 -1.175384 3.230308 44 1 0 -3.059325 4.354094 -1.027033 45 1 0 5.093029 -0.845648 2.293872 46 1 0 3.100954 -0.226675 -1.443267 47 1 0 7.228198 -0.204242 1.274660 48 1 0 5.256834 0.414222 -2.482576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531199 4.239820 6.277935 0.000000 5 N 4.945544 3.359670 6.046257 2.975118 0.000000 6 N 2.557852 5.327960 8.662612 3.073736 4.835193 7 N 5.860526 4.481381 6.295267 2.843516 1.349886 8 N 7.010919 4.495437 5.886809 4.798697 2.184174 9 N 9.332349 12.796947 15.668545 9.447730 11.156235 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549320 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362206 4.123375 2.410600 2.824839 14 C 3.953265 4.165810 6.368738 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283215 16 C 5.204052 1.353378 3.579548 3.718636 3.279797 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238447 9.915078 4.311581 5.640451 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787713 3.382631 5.782998 4.211383 1.339997 22 C 1.711771 5.983410 10.096760 5.036581 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608441 11.058022 5.102001 6.627961 25 C 6.977612 4.985263 6.169044 4.057946 2.083026 26 C 4.699343 8.692043 12.360454 6.455514 7.727482 27 C 4.960115 8.029112 10.981502 4.832898 6.760350 28 C 6.069808 9.960467 13.451355 7.375507 8.767243 29 C 6.275436 9.385645 12.190983 6.000436 7.924936 30 C 6.751811 10.277110 13.379024 7.184317 8.859891 31 C 8.175441 11.663975 14.630046 8.410156 10.109659 32 H 2.791836 2.402986 6.047851 3.294280 4.037421 33 H 3.250091 3.869023 7.398555 2.521121 2.072697 34 H 3.180971 2.292464 6.432267 3.337995 2.055081 35 H 4.379220 4.993500 6.931468 2.496353 5.172692 36 H 4.822954 3.996978 5.440110 3.071907 5.113216 37 H 3.908821 4.693905 7.047901 3.822059 5.900636 38 H 5.136284 4.527644 6.317094 0.971578 2.520604 39 H 6.388343 4.477896 4.487694 2.325495 3.902914 40 H 6.928411 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749120 5.421268 42 H 5.646093 2.967079 5.842494 4.860722 2.124471 43 H 2.444568 6.785608 11.052647 6.066244 6.574371 44 H 7.932419 5.979893 6.581458 4.657537 3.120478 45 H 4.431104 8.664129 12.603964 6.942963 7.931520 46 H 4.882444 7.410341 10.056510 3.923969 6.133627 47 H 6.770411 10.815451 14.444071 8.406141 9.655012 48 H 7.094787 9.861930 12.302532 6.169343 8.262967 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006202 2.252428 0.000000 9 N 7.585508 10.854521 12.937297 0.000000 10 C 3.196772 2.956977 4.400786 10.315143 0.000000 11 C 2.477391 4.453807 5.823916 10.000649 1.553920 12 C 3.553945 2.418860 3.593681 10.379704 1.543397 13 C 4.630222 3.287092 4.147057 11.736185 1.526371 14 C 2.979523 5.374655 6.881580 10.003985 2.538059 15 C 1.293832 4.921071 6.448700 8.841483 2.524843 16 C 5.498291 4.074233 4.237974 12.852530 2.558660 17 C 5.430871 3.614864 4.528169 12.092970 2.539440 18 C 1.375147 6.044676 7.792493 6.845608 4.382223 19 C 6.820978 4.963676 4.701161 14.137768 3.846536 20 C 6.765931 4.582416 4.965886 13.439140 3.828558 21 C 6.060119 2.197218 1.319437 12.415110 3.519535 22 C 2.308266 6.444890 7.889259 7.756890 4.737819 23 C 7.342244 5.152164 5.027049 14.379165 4.311112 24 C 2.445947 6.802162 8.711639 5.379324 5.490863 25 C 6.489464 1.320549 1.351569 11.998658 4.057552 26 C 3.731690 7.951994 9.769133 4.820246 6.768390 27 C 2.814969 6.669940 8.763908 4.822622 5.558798 28 C 4.861302 8.836698 10.742522 3.501495 7.865931 29 C 4.196094 7.698716 9.833999 3.503586 6.848622 30 C 5.051787 8.727525 10.776745 2.586532 7.905589 31 C 6.444747 9.874014 11.947961 1.159155 9.223293 32 H 3.318410 4.921193 5.907132 10.901388 2.133739 33 H 2.985768 2.712143 4.198051 9.402953 2.148450 34 H 3.949867 3.294604 3.911755 10.982063 2.193796 35 H 2.718793 5.308817 7.079712 9.189167 2.805568 36 H 4.010091 5.448756 6.768451 10.944744 2.747876 37 H 3.225039 6.382738 7.832261 10.058234 3.485085 38 H 3.773027 2.024603 4.126100 9.661793 1.926789 39 H 5.186645 3.566814 4.905373 11.372573 2.703401 40 H 7.562746 5.763723 5.178326 14.988813 4.705344 41 H 7.497760 5.193961 5.610038 13.831176 4.698599 42 H 6.362308 3.221417 2.146823 12.977243 3.912259 43 H 3.347241 7.273902 8.612720 7.729490 5.746107 44 H 7.221943 2.096436 2.142938 12.241749 4.891883 45 H 4.092402 8.317060 9.970033 5.620681 7.051857 46 H 2.430334 5.958676 8.113001 5.641334 4.786976 47 H 5.825667 9.765948 11.604342 3.480340 8.839163 48 H 4.823141 7.873908 10.074361 3.484222 7.183011 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479931 17 C 3.532274 3.652601 1.392092 3.569407 4.868054 18 C 3.658645 4.377672 5.854526 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868140 5.811504 20 C 4.706360 4.807468 2.431242 4.633204 6.121751 21 C 4.792505 2.524201 3.430300 5.995369 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167173 6.493391 24 C 4.915481 5.510369 6.982249 5.285702 3.572124 25 C 5.581873 3.462156 4.001742 6.490156 6.151976 26 C 6.145427 6.626784 8.271415 6.570693 4.715975 27 C 5.182513 5.790634 6.990117 5.292938 4.101858 28 C 7.329470 7.762130 9.367884 7.628168 5.958462 29 C 6.539927 7.059273 8.253769 6.554734 5.483567 30 C 7.503859 7.955990 9.365209 7.626016 6.284214 31 C 8.875243 9.282534 10.661064 8.923809 7.692957 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000959 35 H 2.150346 4.149352 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747834 3.732111 39 H 3.706560 3.898857 2.123256 3.543495 4.880035 40 H 5.157410 5.039520 3.415613 5.663719 6.461515 41 H 5.580454 5.721829 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751073 6.231002 5.505677 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007910 45 H 6.334630 6.780286 8.538396 6.894966 4.845079 46 H 4.522986 5.212803 6.146642 4.512164 3.689293 47 H 8.269176 8.652936 10.348890 8.608949 6.854174 48 H 6.998265 7.509652 8.502995 6.866311 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740381 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188433 6.811803 4.132500 4.810814 22 C 6.622636 7.216200 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707616 1.466548 9.219150 9.076528 25 C 4.522276 4.151358 7.325868 5.119928 4.784045 26 C 9.083252 9.060681 2.503737 10.444414 10.427691 27 C 8.064146 7.477998 2.472177 9.355015 8.845352 28 C 10.270702 10.044786 3.769000 11.622412 11.422488 29 C 9.377972 8.637878 3.748474 10.650249 9.992452 30 C 10.408280 9.860952 4.259105 11.721407 11.230585 31 C 11.749461 11.073401 5.686461 13.046647 12.431122 32 H 2.760820 3.816953 4.306999 3.974935 4.781513 33 H 4.116699 4.454789 3.602470 5.440110 5.705745 34 H 2.947728 4.203390 4.621984 4.235532 5.205814 35 H 4.576340 3.790134 4.033836 5.595136 4.953738 36 H 3.408777 2.926059 5.315650 4.184050 3.783259 37 H 4.576537 4.561198 4.306005 5.529208 5.512100 38 H 3.955207 2.860593 4.879349 5.003839 4.168833 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146752 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338360 4.694718 7.039716 4.004211 5.209362 43 H 7.534223 8.247873 2.209275 8.878391 9.507500 44 H 5.391291 4.667079 8.066023 5.860543 5.182448 45 H 9.207995 9.454521 2.733926 10.574688 10.798332 46 H 7.300198 6.520109 2.654665 8.544053 7.873876 47 H 11.200699 11.071988 4.642849 12.562486 12.449442 48 H 9.714057 8.717970 4.613319 10.928739 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763753 8.794373 0.000000 24 C 7.858218 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213025 8.084699 0.000000 26 C 8.895717 3.025001 11.030073 1.398391 9.195967 27 C 8.066087 3.762967 9.672804 1.398285 7.950514 28 C 9.966195 4.404188 12.122375 2.416914 10.061415 29 C 9.230819 4.943139 10.896717 2.417045 8.932930 30 C 10.122811 5.206366 12.067116 2.792795 9.945908 31 C 11.372077 6.610484 13.330348 4.220170 11.050832 32 H 4.770403 4.224608 4.818670 5.677302 5.910397 33 H 3.242548 3.771764 6.090678 4.619542 3.878423 34 H 2.644511 4.386054 5.191174 5.900080 4.125571 35 H 6.310424 4.835703 5.722493 4.811630 6.487973 36 H 5.977260 5.788442 4.312072 6.337263 6.423218 37 H 6.866087 4.695513 5.916392 5.335330 7.509512 38 H 3.744334 5.583940 5.055368 5.570198 3.224896 39 H 4.676440 7.180687 3.364805 7.310545 4.233839 40 H 4.580506 8.491046 2.155722 9.946756 5.813580 41 H 5.645341 9.351514 2.135856 9.737064 5.297891 42 H 1.077179 6.805484 4.890341 8.200921 3.141137 43 H 7.495849 1.076215 9.760848 2.939877 8.430386 44 H 3.125130 8.496505 5.740726 8.695978 1.076922 45 H 9.011431 2.729075 11.279740 2.155586 9.531869 46 H 7.465910 4.019537 8.764755 2.137951 7.245576 47 H 10.812165 5.065278 13.112439 3.397100 10.965732 48 H 9.583999 5.880747 11.042278 3.397311 9.067806 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111778 8.060188 7.485675 8.364496 33 H 5.684663 4.935875 6.782480 6.166434 6.994934 34 H 6.905708 6.393476 8.135139 7.703986 8.492345 35 H 6.155310 4.567258 7.079531 5.745954 6.908923 36 H 7.641650 6.262149 8.679875 7.488437 8.617475 37 H 6.510018 5.477924 7.585300 6.716366 7.679751 38 H 6.878417 5.241774 7.733335 6.315591 7.492527 39 H 8.692003 6.902664 9.568021 7.970175 9.251655 40 H 11.115099 10.188882 12.341810 11.511532 12.528671 41 H 11.112965 9.373981 12.033263 10.441313 11.732304 42 H 9.172738 8.566311 10.323568 9.787243 10.608087 43 H 2.918230 4.306193 4.251122 5.305741 5.287653 44 H 9.810044 8.420370 10.573016 9.292828 10.339630 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310435 3.326625 0.000000 34 H 9.860055 2.569547 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677294 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977985 2.481677 4.887658 4.824468 1.768631 38 H 8.661118 4.021567 2.530844 3.477143 3.441561 39 H 10.395784 4.260715 4.486807 4.652139 3.443777 40 H 13.880478 4.514214 6.118361 4.702369 6.481125 41 H 12.868361 5.748879 6.554733 6.208335 5.498374 42 H 11.904214 4.686791 3.636820 2.543241 6.701903 43 H 6.621750 5.159314 4.589505 5.146986 5.893665 44 H 11.355669 6.844795 4.764700 5.173443 7.097975 45 H 4.571689 6.838858 5.868000 6.893416 6.637275 46 H 4.588435 5.533688 4.471892 5.918509 3.687641 47 H 2.665328 8.940388 7.657967 8.959219 8.104041 48 H 2.666965 8.006616 6.670033 8.255213 5.947825 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030786 4.588940 2.400735 0.000000 40 H 5.012712 6.203710 5.973802 4.938234 0.000000 41 H 4.425033 6.191365 4.726530 2.496964 4.284237 42 H 6.213052 6.990955 4.555217 5.339181 4.216680 43 H 6.831245 5.669368 6.558936 8.232591 9.327581 44 H 7.099286 8.264028 3.743431 4.593959 6.582532 45 H 7.975077 6.751377 7.385585 9.197412 11.158012 46 H 5.407586 4.834074 4.361614 5.890332 9.428252 47 H 9.673617 8.510766 8.750572 10.620946 13.245283 48 H 7.710644 7.101354 6.423456 7.945961 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129700 0.000000 43 H 10.390222 7.451971 0.000000 44 H 5.497805 4.153381 9.283156 0.000000 45 H 11.556145 9.167835 2.260229 10.223826 0.000000 46 H 8.356570 8.027181 4.769050 7.688025 4.279918 47 H 13.081589 11.124423 4.703255 11.485179 2.451355 48 H 10.378809 10.227745 6.322890 9.316636 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466452929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068133621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000003575 -0.000002060 2 9 0.000000195 -0.000003783 -0.000001428 3 9 0.000000362 -0.000000416 -0.000001602 4 8 -0.000000089 0.000001419 0.000000528 5 7 -0.000001052 -0.000001936 0.000003101 6 7 0.000000269 0.000000104 -0.000001255 7 7 -0.000000831 -0.000000334 0.000003967 8 7 -0.000001292 -0.000002614 0.000005067 9 7 -0.000000293 0.000005650 0.000001807 10 6 0.000000020 -0.000000399 -0.000000196 11 6 0.000000470 -0.000000705 -0.000002127 12 6 -0.000000422 -0.000001956 0.000001207 13 6 0.000000084 -0.000000440 -0.000000432 14 6 0.000000930 0.000001052 -0.000003416 15 6 0.000000544 -0.000000972 -0.000001865 16 6 0.000000185 -0.000002111 -0.000001207 17 6 0.000000206 0.000001332 -0.000000324 18 6 0.000000138 -0.000000565 -0.000001119 19 6 0.000000391 -0.000002134 -0.000001494 20 6 0.000000164 0.000001341 -0.000000754 21 6 -0.000000887 -0.000003239 0.000003334 22 6 0.000000235 -0.000002523 -0.000001351 23 6 0.000000316 -0.000000426 -0.000001100 24 6 0.000000149 0.000000750 -0.000000489 25 6 -0.000001540 -0.000000600 0.000005100 26 6 0.000000221 0.000000102 -0.000000337 27 6 0.000000130 0.000002734 -0.000000055 28 6 0.000000031 0.000001390 0.000000055 29 6 0.000000107 0.000003964 0.000000700 30 6 -0.000000082 0.000003288 0.000000695 31 6 -0.000000241 0.000004597 0.000001329 32 1 0.000000655 -0.000002018 -0.000002807 33 1 -0.000000510 -0.000001712 0.000001714 34 1 -0.000000283 -0.000003454 0.000000595 35 1 0.000000814 0.000002364 -0.000002811 36 1 0.000000996 0.000001362 -0.000003684 37 1 0.000001263 0.000000763 -0.000004834 38 1 -0.000000418 0.000001538 0.000001863 39 1 0.000000104 0.000002670 0.000000024 40 1 0.000000382 -0.000003504 -0.000001935 41 1 0.000000232 0.000002683 -0.000000562 42 1 -0.000000857 -0.000004637 0.000002718 43 1 0.000000245 -0.000003498 -0.000001335 44 1 -0.000001575 0.000000360 0.000006213 45 1 0.000000133 -0.000001406 -0.000000755 46 1 0.000000112 0.000003189 0.000000003 47 1 -0.000000065 0.000000840 0.000000251 48 1 -0.000000074 0.000005464 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000041 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 2.27D-12 DEPred=-3.52D-11 R=-6.47D-02 Trust test=-6.47D-02 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.07081769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75643 0.24357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 -0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 -0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 -0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 -0.00000 0.00000 0.00000 1.93175 A15 1.93701 0.00000 -0.00000 0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 0.00000 1.95359 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 -0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 -0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 -0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 -0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 -0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 -0.00000 0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 -0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 -0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 -0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 -0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 -0.00000 0.00000 0.00000 1.05764 D12 3.12706 -0.00000 -0.00000 0.00000 0.00000 3.12706 D13 1.96348 0.00000 -0.00000 0.00000 0.00000 1.96349 D14 -2.24633 0.00000 -0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 -0.00000 -0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 -0.00000 0.00000 0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 -0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 -0.00000 0.00000 0.00000 -0.90842 D31 1.24178 0.00000 -0.00000 0.00000 0.00000 1.24179 D32 -2.99094 0.00000 -0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 -0.00000 -0.00000 0.00000 0.00000 -0.81955 D35 1.23091 -0.00000 -0.00000 0.00000 0.00000 1.23092 D36 1.18634 -0.00000 -0.00000 0.00000 0.00000 1.18634 D37 -2.94664 -0.00000 -0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 -0.00000 -0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 -0.00000 0.00000 0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 -0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 -0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 -0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 -0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 -0.00000 0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 -0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 -0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 -0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 -0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 -0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 -0.00000 0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 -0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 -0.00000 0.00000 0.00000 1.07472 D62 -1.02135 -0.00000 -0.00000 0.00000 0.00000 -1.02135 D63 1.85360 -0.00000 -0.00000 0.00000 0.00000 1.85360 D64 -1.27818 -0.00000 -0.00000 0.00000 0.00000 -1.27818 D65 -2.27089 -0.00000 -0.00000 0.00000 0.00000 -2.27089 D66 0.88052 -0.00000 -0.00000 0.00000 0.00000 0.88052 D67 -0.17795 -0.00000 -0.00000 0.00000 0.00000 -0.17795 D68 2.97346 -0.00000 -0.00000 0.00000 0.00000 2.97346 D69 0.00665 0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 -0.00001 -0.00000 -0.00001 -3.03718 D90 0.10463 -0.00000 -0.00001 -0.00000 -0.00001 0.10461 D91 0.10999 -0.00000 -0.00001 -0.00000 -0.00001 0.10998 D92 -3.03140 -0.00000 -0.00001 -0.00000 -0.00001 -3.03142 D93 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.056590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589732 2.604816 2 9 0 -3.553212 -0.922581 1.742783 3 9 0 -6.929470 -0.949141 -1.488815 4 8 0 -0.781924 0.296176 -1.225493 5 7 0 -2.162964 1.985911 0.796600 6 7 0 1.557650 -1.052118 0.242963 7 7 0 -1.952319 2.722399 -0.314888 8 7 0 -3.770008 3.465087 0.788675 9 7 0 8.637563 0.813698 -1.740342 10 6 0 -1.499929 -0.193390 -0.121942 11 6 0 -0.867509 -1.557390 0.270762 12 6 0 -1.362009 0.809635 1.042959 13 6 0 -2.968106 -0.399163 -0.485152 14 6 0 -0.773078 -2.484143 -0.937956 15 6 0 0.486263 -1.378411 0.890778 16 6 0 -3.928669 -0.756607 0.453165 17 6 0 -3.409643 -0.235977 -1.795242 18 6 0 2.649079 -0.943734 1.072459 19 6 0 -5.261913 -0.947332 0.151711 20 6 0 -4.738703 -0.418095 -2.151155 21 6 0 -3.256405 2.432412 1.429541 22 6 0 2.388544 -1.197894 2.391557 23 6 0 -5.642526 -0.770700 -1.166588 24 6 0 3.943393 -0.573156 0.490920 25 6 0 -2.940971 3.596732 -0.270620 26 6 0 5.117471 -0.564204 1.250496 27 6 0 4.009613 -0.218101 -0.859914 28 6 0 6.324766 -0.207215 0.682295 29 6 0 5.212692 0.139689 -1.438546 30 6 0 6.379300 0.147865 -0.669333 31 6 0 7.625301 0.515428 -1.260758 32 1 0 -1.527379 -1.994835 1.021248 33 1 0 -0.315927 1.101866 1.117530 34 1 0 -1.683426 0.381062 1.987341 35 1 0 -0.090133 -2.060877 -1.669902 36 1 0 -1.751064 -2.613706 -1.398587 37 1 0 -0.399892 -3.460444 -0.633892 38 1 0 -1.005501 1.237549 -1.313776 39 1 0 -2.679807 0.034320 -2.543597 40 1 0 -5.973247 -1.219425 0.915816 41 1 0 -5.075236 -0.290682 -3.168997 42 1 0 -3.627190 1.983675 2.335890 43 1 0 3.062511 -1.175390 3.230306 44 1 0 -3.059328 4.354094 -1.027029 45 1 0 5.093023 -0.845624 2.293879 46 1 0 3.100959 -0.226698 -1.443274 47 1 0 7.228192 -0.204217 1.274669 48 1 0 5.256841 0.414199 -2.482581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531201 4.239820 6.277935 0.000000 5 N 4.945546 3.359669 6.046257 2.975119 0.000000 6 N 2.557852 5.327959 8.662613 3.073738 4.835193 7 N 5.860529 4.481378 6.295264 2.843516 1.349886 8 N 7.010920 4.495437 5.886813 4.798699 2.184174 9 N 9.332349 12.796946 15.668548 9.447732 11.156233 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549322 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953264 4.165812 6.368739 2.795162 4.992179 15 C 1.744968 4.153439 7.799989 2.981802 4.283215 16 C 5.204051 1.353377 3.579548 3.718635 3.279796 17 C 6.195071 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238445 9.915078 4.311583 5.640450 19 C 6.511872 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787713 3.382632 5.783002 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036583 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608439 11.058022 5.102003 6.627960 25 C 6.977615 4.985260 6.169042 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455513 7.727473 27 C 4.960116 8.029113 10.981506 4.832904 6.760356 28 C 6.069808 9.960463 13.451355 7.375507 8.767236 29 C 6.275436 9.385645 12.190987 6.000442 7.924942 30 C 6.751811 10.277108 13.379026 7.184319 8.859889 31 C 8.175441 11.663974 14.630049 8.410158 10.109657 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250094 3.869023 7.398555 2.521121 2.072697 34 H 3.180970 2.292464 6.432268 3.337995 2.055081 35 H 4.379220 4.993502 6.931470 2.496352 5.172693 36 H 4.822953 3.996980 5.440111 3.071906 5.113216 37 H 3.908820 4.693907 7.047902 3.822059 5.900636 38 H 5.136287 4.527643 6.317093 0.971578 2.520606 39 H 6.388343 4.477896 4.487694 2.325495 3.902916 40 H 6.928408 2.574599 2.601858 5.816535 4.980626 41 H 8.294218 5.180873 2.587425 4.749119 5.421269 42 H 5.646091 2.967082 5.842502 4.860724 2.124471 43 H 2.444568 6.785604 11.052646 6.066246 6.574369 44 H 7.932422 5.979890 6.581455 4.657538 3.120478 45 H 4.431103 8.664122 12.603961 6.942960 7.931506 46 H 4.882445 7.410345 10.056516 3.923979 6.133641 47 H 6.770411 10.815445 14.444070 8.406139 9.655000 48 H 7.094788 9.861932 12.302538 6.169350 8.262978 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854522 12.937295 0.000000 10 C 3.196773 2.956977 4.400788 10.315144 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553921 12 C 3.553944 2.418860 3.593681 10.379702 1.543397 13 C 4.630223 3.287091 4.147060 11.736187 1.526371 14 C 2.979523 5.374654 6.881583 10.003986 2.538059 15 C 1.293832 4.921073 6.448700 8.841483 2.524844 16 C 5.498291 4.074230 4.237975 12.852530 2.558660 17 C 5.430872 3.614863 4.528174 12.092974 2.539440 18 C 1.375147 6.044678 7.792491 6.845608 4.382223 19 C 6.820978 4.963673 4.701164 14.137769 3.846536 20 C 6.765933 4.582414 4.965891 13.439143 3.828558 21 C 6.060119 2.197218 1.319437 12.415106 3.519537 22 C 2.308266 6.444892 7.889257 7.756890 4.737819 23 C 7.342245 5.152161 5.027053 14.379167 4.311112 24 C 2.445947 6.802163 8.711637 5.379324 5.490863 25 C 6.489465 1.320549 1.351569 11.998659 4.057552 26 C 3.731690 7.951988 9.769122 4.820246 6.768388 27 C 2.814968 6.669950 8.763916 4.822622 5.558801 28 C 4.861303 8.836693 10.742512 3.501495 7.865929 29 C 4.196094 7.698725 9.834006 3.503586 6.848625 30 C 5.051787 8.727527 10.776743 2.586532 7.905589 31 C 6.444747 9.874016 11.947959 1.159155 9.223294 32 H 3.318410 4.921192 5.907133 10.901389 2.133739 33 H 2.985767 2.712144 4.198050 9.402950 2.148450 34 H 3.949865 3.294604 3.911755 10.982059 2.193796 35 H 2.718794 5.308817 7.079715 9.189168 2.805569 36 H 4.010091 5.448755 6.768454 10.944745 2.747876 37 H 3.225040 6.382738 7.832263 10.058236 3.485085 38 H 3.773029 2.024605 4.126103 9.661795 1.926789 39 H 5.186647 3.566813 4.905379 11.372578 2.703401 40 H 7.562746 5.763720 5.178327 14.988813 4.705344 41 H 7.497762 5.193959 5.610043 13.831181 4.698599 42 H 6.362306 3.221417 2.146823 12.977237 3.912261 43 H 3.347241 7.273904 8.612717 7.729490 5.746107 44 H 7.221946 2.096436 2.142938 12.241752 4.891883 45 H 4.092403 8.317049 9.970015 5.620681 7.051852 46 H 2.430333 5.958695 8.113018 5.641334 4.786982 47 H 5.825668 9.765938 11.604326 3.480340 8.839159 48 H 4.823141 7.873922 10.074375 3.484222 7.183016 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569407 4.868054 18 C 3.658645 4.377671 5.854526 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368445 22 C 3.902421 4.462682 6.132465 4.768223 2.429731 23 C 5.048331 5.069752 2.784765 5.167174 6.493391 24 C 4.915482 5.510367 6.982249 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145428 6.626776 8.271413 6.570697 4.715975 27 C 5.182513 5.790638 6.990121 5.292936 4.101858 28 C 7.329471 7.762124 9.367883 7.628172 5.958463 29 C 6.539927 7.059276 8.253773 6.554733 5.483567 30 C 7.503860 7.955988 9.365210 7.626017 6.284214 31 C 8.875243 9.282532 10.661065 8.923811 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528123 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686496 3.747833 3.732113 39 H 3.706560 3.898858 2.123257 3.543495 4.880035 40 H 5.157410 5.039520 3.415613 5.663721 6.461514 41 H 5.580454 5.721829 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751078 6.231005 5.505676 43 H 4.934560 5.319886 7.125693 5.813690 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334632 6.780275 8.538393 6.894973 4.845079 46 H 4.522986 5.212813 6.146649 4.512158 3.689293 47 H 8.269177 8.652927 10.348887 8.608955 6.854175 48 H 6.998265 7.509658 8.503001 6.866307 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740382 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188437 6.811800 4.132503 4.810819 22 C 6.622634 7.216200 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707618 1.466548 9.219150 9.076530 25 C 4.522275 4.151359 7.325869 5.119926 4.784045 26 C 9.083249 9.060681 2.503737 10.444412 10.427692 27 C 8.064149 7.478003 2.472178 9.355018 8.845357 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377974 8.637883 3.748474 10.650252 9.992457 30 C 10.408280 9.860954 4.259105 11.721408 11.230588 31 C 11.749461 11.073404 5.686461 13.046647 12.431125 32 H 2.760819 3.816952 4.306999 3.974934 4.781511 33 H 4.116699 4.454789 3.602468 5.440109 5.705745 34 H 2.947728 4.203391 4.621980 4.235532 5.205815 35 H 4.576341 3.790135 4.033837 5.595138 4.953740 36 H 3.408779 2.926059 5.315650 4.184052 3.783260 37 H 4.576538 4.561198 4.306006 5.529209 5.512100 38 H 3.955206 2.860592 4.879351 5.003839 4.168832 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390154 1.079580 42 H 3.338366 4.694724 7.039711 4.004218 5.209370 43 H 7.534221 8.247873 2.209275 8.878389 9.507500 44 H 5.391289 4.667079 8.066025 5.860540 5.182447 45 H 9.207991 9.454519 2.733927 10.574684 10.798331 46 H 7.300203 6.520116 2.654666 8.544057 7.873883 47 H 11.200695 11.071988 4.642849 12.562483 12.449442 48 H 9.714061 8.717976 4.613319 10.928743 10.035609 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763758 8.794372 0.000000 24 C 7.858214 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213024 8.084700 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195960 27 C 8.066092 3.762968 9.672808 1.398286 7.950525 28 C 9.966185 4.404187 12.122374 2.416914 10.061408 29 C 9.230823 4.943140 10.896721 2.417045 8.932940 30 C 10.122807 5.206366 12.067118 2.792795 9.945909 31 C 11.372073 6.610484 13.330350 4.220170 11.050833 32 H 4.770404 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771764 6.090677 4.619540 3.878423 34 H 2.644511 4.386050 5.191174 5.900076 4.125571 35 H 6.310426 4.835704 5.722495 4.811631 6.487974 36 H 5.977263 5.788443 4.312073 6.337264 6.423218 37 H 6.866089 4.695514 5.916392 5.335331 7.509512 38 H 3.744337 5.583943 5.055367 5.570200 3.224898 39 H 4.676445 7.180688 3.364805 7.310547 4.233841 40 H 4.580508 8.491043 2.155721 9.946755 5.813578 41 H 5.645347 9.351514 2.135856 9.737066 5.297892 42 H 1.077179 6.805478 4.890349 8.200916 3.141137 43 H 7.495845 1.076215 9.760846 2.939877 8.430387 44 H 3.125130 8.496506 5.740723 8.695980 1.076922 45 H 9.011413 2.729074 11.279737 2.155586 9.531855 46 H 7.465923 4.019538 8.764761 2.137951 7.245595 47 H 10.812150 5.065277 13.112438 3.397100 10.965720 48 H 9.584009 5.880748 11.042283 3.397311 9.067822 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684654 4.935879 6.782472 6.166436 6.994931 34 H 6.905699 6.393478 8.135131 7.703986 8.492341 35 H 6.155315 4.567255 7.079535 5.745952 6.908925 36 H 7.641654 6.262147 8.679879 7.488436 8.617476 37 H 6.510025 5.477920 7.585306 6.716362 7.679752 38 H 6.878415 5.241782 7.733334 6.315598 7.492529 39 H 8.692004 6.902670 9.568023 7.970181 9.251658 40 H 11.115096 10.188884 12.341807 11.511534 12.528670 41 H 11.112966 9.373986 12.033265 10.441319 11.732307 42 H 9.172724 8.566315 10.323555 9.787244 10.608082 43 H 2.918229 4.306194 4.251121 5.305742 5.287653 44 H 9.810037 8.420382 10.573010 9.292840 10.339633 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310431 3.326627 0.000000 34 H 9.860051 2.569548 1.773748 0.000000 35 H 8.144487 3.051610 4.221814 4.677294 0.000000 36 H 9.885681 2.507716 4.711257 4.520810 1.771418 37 H 8.977987 2.481677 4.887658 4.824468 1.768631 38 H 8.661120 4.021567 2.530844 3.477143 3.441560 39 H 10.395788 4.260714 4.486807 4.652140 3.443778 40 H 13.880478 4.514213 6.118361 4.702370 6.481127 41 H 12.868365 5.748877 6.554733 6.208336 5.498375 42 H 11.904208 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589506 5.146982 5.893666 44 H 11.355672 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838860 5.867987 6.893403 6.637282 46 H 4.588434 5.533687 4.471903 5.918516 3.687634 47 H 2.665328 8.940389 7.657956 8.959208 8.104047 48 H 2.666965 8.006616 6.670040 8.255217 5.947821 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030784 4.588939 2.400734 0.000000 40 H 5.012715 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726529 2.496964 4.284237 42 H 6.213057 6.990958 4.555219 5.339187 4.216686 43 H 6.831245 5.669368 6.558939 8.232592 9.327578 44 H 7.099286 8.264028 3.743433 4.593960 6.582528 45 H 7.975083 6.751389 7.385579 9.197411 11.158007 46 H 5.407581 4.834064 4.361628 5.890340 9.428257 47 H 9.673623 8.510775 8.750568 10.620947 13.245279 48 H 7.710640 7.101348 6.423467 7.945968 11.846210 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.390222 7.451964 0.000000 44 H 5.497805 4.153381 9.283157 0.000000 45 H 11.556145 9.167814 2.260226 10.223813 0.000000 46 H 8.356577 8.027192 4.769051 7.688046 4.279919 47 H 13.081590 11.124405 4.703254 11.485169 2.451354 48 H 10.378816 10.227752 6.322892 9.316655 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465210140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066890889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3332 2923. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000003370 -0.000002081 2 9 0.000000215 -0.000003821 -0.000001331 3 9 0.000000375 -0.000000417 -0.000001584 4 8 -0.000000074 0.000001506 0.000000537 5 7 -0.000000827 -0.000001938 0.000002857 6 7 0.000000292 0.000000288 -0.000001253 7 7 -0.000001068 -0.000000277 0.000003912 8 7 -0.000001406 -0.000002558 0.000004896 9 7 -0.000000212 0.000005682 0.000001764 10 6 0.000000037 -0.000000358 -0.000000201 11 6 0.000000533 -0.000000730 -0.000002115 12 6 -0.000000377 -0.000002004 0.000001240 13 6 0.000000127 -0.000000400 -0.000000584 14 6 0.000000915 0.000001060 -0.000003457 15 6 0.000000417 -0.000001163 -0.000001824 16 6 0.000000233 -0.000002068 -0.000001150 17 6 0.000000135 0.000001319 -0.000000381 18 6 0.000000279 -0.000000557 -0.000001032 19 6 0.000000254 -0.000002159 -0.000001501 20 6 0.000000239 0.000001341 -0.000000700 21 6 -0.000000986 -0.000003273 0.000003506 22 6 0.000000277 -0.000002612 -0.000001431 23 6 0.000000334 -0.000000401 -0.000001239 24 6 0.000000155 0.000000745 -0.000000464 25 6 -0.000001236 -0.000000653 0.000005157 26 6 0.000000151 0.000000093 -0.000000383 27 6 0.000000108 0.000002722 0.000000021 28 6 -0.000000007 0.000001363 0.000000078 29 6 0.000000099 0.000003991 0.000000704 30 6 0.000000011 0.000003328 0.000000670 31 6 -0.000000380 0.000004535 0.000001396 32 1 0.000000643 -0.000002030 -0.000002774 33 1 -0.000000490 -0.000001727 0.000001720 34 1 -0.000000286 -0.000003476 0.000000619 35 1 0.000000802 0.000002356 -0.000002802 36 1 0.000000997 0.000001359 -0.000003691 37 1 0.000001261 0.000000763 -0.000004826 38 1 -0.000000419 0.000001494 0.000001892 39 1 0.000000071 0.000002657 0.000000072 40 1 0.000000363 -0.000003512 -0.000001900 41 1 0.000000235 0.000002676 -0.000000521 42 1 -0.000000913 -0.000004691 0.000002823 43 1 0.000000224 -0.000003514 -0.000001379 44 1 -0.000001593 0.000000349 0.000006236 45 1 0.000000145 -0.000001436 -0.000000787 46 1 0.000000106 0.000003218 -0.000000003 47 1 -0.000000058 0.000000808 0.000000244 48 1 -0.000000080 0.000005492 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000028 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 2.50D-11 DEPred=-4.06D-12 R=-6.17D+00 Trust test=-6.17D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.32260685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 -0.00000 0.00000 -0.00000 -0.00000 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00000 -0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00000 0.00000 1.85360 D64 -1.27818 0.00000 0.00000 0.00000 0.00000 -1.27818 D65 -2.27089 0.00000 0.00000 0.00000 0.00000 -2.27088 D66 0.88052 0.00000 0.00000 0.00000 0.00000 0.88052 D67 -0.17795 0.00000 0.00000 0.00000 0.00000 -0.17795 D68 2.97346 0.00000 0.00000 0.00000 0.00000 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00003 0.00003 -3.03715 D90 0.10461 0.00000 0.00000 0.00003 0.00003 0.10464 D91 0.10998 0.00000 0.00000 0.00003 0.00003 0.11001 D92 -3.03142 0.00000 0.00000 0.00003 0.00003 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.927344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589725 2.604822 2 9 0 -3.553214 -0.922576 1.742785 3 9 0 -6.929468 -0.949147 -1.488817 4 8 0 -0.781922 0.296172 -1.225492 5 7 0 -2.162964 1.985912 0.796594 6 7 0 1.557649 -1.052116 0.242968 7 7 0 -1.952315 2.722399 -0.314895 8 7 0 -3.770008 3.465087 0.788661 9 7 0 8.637558 0.813703 -1.740346 10 6 0 -1.499928 -0.193390 -0.121940 11 6 0 -0.867509 -1.557390 0.270768 12 6 0 -1.362009 0.809637 1.042958 13 6 0 -2.968105 -0.399164 -0.485152 14 6 0 -0.773078 -2.484147 -0.937946 15 6 0 0.486263 -1.378408 0.890784 16 6 0 -3.928670 -0.756605 0.453166 17 6 0 -3.409641 -0.235982 -1.795243 18 6 0 2.649080 -0.943733 1.072462 19 6 0 -5.261913 -0.947331 0.151711 20 6 0 -4.738700 -0.418103 -2.151156 21 6 0 -3.256407 2.432415 1.429531 22 6 0 2.388545 -1.197891 2.391561 23 6 0 -5.642524 -0.770704 -1.166589 24 6 0 3.943392 -0.573155 0.490922 25 6 0 -2.940968 3.596731 -0.270631 26 6 0 5.117478 -0.564236 1.250488 27 6 0 4.009605 -0.218068 -0.859905 28 6 0 6.324771 -0.207246 0.682285 29 6 0 5.212682 0.139724 -1.438538 30 6 0 6.379297 0.147868 -0.669334 31 6 0 7.625297 0.515432 -1.260760 32 1 0 -1.527379 -1.994832 1.021256 33 1 0 -0.315928 1.101869 1.117530 34 1 0 -1.683429 0.381068 1.987340 35 1 0 -0.090133 -2.060884 -1.669894 36 1 0 -1.751064 -2.613711 -1.398577 37 1 0 -0.399893 -3.460447 -0.633878 38 1 0 -1.005499 1.237545 -1.313778 39 1 0 -2.679804 0.034311 -2.543597 40 1 0 -5.973247 -1.219422 0.915816 41 1 0 -5.075232 -0.290692 -3.168999 42 1 0 -3.627195 1.983679 2.335879 43 1 0 3.062513 -1.175385 3.230309 44 1 0 -3.059323 4.354092 -1.027042 45 1 0 5.093036 -0.845686 2.293863 46 1 0 3.100946 -0.226640 -1.443257 47 1 0 7.228203 -0.204274 1.274651 48 1 0 5.256825 0.414261 -2.482566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531201 4.239820 6.277936 0.000000 5 N 4.945548 3.359669 6.046258 2.975118 0.000000 6 N 2.557852 5.327959 8.662611 3.073735 4.835191 7 N 5.860529 4.481379 6.295267 2.843516 1.349886 8 N 7.010922 4.495436 5.886812 4.798697 2.184174 9 N 9.332348 12.796944 15.668542 9.447726 11.156228 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341407 2.383655 3.809158 12 C 3.549323 2.879531 6.363945 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410600 2.824839 14 C 3.953263 4.165811 6.368738 2.795163 4.992178 15 C 1.744968 4.153439 7.799989 2.981801 4.283215 16 C 5.204053 1.353377 3.579548 3.718636 3.279796 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238447 9.915077 4.311581 5.640451 19 C 6.511874 2.334905 2.339247 4.849052 4.315470 20 C 7.345990 4.101542 2.349503 4.125910 4.593793 21 C 5.787716 3.382630 5.783000 4.211384 1.339997 22 C 1.711771 5.983411 10.096761 5.036583 5.778993 23 C 7.455131 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608440 11.058021 5.102000 6.627960 25 C 6.977616 4.985261 6.169045 4.057946 2.083026 26 C 4.699344 8.692045 12.360455 6.455517 7.727490 27 C 4.960115 8.029106 10.981499 4.832891 6.760334 28 C 6.069808 9.960469 13.451355 7.375509 8.767249 29 C 6.275435 9.385639 12.190979 6.000429 7.924921 30 C 6.751811 10.277107 13.379022 7.184314 8.859886 31 C 8.175440 11.663972 14.630044 8.410152 10.109652 32 H 2.791836 2.402986 6.047850 3.294280 4.037420 33 H 3.250095 3.869023 7.398555 2.521121 2.072698 34 H 3.180973 2.292463 6.432268 3.337995 2.055081 35 H 4.379219 4.993501 6.931468 2.496353 5.172693 36 H 4.822953 3.996979 5.440109 3.071907 5.113216 37 H 3.908819 4.693906 7.047900 3.822060 5.900635 38 H 5.136287 4.527643 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902915 40 H 6.928411 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749120 5.421270 42 H 5.646095 2.967078 5.842497 4.860722 2.124471 43 H 2.444569 6.785609 11.052648 6.066245 6.574373 44 H 7.932423 5.979891 6.581459 4.657537 3.120478 45 H 4.431104 8.664134 12.603966 6.942970 7.931538 46 H 4.882443 7.410332 10.056505 3.923954 6.133601 47 H 6.770412 10.815454 14.444073 8.406145 9.655023 48 H 7.094786 9.861922 12.302527 6.169332 8.262944 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006200 2.252428 0.000000 9 N 7.585508 10.854513 12.937288 0.000000 10 C 3.196771 2.956977 4.400786 10.315140 0.000000 11 C 2.477391 4.453807 5.823916 10.000648 1.553920 12 C 3.553943 2.418860 3.593681 10.379699 1.543397 13 C 4.630222 3.287092 4.147058 11.736182 1.526371 14 C 2.979524 5.374655 6.881581 10.003986 2.538059 15 C 1.293832 4.921071 6.448700 8.841482 2.524843 16 C 5.498291 4.074232 4.237974 12.852527 2.558660 17 C 5.430870 3.614865 4.528172 12.092967 2.539440 18 C 1.375147 6.044677 7.792492 6.845608 4.382223 19 C 6.820977 4.963676 4.701162 14.137765 3.846536 20 C 6.765931 4.582417 4.965889 13.439137 3.828558 21 C 6.060117 2.197218 1.319437 12.415102 3.519536 22 C 2.308266 6.444893 7.889261 7.756889 4.737820 23 C 7.342244 5.152164 5.027052 14.379162 4.311112 24 C 2.445947 6.802160 8.711636 5.379323 5.490862 25 C 6.489462 1.320549 1.351569 11.998649 4.057552 26 C 3.731689 7.952004 9.769142 4.820246 6.768393 27 C 2.814969 6.669923 8.763891 4.822621 5.558791 28 C 4.861302 8.836704 10.742528 3.501494 7.865932 29 C 4.196095 7.698699 9.833981 3.503585 6.848616 30 C 5.051786 8.727520 10.776739 2.586531 7.905586 31 C 6.444746 9.874007 11.947953 1.159155 9.223290 32 H 3.318410 4.921192 5.907132 10.901388 2.133739 33 H 2.985766 2.712143 4.198051 9.402947 2.148450 34 H 3.949865 3.294604 3.911755 10.982057 2.193795 35 H 2.718793 5.308817 7.079713 9.189167 2.805569 36 H 4.010091 5.448756 6.768452 10.944745 2.747876 37 H 3.225041 6.382738 7.832262 10.058238 3.485085 38 H 3.773026 2.024604 4.126101 9.661788 1.926789 39 H 5.186644 3.566815 4.905376 11.372570 2.703401 40 H 7.562745 5.763722 5.178326 14.988810 4.705344 41 H 7.497760 5.193962 5.610042 13.831173 4.698599 42 H 6.362306 3.221417 2.146823 12.977235 3.912259 43 H 3.347241 7.273905 8.612722 7.729489 5.746109 44 H 7.221942 2.096436 2.142938 12.241740 4.891883 45 H 4.092400 8.317079 9.970052 5.620681 7.051863 46 H 2.430335 5.958647 8.112972 5.641334 4.786964 47 H 5.825666 9.765960 11.604355 3.480340 8.839166 48 H 4.823142 7.873882 10.074334 3.484221 7.183002 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857117 4.479930 17 C 3.532273 3.652602 1.392092 3.569407 4.868054 18 C 3.658645 4.377672 5.854526 4.257439 2.213532 19 C 4.438145 4.369268 2.442874 4.868140 5.811504 20 C 4.706359 4.807468 2.431242 4.633204 6.121750 21 C 4.792505 2.524201 3.430301 5.995369 5.368445 22 C 3.902421 4.462685 6.132466 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167172 6.493391 24 C 4.915481 5.510367 6.982248 5.285702 3.572124 25 C 5.581873 3.462156 4.001742 6.490157 6.151976 26 C 6.145426 6.626790 8.271417 6.570689 4.715974 27 C 5.182513 5.790622 6.990112 5.292945 4.101858 28 C 7.329469 7.762134 9.367886 7.628164 5.958462 29 C 6.539927 7.059261 8.253764 6.554740 5.483567 30 C 7.503859 7.955985 9.365206 7.626017 6.284214 31 C 8.875242 9.282529 10.661061 8.923810 7.692957 32 H 1.090878 2.809424 2.625092 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616619 34 H 2.714767 1.085744 2.893505 4.194698 3.000959 35 H 2.150346 4.149352 3.528123 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686496 3.747834 3.732112 39 H 3.706559 3.898858 2.123256 3.543494 4.880034 40 H 5.157409 5.039520 3.415613 5.663720 6.461515 41 H 5.580453 5.721830 3.413911 5.319527 6.971026 42 H 4.941631 2.860260 3.751074 6.231002 5.505676 43 H 4.934560 5.319889 7.125695 5.813689 3.485923 44 H 6.436923 4.441727 4.784916 7.210851 7.007910 45 H 6.334629 6.780299 8.538401 6.894957 4.845078 46 H 4.522987 5.212782 6.146634 4.512177 3.689293 47 H 8.269175 8.652944 10.348893 8.608943 6.854174 48 H 6.998266 7.509635 8.502988 6.866320 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740381 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188435 6.811802 4.132500 4.810817 22 C 6.622636 7.216201 1.368392 7.975539 8.487755 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874290 7.707615 1.466548 9.219149 9.076527 25 C 4.522276 4.151360 7.325868 5.119928 4.784047 26 C 9.083254 9.060683 2.503737 10.444415 10.427693 27 C 8.064142 7.477994 2.472177 9.355011 8.845348 28 C 10.270703 10.044787 3.769000 11.622412 11.422489 29 C 9.377967 8.637873 3.748474 10.650245 9.992448 30 C 10.408278 9.860949 4.259104 11.721405 11.230583 31 C 11.749458 11.073398 5.686460 13.046644 12.431119 32 H 2.760820 3.816952 4.306999 3.974935 4.781512 33 H 4.116699 4.454790 3.602469 5.440110 5.705746 34 H 2.947727 4.203391 4.621983 4.235531 5.205815 35 H 4.576340 3.790134 4.033835 5.595136 4.953738 36 H 3.408777 2.926058 5.315649 4.184050 3.783258 37 H 4.576537 4.561197 4.306005 5.529207 5.512099 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513790 3.859481 2.144235 40 H 2.146751 3.858636 8.628155 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338361 4.694720 7.039715 4.004212 5.209365 43 H 7.534225 8.247875 2.209275 8.878392 9.507501 44 H 5.391290 4.667081 8.066023 5.860542 5.182450 45 H 9.208000 9.454524 2.733926 10.574691 10.798335 46 H 7.300190 6.520101 2.654665 8.544046 7.873870 47 H 11.200701 11.071991 4.642849 12.562488 12.449444 48 H 9.714050 8.717963 4.613319 10.928733 10.035596 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763755 8.794373 0.000000 24 C 7.858216 2.533826 9.730168 0.000000 25 C 2.084631 7.647182 5.213026 8.084698 0.000000 26 C 8.895725 3.025002 11.030074 1.398391 9.195977 27 C 8.066071 3.762967 9.672800 1.398286 7.950497 28 C 9.966201 4.404188 12.122375 2.416914 10.061422 29 C 9.230803 4.943139 10.896713 2.417045 8.932912 30 C 10.122805 5.206366 12.067114 2.792794 9.945902 31 C 11.372070 6.610484 13.330345 4.220170 11.050824 32 H 4.770402 4.224608 4.818669 5.677302 5.910396 33 H 3.242548 3.771767 6.090678 4.619540 3.878423 34 H 2.644511 4.386055 5.191174 5.900078 4.125571 35 H 6.310424 4.835702 5.722494 4.811630 6.487974 36 H 5.977260 5.788442 4.312071 6.337263 6.423218 37 H 6.866087 4.695512 5.916391 5.335331 7.509512 38 H 3.744335 5.583943 5.055367 5.570197 3.224896 39 H 4.676443 7.180688 3.364805 7.310544 4.233842 40 H 4.580506 8.491046 2.155721 9.946755 5.813580 41 H 5.645344 9.351514 2.135856 9.737063 5.297894 42 H 1.077179 6.805485 4.890343 8.200919 3.141137 43 H 7.495851 1.076215 9.760849 2.939877 8.430390 44 H 3.125130 8.496508 5.740727 8.695976 1.076922 45 H 9.011449 2.729077 11.279743 2.155586 9.531889 46 H 7.465883 4.019536 8.764749 2.137951 7.245546 47 H 10.812177 5.065279 13.112441 3.397099 10.965746 48 H 9.583975 5.880746 11.042272 3.397311 9.067778 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111779 8.060188 7.485676 8.364496 33 H 5.684670 4.935860 6.782485 6.166420 6.994929 34 H 6.905713 6.393465 8.135142 7.703975 8.492340 35 H 6.155306 4.567264 7.079527 5.745959 6.908924 36 H 7.641646 6.262155 8.679871 7.488442 8.617476 37 H 6.510012 5.477936 7.585295 6.716376 7.679754 38 H 6.878424 5.241762 7.733339 6.315580 7.492524 39 H 8.692005 6.902660 9.568022 7.970170 9.251653 40 H 11.115100 10.188878 12.341810 11.511528 12.528668 41 H 11.112967 9.373978 12.033263 10.441309 11.732302 42 H 9.172745 8.566297 10.323573 9.787228 10.608082 43 H 2.918231 4.306192 4.251123 5.305739 5.287653 44 H 9.810054 8.420352 10.573024 9.292809 10.339624 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310429 3.326625 0.000000 34 H 9.860050 2.569546 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677294 0.000000 36 H 9.885680 2.507716 4.711257 4.520809 1.771418 37 H 8.977988 2.481677 4.887658 4.824467 1.768631 38 H 8.661114 4.021567 2.530844 3.477143 3.441562 39 H 10.395781 4.260714 4.486808 4.652139 3.443777 40 H 13.880476 4.514213 6.118361 4.702369 6.481125 41 H 12.868359 5.748878 6.554734 6.208336 5.498374 42 H 11.904207 4.686791 3.636820 2.543241 6.701904 43 H 6.621749 5.159314 4.589508 5.146988 5.893664 44 H 11.355661 6.844795 4.764700 5.173443 7.097976 45 H 4.571688 6.838856 5.868016 6.893428 6.637266 46 H 4.588434 5.533689 4.471866 5.918492 3.687655 47 H 2.665327 8.940387 7.657977 8.959226 8.104035 48 H 2.666965 8.006617 6.670013 8.255198 5.947835 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030784 4.588939 2.400735 0.000000 40 H 5.012713 6.203710 5.973801 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213053 6.990955 4.555217 5.339183 4.216681 43 H 6.831244 5.669366 6.558939 8.232592 9.327582 44 H 7.099286 8.264029 3.743431 4.593961 6.582531 45 H 7.975069 6.751363 7.385597 9.197416 11.158015 46 H 5.407597 4.834095 4.361592 5.890324 9.428246 47 H 9.673612 8.510757 8.750580 10.620949 13.245285 48 H 7.710652 7.101371 6.423439 7.945953 11.846200 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.390223 7.451973 0.000000 44 H 5.497808 4.153381 9.283159 0.000000 45 H 11.556148 9.167851 2.260233 10.223847 0.000000 46 H 8.356565 8.027158 4.769047 7.687994 4.279918 47 H 13.081591 11.124433 4.703257 11.485194 2.451355 48 H 10.378804 10.227723 6.322889 9.316606 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2467448465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069129160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2239 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3107 589. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003595 -0.000002072 2 9 0.000000194 -0.000003794 -0.000001337 3 9 0.000000345 -0.000000414 -0.000001591 4 8 -0.000000150 0.000001432 0.000000543 5 7 -0.000000807 -0.000001964 0.000002872 6 7 0.000000382 0.000000147 -0.000001248 7 7 -0.000001008 -0.000000242 0.000003978 8 7 -0.000001421 -0.000002437 0.000004856 9 7 -0.000000247 0.000005659 0.000001782 10 6 0.000000074 -0.000000415 -0.000000200 11 6 0.000000499 -0.000000680 -0.000002124 12 6 -0.000000404 -0.000002032 0.000001210 13 6 0.000000156 -0.000000399 -0.000000569 14 6 0.000000936 0.000001072 -0.000003403 15 6 0.000000396 -0.000001028 -0.000001827 16 6 0.000000277 -0.000002110 -0.000001151 17 6 0.000000126 0.000001336 -0.000000370 18 6 0.000000340 -0.000000556 -0.000001047 19 6 0.000000220 -0.000002161 -0.000001517 20 6 0.000000244 0.000001355 -0.000000712 21 6 -0.000000947 -0.000003142 0.000003427 22 6 0.000000244 -0.000002473 -0.000001525 23 6 0.000000367 -0.000000403 -0.000001199 24 6 0.000000067 0.000000729 -0.000000470 25 6 -0.000001377 -0.000000754 0.000005227 26 6 0.000000006 0.000000082 -0.000000394 27 6 0.000000049 0.000002651 0.000000186 28 6 0.000000011 0.000001337 0.000000311 29 6 -0.000000142 0.000003953 0.000000522 30 6 -0.000000116 0.000003264 0.000000771 31 6 0.000000063 0.000004694 0.000001189 32 1 0.000000657 -0.000002022 -0.000002808 33 1 -0.000000529 -0.000001707 0.000001710 34 1 -0.000000287 -0.000003458 0.000000643 35 1 0.000000815 0.000002362 -0.000002817 36 1 0.000000983 0.000001359 -0.000003694 37 1 0.000001271 0.000000753 -0.000004834 38 1 -0.000000404 0.000001521 0.000001872 39 1 0.000000080 0.000002656 0.000000048 40 1 0.000000367 -0.000003512 -0.000001903 41 1 0.000000247 0.000002677 -0.000000524 42 1 -0.000000890 -0.000004710 0.000002838 43 1 0.000000208 -0.000003497 -0.000001356 44 1 -0.000001590 0.000000325 0.000006260 45 1 0.000000155 -0.000001374 -0.000000783 46 1 0.000000143 0.000003183 -0.000000025 47 1 -0.000000013 0.000000863 0.000000261 48 1 -0.000000042 0.000005471 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000048 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.73D-11 DEPred=-4.93D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-5.37485905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00001 0.00001 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 -0.00000 -0.00000 -1.01574 D11 1.05764 0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00000 -0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00001 -0.00001 3.12827 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99094 -0.00000 0.00000 0.00000 0.00000 -2.99094 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 0.00000 0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 -0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D66 0.88052 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00007 -0.00007 -3.03722 D90 0.10464 -0.00000 0.00000 -0.00007 -0.00007 0.10457 D91 0.11001 -0.00000 0.00000 -0.00008 -0.00008 0.10993 D92 -3.03139 -0.00000 0.00000 -0.00007 -0.00007 -3.03146 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.872668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589729 2.604810 2 9 0 -3.553213 -0.922599 1.742779 3 9 0 -6.929470 -0.949136 -1.488820 4 8 0 -0.781927 0.296186 -1.225488 5 7 0 -2.162970 1.985907 0.796613 6 7 0 1.557652 -1.052118 0.242958 7 7 0 -1.952322 2.722404 -0.314869 8 7 0 -3.770018 3.465080 0.788692 9 7 0 8.637573 0.813676 -1.740345 10 6 0 -1.499931 -0.193387 -0.121940 11 6 0 -0.867507 -1.557389 0.270755 12 6 0 -1.362014 0.809631 1.042967 13 6 0 -2.968107 -0.399161 -0.485152 14 6 0 -0.773076 -2.484134 -0.937969 15 6 0 0.486265 -1.378410 0.890772 16 6 0 -3.928670 -0.756615 0.453162 17 6 0 -3.409645 -0.235963 -1.795241 18 6 0 2.649081 -0.943731 1.072455 19 6 0 -5.261913 -0.947339 0.151706 20 6 0 -4.738704 -0.418080 -2.151155 21 6 0 -3.256414 2.432403 1.429553 22 6 0 2.388543 -1.197889 2.391553 23 6 0 -5.642527 -0.770696 -1.166591 24 6 0 3.943395 -0.573156 0.490917 25 6 0 -2.940976 3.596735 -0.270598 26 6 0 5.117464 -0.564153 1.250507 27 6 0 4.009627 -0.218156 -0.859931 28 6 0 6.324760 -0.207170 0.682306 29 6 0 5.212708 0.139628 -1.438563 30 6 0 6.379306 0.147854 -0.669336 31 6 0 7.625309 0.515411 -1.260760 32 1 0 -1.527375 -1.994840 1.021239 33 1 0 -0.315933 1.101864 1.117541 34 1 0 -1.683432 0.381054 1.987346 35 1 0 -0.090132 -2.060862 -1.669913 36 1 0 -1.751061 -2.613696 -1.398600 37 1 0 -0.399887 -3.460436 -0.633911 38 1 0 -1.005501 1.237561 -1.313764 39 1 0 -2.679810 0.034341 -2.543594 40 1 0 -5.973246 -1.219440 0.915809 41 1 0 -5.075237 -0.290658 -3.168996 42 1 0 -3.627201 1.983659 2.335898 43 1 0 3.062509 -1.175387 3.230303 44 1 0 -3.059333 4.354102 -1.027003 45 1 0 5.093007 -0.845526 2.293903 46 1 0 3.100981 -0.226789 -1.443302 47 1 0 7.228179 -0.204132 1.274692 48 1 0 5.256865 0.414095 -2.482609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531195 4.239820 6.277935 0.000000 5 N 4.945538 3.359675 6.046256 2.975118 0.000000 6 N 2.557851 5.327962 8.662615 3.073741 4.835200 7 N 5.860520 4.481385 6.295266 2.843516 1.349886 8 N 7.010913 4.495444 5.886808 4.798697 2.184174 9 N 9.332349 12.796955 15.668555 9.447743 11.156254 10 C 3.792623 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127751 6.341409 2.383654 3.809160 12 C 3.549314 2.879533 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410599 2.824839 14 C 3.953267 4.165809 6.368740 2.795161 4.992179 15 C 1.744968 4.153439 7.799991 2.981801 4.283217 16 C 5.204048 1.353378 3.579548 3.718635 3.279799 17 C 6.195069 3.606891 3.604398 2.740931 3.634365 18 C 2.534874 6.238447 9.915079 4.311583 5.640452 19 C 6.511870 2.334905 2.339247 4.849051 4.315471 20 C 7.345987 4.101542 2.349503 4.125909 4.593789 21 C 5.787707 3.382638 5.782997 4.211384 1.339997 22 C 1.711771 5.983406 10.096759 5.036579 5.778985 23 C 7.455128 3.585072 1.338617 4.976659 4.853900 24 C 3.973641 7.608442 11.058025 5.102006 6.627967 25 C 6.977606 4.985268 6.169043 4.057946 2.083026 26 C 4.699342 8.692034 12.360451 6.455505 7.727454 27 C 4.960117 8.029127 10.981516 4.832925 6.760399 28 C 6.069807 9.960461 13.451354 7.375503 8.767224 29 C 6.275437 9.385660 12.190997 6.000462 7.924984 30 C 6.751812 10.277115 13.379031 7.184328 8.859906 31 C 8.175442 11.663982 14.630055 8.410167 10.109676 32 H 2.791835 2.402985 6.047853 3.294279 4.037423 33 H 3.250085 3.869025 7.398554 2.521121 2.072697 34 H 3.180965 2.292466 6.432267 3.337996 2.055081 35 H 4.379223 4.993499 6.931470 2.496351 5.172692 36 H 4.822956 3.996976 5.440112 3.071906 5.113216 37 H 3.908827 4.693904 7.047904 3.822058 5.900637 38 H 5.136278 4.527646 6.317096 0.971578 2.520604 39 H 6.388342 4.477896 4.487693 2.325495 3.902910 40 H 6.928407 2.574598 2.601859 5.816535 4.980629 41 H 8.294217 5.180873 2.587425 4.749119 5.421264 42 H 5.646086 2.967086 5.842494 4.860722 2.124471 43 H 2.444567 6.785602 11.052645 6.066241 6.574364 44 H 7.932413 5.979898 6.581457 4.657537 3.120478 45 H 4.431102 8.664110 12.603956 6.942944 7.931463 46 H 4.882448 7.410368 10.056531 3.924018 6.133712 47 H 6.770409 10.815438 14.444067 8.406129 9.654973 48 H 7.094789 9.861953 12.302552 6.169381 8.263041 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006209 2.252428 0.000000 9 N 7.585509 10.854543 12.937321 0.000000 10 C 3.196777 2.956978 4.400787 10.315153 0.000000 11 C 2.477392 4.453808 5.823918 10.000651 1.553921 12 C 3.553951 2.418860 3.593682 10.379719 1.543397 13 C 4.630226 3.287093 4.147059 11.736195 1.526371 14 C 2.979521 5.374655 6.881582 10.003982 2.538058 15 C 1.293832 4.921073 6.448702 8.841484 2.524844 16 C 5.498294 4.074235 4.237978 12.852538 2.558660 17 C 5.430875 3.614862 4.528167 12.092982 2.539440 18 C 1.375147 6.044677 7.792494 6.845609 4.382224 19 C 6.820981 4.963678 4.701165 14.137777 3.846536 20 C 6.765935 4.582414 4.965883 13.439151 3.828558 21 C 6.060126 2.197217 1.319437 12.415130 3.519537 22 C 2.308266 6.444884 7.889253 7.756890 4.737816 23 C 7.342248 5.152163 5.027049 14.379175 4.311111 24 C 2.445947 6.802168 8.711645 5.379325 5.490866 25 C 6.489470 1.320549 1.351569 11.998682 4.057553 26 C 3.731692 7.951964 9.769100 4.820246 6.768382 27 C 2.814967 6.669995 8.763964 4.822622 5.558819 28 C 4.861305 8.836677 10.742499 3.501495 7.865926 29 C 4.196094 7.698771 9.834055 3.503586 6.848643 30 C 5.051788 8.727542 10.776762 2.586532 7.905597 31 C 6.444748 9.874034 11.947982 1.159155 9.223302 32 H 3.318409 4.921194 5.907135 10.901389 2.133739 33 H 2.985776 2.712142 4.198051 9.402969 2.148450 34 H 3.949873 3.294604 3.911755 10.982075 2.193796 35 H 2.718792 5.308816 7.079713 9.189165 2.805568 36 H 4.010090 5.448756 6.768453 10.944742 2.747876 37 H 3.225035 6.382738 7.832263 10.058226 3.485085 38 H 3.773031 2.024604 4.126102 9.661808 1.926789 39 H 5.186651 3.566810 4.905370 11.372586 2.703402 40 H 7.562748 5.763726 5.178331 14.988820 4.705344 41 H 7.497765 5.193957 5.610032 13.831188 4.698599 42 H 6.362314 3.221417 2.146823 12.977261 3.912260 43 H 3.347241 7.273895 8.612713 7.729492 5.746104 44 H 7.221950 2.096436 2.142937 12.241776 4.891884 45 H 4.092407 8.317000 9.969965 5.620680 7.051838 46 H 2.430330 5.958773 8.113096 5.641334 4.787014 47 H 5.825670 9.765906 11.604294 3.480341 8.839151 48 H 4.823139 7.873993 10.074449 3.484222 7.183041 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857116 4.479931 17 C 3.532275 3.652599 1.392092 3.569410 4.868055 18 C 3.658646 4.377674 5.854527 4.257440 2.213533 19 C 4.438146 4.369268 2.442875 4.868140 5.811505 20 C 4.706361 4.807466 2.431242 4.633207 6.121752 21 C 4.792508 2.524201 3.430302 5.995370 5.368447 22 C 3.902420 4.462678 6.132462 4.768225 2.429731 23 C 5.048332 5.069750 2.784765 5.167174 6.493392 24 C 4.915482 5.510374 6.982252 5.285702 3.572124 25 C 5.581875 3.462156 4.001743 6.490157 6.151978 26 C 6.145430 6.626763 8.271408 6.570708 4.715976 27 C 5.182512 5.790673 6.990136 5.292919 4.101857 28 C 7.329473 7.762116 9.367881 7.628180 5.958464 29 C 6.539927 7.059309 8.253787 6.554717 5.483567 30 C 7.503861 7.956001 9.365216 7.626014 6.284215 31 C 8.875245 9.282548 10.661073 8.923807 7.692958 32 H 1.090878 2.809426 2.625093 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158543 2.616621 34 H 2.714770 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747833 3.732110 39 H 3.706562 3.898855 2.123257 3.543499 4.880037 40 H 5.157410 5.039520 3.415613 5.663719 6.461515 41 H 5.580456 5.721826 3.413911 5.319532 6.971027 42 H 4.941634 2.860260 3.751074 6.231003 5.505679 43 H 4.934559 5.319881 7.125690 5.813692 3.485923 44 H 6.436925 4.441727 4.784917 7.210851 7.007911 45 H 6.334636 6.780242 8.538381 6.894995 4.845082 46 H 4.522984 5.212871 6.146673 4.512126 3.689292 47 H 8.269179 8.652908 10.348881 8.608969 6.854176 48 H 6.998264 7.509706 8.503022 6.866282 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609488 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077582 2.420130 0.000000 21 C 3.402220 4.188431 6.811804 4.132503 4.810812 22 C 6.622632 7.216199 1.368392 7.975535 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707620 1.466548 9.219153 9.076532 25 C 4.522280 4.151356 7.325869 5.119931 4.784042 26 C 9.083245 9.060678 2.503737 10.444408 10.427689 27 C 8.064162 7.478016 2.472178 9.355030 8.845368 28 C 10.270697 10.044785 3.769000 11.622409 11.422488 29 C 9.377988 8.637896 3.748475 10.650264 9.992468 30 C 10.408287 9.860960 4.259105 11.721414 11.230593 31 C 11.749468 11.073411 5.686461 13.046655 12.431132 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454787 3.602471 5.440110 5.705743 34 H 2.947728 4.203389 4.621985 4.235532 5.205813 35 H 4.576339 3.790136 4.033838 5.595136 4.953741 36 H 3.408776 2.926062 5.315651 4.184050 3.783263 37 H 4.576536 4.561201 4.306006 5.529208 5.512104 38 H 3.955209 2.860594 4.879349 5.003842 4.168834 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338364 4.694716 7.039717 4.004214 5.209360 43 H 7.534219 8.247871 2.209275 8.878388 9.507498 44 H 5.391295 4.667077 8.066024 5.860546 5.182445 45 H 9.207980 9.454510 2.733927 10.574675 10.798324 46 H 7.300225 6.520138 2.654666 8.544076 7.873901 47 H 11.200688 11.071982 4.642849 12.562478 12.449437 48 H 9.714081 8.717995 4.613319 10.928761 10.035626 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763753 8.794371 0.000000 24 C 7.858223 2.533826 9.730172 0.000000 25 C 2.084630 7.647172 5.213024 8.084705 0.000000 26 C 8.895687 3.024999 11.030069 1.398391 9.195935 27 C 8.066136 3.762970 9.672818 1.398285 7.950572 28 C 9.966174 4.404186 12.122373 2.416915 10.061391 29 C 9.230868 4.943142 10.896732 2.417045 8.932989 30 C 10.122826 5.206367 12.067123 2.792795 9.945926 31 C 11.372095 6.610485 13.330356 4.220171 11.050854 32 H 4.770406 4.224607 4.818672 5.677302 5.910399 33 H 3.242547 3.771759 6.090676 4.619548 3.878422 34 H 2.644511 4.386048 5.191173 5.900084 4.125571 35 H 6.310425 4.835706 5.722495 4.811631 6.487973 36 H 5.977261 5.788444 4.312074 6.337264 6.423218 37 H 6.866089 4.695518 5.916394 5.335328 7.509513 38 H 3.744335 5.583934 5.055369 5.570201 3.224897 39 H 4.676437 7.180687 3.364805 7.310550 4.233835 40 H 4.580510 8.491042 2.155722 9.946758 5.813584 41 H 5.645337 9.351513 2.135856 9.737068 5.297886 42 H 1.077179 6.805477 4.890341 8.200926 3.141137 43 H 7.495841 1.076215 9.760845 2.939877 8.430379 44 H 3.125129 8.496498 5.740726 8.695984 1.076922 45 H 9.011368 2.729070 11.279730 2.155586 9.531801 46 H 7.465994 4.019542 8.764778 2.137951 7.245676 47 H 10.812122 5.065275 13.112434 3.397100 10.965684 48 H 9.584075 5.880750 11.042299 3.397311 9.067899 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800979 6.111776 8.060191 7.485673 8.364496 33 H 5.684637 4.935921 6.782463 6.166476 6.994948 34 H 6.905688 6.393509 8.135126 7.704017 8.492354 35 H 6.155327 4.567238 7.079545 5.745937 6.908923 36 H 7.641664 6.262133 8.679887 7.488422 8.617474 37 H 6.510042 5.477890 7.585318 6.716334 7.679744 38 H 6.878398 5.241812 7.733322 6.315628 7.492538 39 H 8.692001 6.902684 9.568021 7.970195 9.251665 40 H 11.115092 10.188895 12.341806 11.511546 12.528676 41 H 11.112964 9.373996 12.033264 10.441329 11.732313 42 H 9.172709 8.566356 10.323547 9.787287 10.608101 43 H 2.918225 4.306198 4.251119 5.305745 5.287655 44 H 9.810010 8.420431 10.572991 9.292891 10.339649 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310450 3.326626 0.000000 34 H 9.860066 2.569550 1.773748 0.000000 35 H 8.144484 3.051610 4.221815 4.677296 0.000000 36 H 9.885678 2.507716 4.711257 4.520810 1.771418 37 H 8.977977 2.481677 4.887659 4.824470 1.768631 38 H 8.661131 4.021567 2.530842 3.477142 3.441560 39 H 10.395795 4.260717 4.486805 4.652138 3.443780 40 H 13.880485 4.514214 6.118361 4.702369 6.481125 41 H 12.868372 5.748881 6.554731 6.208333 5.498377 42 H 11.904230 4.686795 3.636819 2.543240 6.701904 43 H 6.621752 5.159312 4.589500 5.146980 5.893668 44 H 11.355693 6.844797 4.764699 5.173443 7.097975 45 H 4.571688 6.838864 5.867946 6.893374 6.637305 46 H 4.588434 5.533683 4.471973 5.918566 3.687598 47 H 2.665328 8.940392 7.657933 8.959192 8.104062 48 H 2.666966 8.006612 6.670096 8.255259 5.947795 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785409 0.000000 39 H 3.030790 4.588943 2.400734 0.000000 40 H 5.012712 6.203710 5.973804 4.938234 0.000000 41 H 4.425037 6.191369 4.726530 2.496964 4.284237 42 H 6.213054 6.990957 4.555217 5.339178 4.216684 43 H 6.831247 5.669372 6.558930 8.232590 9.327577 44 H 7.099286 8.264029 3.743432 4.593955 6.582536 45 H 7.975104 6.751425 7.385548 9.197403 11.157998 46 H 5.407554 4.834011 4.361685 5.890362 9.428274 47 H 9.673636 8.510797 8.750547 10.620942 13.245273 48 H 7.710618 7.101304 6.423514 7.945989 11.846226 41 42 43 44 45 41 H 0.000000 42 H 6.129697 0.000000 43 H 10.390221 7.451963 0.000000 44 H 5.497800 4.153381 9.283148 0.000000 45 H 11.556139 9.167774 2.260217 10.223756 0.000000 46 H 8.356593 8.027258 4.769057 7.688130 4.279919 47 H 13.081586 11.124381 4.703250 11.485129 2.451353 48 H 10.378832 10.227814 6.322896 9.316737 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461415482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063096261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1447 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000003307 -0.000002121 2 9 0.000000232 -0.000003826 -0.000001429 3 9 0.000000499 -0.000000412 -0.000001527 4 8 0.000000048 0.000001540 0.000000494 5 7 -0.000000711 -0.000001945 0.000002829 6 7 0.000000307 0.000000327 -0.000001293 7 7 -0.000001057 -0.000000288 0.000003970 8 7 -0.000001070 -0.000002530 0.000005013 9 7 -0.000000285 0.000005673 0.000001804 10 6 -0.000000011 -0.000000288 -0.000000222 11 6 0.000000557 -0.000000751 -0.000002083 12 6 -0.000000382 -0.000001889 0.000001346 13 6 0.000000075 -0.000000397 -0.000000605 14 6 0.000000885 0.000000996 -0.000003538 15 6 0.000000438 -0.000001170 -0.000001706 16 6 0.000000103 -0.000002088 -0.000001052 17 6 0.000000154 0.000001280 -0.000000379 18 6 0.000000092 -0.000000589 -0.000001056 19 6 0.000000489 -0.000002133 -0.000001389 20 6 0.000000230 0.000001309 -0.000000650 21 6 -0.000001207 -0.000003490 0.000003557 22 6 0.000000345 -0.000002638 -0.000001337 23 6 0.000000123 -0.000000394 -0.000001418 24 6 0.000000254 0.000000754 -0.000000410 25 6 -0.000001459 -0.000000669 0.000005028 26 6 0.000000231 0.000000106 -0.000000375 27 6 0.000000128 0.000002784 -0.000000184 28 6 -0.000000064 0.000001320 0.000000184 29 6 0.000000028 0.000003984 0.000000763 30 6 -0.000000009 0.000003350 0.000000626 31 6 -0.000000276 0.000004543 0.000001339 32 1 0.000000603 -0.000002037 -0.000002754 33 1 -0.000000472 -0.000001742 0.000001736 34 1 -0.000000296 -0.000003498 0.000000535 35 1 0.000000806 0.000002370 -0.000002796 36 1 0.000001018 0.000001367 -0.000003667 37 1 0.000001252 0.000000774 -0.000004815 38 1 -0.000000463 0.000001493 0.000001877 39 1 0.000000092 0.000002667 0.000000100 40 1 0.000000337 -0.000003506 -0.000001922 41 1 0.000000203 0.000002676 -0.000000552 42 1 -0.000000911 -0.000004633 0.000002785 43 1 0.000000248 -0.000003523 -0.000001388 44 1 -0.000001560 0.000000372 0.000006189 45 1 0.000000140 -0.000001470 -0.000000789 46 1 0.000000105 0.000003220 0.000000023 47 1 -0.000000031 0.000000804 0.000000230 48 1 -0.000000065 0.000005504 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000053 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -3.46D-11 DEPred=-2.87D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.38936416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.19813. Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 -0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 -0.00000 -0.00000 -0.00001 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 -0.00000 0.00000 0.00000 3.13521 D5 -2.87249 -0.00000 -0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 -0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 -0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 -0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96348 -0.00000 -0.00000 0.00000 0.00000 1.96348 D14 -2.24633 -0.00000 -0.00000 0.00000 0.00000 -2.24632 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12827 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 -0.00000 -0.00000 0.00000 0.00000 -0.90842 D31 1.24179 -0.00000 -0.00000 0.00000 0.00000 1.24179 D32 -2.99094 -0.00000 -0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 -0.00000 -0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 -0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 -0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94664 0.00000 -0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 -0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03396 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 -0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 0.00000 0.00000 -0.93016 D53 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00001 0.00001 1.85360 D64 -1.27819 0.00000 0.00000 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00000 0.00001 0.00001 -2.27089 D66 0.88052 0.00000 0.00000 0.00001 0.00001 0.88052 D67 -0.17796 0.00000 0.00000 0.00001 0.00001 -0.17795 D68 2.97345 0.00000 0.00000 0.00000 0.00001 2.97346 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 -0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03722 0.00000 0.00001 -0.00001 0.00001 -3.03721 D90 0.10457 0.00000 0.00001 -0.00001 0.00001 0.10458 D91 0.10993 0.00000 0.00001 -0.00001 0.00001 0.10994 D92 -3.03146 0.00000 0.00001 -0.00001 0.00001 -3.03145 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13975 -0.00000 0.00000 -0.00000 0.00000 3.13975 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.883310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589738 2.604809 2 9 0 -3.553210 -0.922589 1.742782 3 9 0 -6.929472 -0.949139 -1.488813 4 8 0 -0.781927 0.296183 -1.225493 5 7 0 -2.162966 1.985909 0.796606 6 7 0 1.557650 -1.052113 0.242960 7 7 0 -1.952321 2.722402 -0.314879 8 7 0 -3.770011 3.465084 0.788687 9 7 0 8.637569 0.813688 -1.740340 10 6 0 -1.499930 -0.193387 -0.121943 11 6 0 -0.867508 -1.557389 0.270755 12 6 0 -1.362010 0.809633 1.042961 13 6 0 -2.968107 -0.399161 -0.485153 14 6 0 -0.773077 -2.484136 -0.937966 15 6 0 0.486263 -1.378410 0.890773 16 6 0 -3.928669 -0.756610 0.453165 17 6 0 -3.409647 -0.235969 -1.795241 18 6 0 2.649080 -0.943734 1.072456 19 6 0 -5.261913 -0.947335 0.151711 20 6 0 -4.738706 -0.418088 -2.151153 21 6 0 -3.256407 2.432408 1.429549 22 6 0 2.388544 -1.197902 2.391553 23 6 0 -5.642528 -0.770698 -1.166586 24 6 0 3.943394 -0.573156 0.490919 25 6 0 -2.940974 3.596734 -0.270608 26 6 0 5.117465 -0.564167 1.250506 27 6 0 4.009623 -0.218139 -0.859925 28 6 0 6.324761 -0.207181 0.682305 29 6 0 5.212702 0.139649 -1.438556 30 6 0 6.379304 0.147860 -0.669332 31 6 0 7.625306 0.515420 -1.260756 32 1 0 -1.527378 -1.994837 1.021240 33 1 0 -0.315929 1.101865 1.117533 34 1 0 -1.683427 0.381058 1.987342 35 1 0 -0.090132 -2.060867 -1.669911 36 1 0 -1.751062 -2.613698 -1.398598 37 1 0 -0.399890 -3.460438 -0.633906 38 1 0 -1.005503 1.237556 -1.313772 39 1 0 -2.679812 0.034331 -2.543596 40 1 0 -5.973245 -1.219432 0.915816 41 1 0 -5.075241 -0.290670 -3.168995 42 1 0 -3.627191 1.983668 2.335896 43 1 0 3.062511 -1.175406 3.230302 44 1 0 -3.059331 4.354099 -1.027015 45 1 0 5.093011 -0.845555 2.293897 46 1 0 3.100974 -0.226761 -1.443293 47 1 0 7.228182 -0.204155 1.274688 48 1 0 5.256858 0.414130 -2.482598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531202 4.239820 6.277936 0.000000 5 N 4.945546 3.359672 6.046258 2.975118 0.000000 6 N 2.557851 5.327958 8.662614 3.073740 4.835193 7 N 5.860529 4.481381 6.295265 2.843515 1.349886 8 N 7.010919 4.495440 5.886813 4.798698 2.184174 9 N 9.332349 12.796948 15.668554 9.447739 11.156242 10 C 3.792627 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549322 2.879532 6.363945 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953264 4.165811 6.368740 2.795161 4.992178 15 C 1.744967 4.153437 7.799989 2.981803 4.283215 16 C 5.204049 1.353377 3.579548 3.718636 3.279798 17 C 6.195071 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238444 9.915078 4.311585 5.640451 19 C 6.511869 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593792 21 C 5.787713 3.382635 5.783002 4.211384 1.339997 22 C 1.711771 5.983405 10.096759 5.036585 5.778992 23 C 7.455127 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608438 11.058025 5.102007 6.627962 25 C 6.977614 4.985264 6.169044 4.057946 2.083026 26 C 4.699343 8.692032 12.360452 6.455509 7.727457 27 C 4.960117 8.029121 10.981514 4.832920 6.760383 28 C 6.069808 9.960458 13.451355 7.375505 8.767224 29 C 6.275437 9.385653 12.190996 6.000457 7.924967 30 C 6.751812 10.277110 13.379031 7.184326 8.859896 31 C 8.175442 11.663976 14.630055 8.410165 10.109665 32 H 2.791834 2.402985 6.047848 3.294279 4.037422 33 H 3.250095 3.869024 7.398555 2.521121 2.072697 34 H 3.180970 2.292465 6.432267 3.337995 2.055081 35 H 4.379220 4.993501 6.931472 2.496351 5.172692 36 H 4.822953 3.996981 5.440112 3.071904 5.113216 37 H 3.908820 4.693906 7.047902 3.822058 5.900636 38 H 5.136287 4.527644 6.317095 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902914 40 H 6.928405 2.574599 2.601858 5.816535 4.980628 41 H 8.294217 5.180873 2.587425 4.749120 5.421268 42 H 5.646090 2.967085 5.842501 4.860723 2.124471 43 H 2.444568 6.785602 11.052645 6.066249 6.574374 44 H 7.932422 5.979894 6.581458 4.657537 3.120478 45 H 4.431102 8.664110 12.603957 6.942951 7.931473 46 H 4.882447 7.410359 10.056528 3.924007 6.133688 47 H 6.770410 10.815437 14.444068 8.406133 9.654978 48 H 7.094789 9.861945 12.302550 6.169371 8.263017 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006202 2.252428 0.000000 9 N 7.585509 10.854533 12.937307 0.000000 10 C 3.196773 2.956976 4.400787 10.315149 0.000000 11 C 2.477391 4.453807 5.823917 10.000650 1.553920 12 C 3.553944 2.418860 3.593681 10.379709 1.543397 13 C 4.630224 3.287091 4.147060 11.736192 1.526371 14 C 2.979524 5.374653 6.881582 10.003984 2.538058 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074232 4.237977 12.852534 2.558660 17 C 5.430874 3.614862 4.528172 12.092981 2.539440 18 C 1.375147 6.044679 7.792492 6.845609 4.382224 19 C 6.820978 4.963675 4.701165 14.137774 3.846536 20 C 6.765934 4.582414 4.965889 13.439151 3.828558 21 C 6.060118 2.197218 1.319437 12.415116 3.519537 22 C 2.308266 6.444894 7.889259 7.756890 4.737820 23 C 7.342246 5.152162 5.027053 14.379174 4.311112 24 C 2.445947 6.802166 8.711639 5.379324 5.490865 25 C 6.489464 1.320549 1.351569 11.998671 4.057552 26 C 3.731692 7.951971 9.769103 4.820246 6.768384 27 C 2.814967 6.669980 8.763946 4.822622 5.558813 28 C 4.861304 8.836680 10.742498 3.501495 7.865926 29 C 4.196094 7.698755 9.834036 3.503585 6.848636 30 C 5.051788 8.727535 10.776751 2.586532 7.905594 31 C 6.444748 9.874026 11.947969 1.159155 9.223298 32 H 3.318410 4.921193 5.907134 10.901388 2.133739 33 H 2.985766 2.712144 4.198051 9.402957 2.148450 34 H 3.949864 3.294604 3.911755 10.982064 2.193796 35 H 2.718794 5.308815 7.079713 9.189167 2.805568 36 H 4.010092 5.448753 6.768453 10.944744 2.747875 37 H 3.225040 6.382737 7.832263 10.058231 3.485085 38 H 3.773030 2.024603 4.126102 9.661804 1.926789 39 H 5.186650 3.566812 4.905375 11.372586 2.703402 40 H 7.562745 5.763723 5.178330 14.988817 4.705344 41 H 7.497764 5.193958 5.610041 13.831189 4.698599 42 H 6.362306 3.221417 2.146823 12.977245 3.912261 43 H 3.347241 7.273909 8.612723 7.729492 5.746109 44 H 7.221945 2.096436 2.142938 12.241765 4.891883 45 H 4.092406 8.317015 9.969976 5.620680 7.051842 46 H 2.430330 5.958748 8.113069 5.641334 4.787004 47 H 5.825669 9.765915 11.604299 3.480340 8.839153 48 H 4.823139 7.873969 10.074422 3.484222 7.183032 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857118 4.479929 17 C 3.532274 3.652601 1.392092 3.569408 4.868055 18 C 3.658645 4.377671 5.854527 4.257440 2.213533 19 C 4.438145 4.369269 2.442874 4.868142 5.811503 20 C 4.706360 4.807468 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430303 5.995371 5.368445 22 C 3.902421 4.462684 6.132465 4.768222 2.429731 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915482 5.510369 6.982251 5.285703 3.572124 25 C 5.581874 3.462156 4.001742 6.490156 6.151977 26 C 6.145430 6.626764 8.271410 6.570706 4.715976 27 C 5.182512 5.790659 6.990132 5.292924 4.101858 28 C 7.329473 7.762115 9.367882 7.628178 5.958464 29 C 6.539927 7.059295 8.253783 6.554723 5.483567 30 C 7.503860 7.955993 9.365214 7.626016 6.284215 31 C 8.875244 9.282538 10.661070 8.923809 7.692958 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149351 3.528124 1.086882 2.712025 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747832 3.732113 39 H 3.706560 3.898857 2.123257 3.543496 4.880037 40 H 5.157409 5.039520 3.415613 5.663721 6.461513 41 H 5.580454 5.721829 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751078 6.231005 5.505676 43 H 4.934559 5.319889 7.125694 5.813688 3.485923 44 H 6.436923 4.441727 4.784915 7.210850 7.007911 45 H 6.334635 6.780249 8.538385 6.894989 4.845082 46 H 4.522984 5.212850 6.146666 4.512136 3.689292 47 H 8.269179 8.652910 10.348882 8.608965 6.854176 48 H 6.998264 7.509687 8.503016 6.866290 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740384 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077583 2.420130 0.000000 21 C 3.402220 4.188436 6.811800 4.132504 4.810818 22 C 6.622633 7.216202 1.368392 7.975535 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707621 1.466548 9.219151 9.076533 25 C 4.522277 4.151358 7.325870 5.119929 4.784045 26 C 9.083245 9.060680 2.503737 10.444408 10.427691 27 C 8.064158 7.478014 2.472178 9.355026 8.845367 28 C 10.270696 10.044787 3.769000 11.622408 11.422490 29 C 9.377983 8.637894 3.748475 10.650260 9.992467 30 C 10.408284 9.860960 4.259105 11.721411 11.230594 31 C 11.749465 11.073411 5.686461 13.046652 12.431132 32 H 2.760818 3.816952 4.306999 3.974933 4.781511 33 H 4.116699 4.454789 3.602469 5.440110 5.705745 34 H 2.947728 4.203390 4.621980 4.235532 5.205814 35 H 4.576342 3.790137 4.033837 5.595139 4.953742 36 H 3.408779 2.926059 5.315650 4.184053 3.783260 37 H 4.576537 4.561199 4.306006 5.529209 5.512101 38 H 3.955207 2.860593 4.879353 5.003840 4.168833 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390154 1.079580 42 H 3.338367 4.694722 7.039712 4.004218 5.209368 43 H 7.534221 8.247875 2.209275 8.878388 9.507501 44 H 5.391291 4.667078 8.066026 5.860543 5.182447 45 H 9.207981 9.454514 2.733927 10.574676 10.798327 46 H 7.300218 6.520133 2.654666 8.544071 7.873898 47 H 11.200689 11.071986 4.642849 12.562478 12.449440 48 H 9.714074 8.717992 4.613319 10.928756 10.035624 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763757 8.794371 0.000000 24 C 7.858217 2.533826 9.730172 0.000000 25 C 2.084631 7.647181 5.213025 8.084703 0.000000 26 C 8.895687 3.024999 11.030070 1.398391 9.195941 27 C 8.066119 3.762970 9.672816 1.398286 7.950556 28 C 9.966172 4.404187 12.122374 2.416914 10.061394 29 C 9.230849 4.943142 10.896730 2.417045 8.932971 30 C 10.122815 5.206367 12.067122 2.792795 9.945918 31 C 11.372082 6.610485 13.330356 4.220171 11.050844 32 H 4.770405 4.224607 4.818668 5.677302 5.910397 33 H 3.242547 3.771767 6.090678 4.619542 3.878423 34 H 2.644511 4.386051 5.191174 5.900078 4.125571 35 H 6.310425 4.835703 5.722497 4.811631 6.487973 36 H 5.977263 5.788442 4.312074 6.337264 6.423217 37 H 6.866089 4.695512 5.916393 5.335330 7.509512 38 H 3.744336 5.583945 5.055368 5.570204 3.224897 39 H 4.676443 7.180691 3.364805 7.310552 4.233839 40 H 4.580510 8.491041 2.155722 9.946755 5.813581 41 H 5.645345 9.351515 2.135856 9.737070 5.297891 42 H 1.077179 6.805480 4.890348 8.200918 3.141137 43 H 7.495849 1.076215 9.760846 2.939877 8.430393 44 H 3.125130 8.496508 5.740725 8.695983 1.076922 45 H 9.011377 2.729071 11.279732 2.155586 9.531816 46 H 7.465969 4.019541 8.764774 2.137951 7.245650 47 H 10.812125 5.065276 13.112435 3.397100 10.965693 48 H 9.584050 5.880750 11.042297 3.397311 9.067873 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800979 6.111776 8.060190 7.485673 8.364496 33 H 5.684638 4.935904 6.782461 6.166459 6.994937 34 H 6.905687 6.393495 8.135122 7.704002 8.492345 35 H 6.155324 4.567243 7.079542 5.745942 6.908924 36 H 7.641662 6.262137 8.679885 7.488427 8.617475 37 H 6.510039 5.477900 7.585316 6.716344 7.679749 38 H 6.878406 5.241804 7.733328 6.315620 7.492537 39 H 8.692004 6.902682 9.568025 7.970194 9.251666 40 H 11.115091 10.188891 12.341804 11.511542 12.528673 41 H 11.112967 9.373996 12.033267 10.441330 11.732315 42 H 9.172707 8.566339 10.323543 9.787268 10.608088 43 H 2.918226 4.306197 4.251120 5.305745 5.287655 44 H 9.810018 8.420415 10.572996 9.292874 10.339643 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310438 3.326627 0.000000 34 H 9.860056 2.569549 1.773748 0.000000 35 H 8.144485 3.051610 4.221812 4.677294 0.000000 36 H 9.885679 2.507716 4.711256 4.520810 1.771418 37 H 8.977982 2.481677 4.887658 4.824469 1.768631 38 H 8.661129 4.021567 2.530844 3.477143 3.441559 39 H 10.395796 4.260714 4.486807 4.652139 3.443780 40 H 13.880482 4.514212 6.118361 4.702369 6.481128 41 H 12.868373 5.748877 6.554733 6.208335 5.498378 42 H 11.904216 4.686795 3.636818 2.543240 6.701906 43 H 6.621751 5.159312 4.589511 5.146985 5.893665 44 H 11.355684 6.844795 4.764700 5.173443 7.097975 45 H 4.571688 6.838863 5.867956 6.893378 6.637298 46 H 4.588434 5.533684 4.471946 5.918547 3.687609 47 H 2.665328 8.940391 7.657936 8.959192 8.104058 48 H 2.666965 8.006613 6.670073 8.255241 5.947804 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923673 4.785408 0.000000 39 H 3.030784 4.588940 2.400735 0.000000 40 H 5.012716 6.203711 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213058 6.990958 4.555218 5.339184 4.216687 43 H 6.831243 5.669365 6.558943 8.232596 9.327576 44 H 7.099284 8.264027 3.743432 4.593958 6.582533 45 H 7.975098 6.751415 7.385560 9.197408 11.157998 46 H 5.407562 4.834028 4.361669 5.890359 9.428269 47 H 9.673633 8.510792 8.750555 10.620946 13.245273 48 H 7.710625 7.101319 6.423500 7.945986 11.846221 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.390224 7.451968 0.000000 44 H 5.497804 4.153381 9.283163 0.000000 45 H 11.556142 9.167780 2.260218 10.223773 0.000000 46 H 8.356592 8.027234 4.769056 7.688104 4.279919 47 H 13.081590 11.124381 4.703251 11.485140 2.451354 48 H 10.378831 10.227789 6.322896 9.316710 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462569545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064250330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003530 -0.000002175 2 9 0.000000191 -0.000003806 -0.000001404 3 9 0.000000356 -0.000000412 -0.000001586 4 8 -0.000000136 0.000001535 0.000000534 5 7 -0.000000716 -0.000001886 0.000002621 6 7 0.000000307 0.000000083 -0.000001317 7 7 -0.000001084 -0.000000268 0.000004217 8 7 -0.000001490 -0.000002312 0.000004924 9 7 -0.000000300 0.000005636 0.000001816 10 6 0.000000041 -0.000000334 -0.000000217 11 6 0.000000556 -0.000000686 -0.000002082 12 6 -0.000000446 -0.000001930 0.000001247 13 6 0.000000068 -0.000000403 -0.000000630 14 6 0.000000926 0.000001018 -0.000003462 15 6 0.000000336 -0.000001090 -0.000001734 16 6 0.000000348 -0.000002088 -0.000001068 17 6 0.000000160 0.000001318 -0.000000338 18 6 0.000000346 -0.000000607 -0.000000944 19 6 0.000000286 -0.000002168 -0.000001449 20 6 0.000000302 0.000001359 -0.000000719 21 6 -0.000000908 -0.000003376 0.000003473 22 6 0.000000220 -0.000002425 -0.000001436 23 6 0.000000278 -0.000000406 -0.000001302 24 6 0.000000101 0.000000752 -0.000000450 25 6 -0.000001229 -0.000000866 0.000005063 26 6 0.000000195 0.000000053 -0.000000381 27 6 0.000000090 0.000002784 -0.000000001 28 6 -0.000000025 0.000001369 0.000000188 29 6 -0.000000002 0.000003945 0.000000629 30 6 -0.000000113 0.000003265 0.000000770 31 6 -0.000000050 0.000004665 0.000001218 32 1 0.000000652 -0.000002025 -0.000002791 33 1 -0.000000529 -0.000001738 0.000001719 34 1 -0.000000291 -0.000003482 0.000000621 35 1 0.000000810 0.000002358 -0.000002802 36 1 0.000000997 0.000001362 -0.000003679 37 1 0.000001264 0.000000758 -0.000004833 38 1 -0.000000401 0.000001469 0.000001868 39 1 0.000000064 0.000002668 0.000000084 40 1 0.000000344 -0.000003522 -0.000001891 41 1 0.000000225 0.000002682 -0.000000523 42 1 -0.000000945 -0.000004703 0.000002863 43 1 0.000000224 -0.000003469 -0.000001363 44 1 -0.000001609 0.000000373 0.000006245 45 1 0.000000135 -0.000001415 -0.000000773 46 1 0.000000111 0.000003179 -0.000000016 47 1 -0.000000045 0.000000843 0.000000248 48 1 -0.000000059 0.000005471 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000043 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -6.37D-12 DEPred=-8.88D-12 R= 7.17D-01 Trust test= 7.17D-01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.23335133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12827 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00003 -0.00003 1.85357 D64 -1.27818 -0.00000 0.00000 -0.00002 -0.00002 -1.27820 D65 -2.27089 -0.00000 0.00000 -0.00003 -0.00003 -2.27091 D66 0.88052 -0.00000 0.00000 -0.00002 -0.00002 0.88050 D67 -0.17795 -0.00000 0.00000 -0.00003 -0.00003 -0.17798 D68 2.97346 -0.00000 0.00000 -0.00002 -0.00002 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13616 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14024 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03721 -0.00000 0.00000 -0.00001 -0.00001 -3.03722 D90 0.10458 -0.00000 0.00000 -0.00001 -0.00001 0.10457 D91 0.10994 -0.00000 0.00000 -0.00001 -0.00001 0.10993 D92 -3.03145 -0.00000 0.00000 -0.00001 -0.00001 -3.03147 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.123353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589691 2.604818 2 9 0 -3.553220 -0.922624 1.742770 3 9 0 -6.929460 -0.949152 -1.488848 4 8 0 -0.781925 0.296207 -1.225470 5 7 0 -2.162992 1.985907 0.796629 6 7 0 1.557657 -1.052112 0.242960 7 7 0 -1.952334 2.722415 -0.314843 8 7 0 -3.770048 3.465071 0.788700 9 7 0 8.637586 0.813625 -1.740368 10 6 0 -1.499933 -0.193378 -0.121930 11 6 0 -0.867503 -1.557378 0.270761 12 6 0 -1.362032 0.809634 1.042984 13 6 0 -2.968106 -0.399159 -0.485153 14 6 0 -0.773068 -2.484119 -0.937966 15 6 0 0.486269 -1.378394 0.890777 16 6 0 -3.928671 -0.756629 0.453153 17 6 0 -3.409638 -0.235949 -1.795242 18 6 0 2.649086 -0.943718 1.072456 19 6 0 -5.261912 -0.947360 0.151687 20 6 0 -4.738694 -0.418073 -2.151165 21 6 0 -3.256447 2.432391 1.429559 22 6 0 2.388547 -1.197858 2.391557 23 6 0 -5.642519 -0.770705 -1.166610 24 6 0 3.943402 -0.573155 0.490913 25 6 0 -2.940994 3.596739 -0.270579 26 6 0 5.117470 -0.564142 1.250504 27 6 0 4.009637 -0.218179 -0.859942 28 6 0 6.324768 -0.207171 0.682298 29 6 0 5.212719 0.139592 -1.438578 30 6 0 6.379316 0.147829 -0.669350 31 6 0 7.625321 0.515372 -1.260780 32 1 0 -1.527368 -1.994835 1.021244 33 1 0 -0.315954 1.101873 1.117570 34 1 0 -1.683457 0.381049 1.987357 35 1 0 -0.090129 -2.060840 -1.669910 36 1 0 -1.751054 -2.613686 -1.398595 37 1 0 -0.399873 -3.460419 -0.633912 38 1 0 -1.005502 1.237582 -1.313739 39 1 0 -2.679800 0.034368 -2.543587 40 1 0 -5.973247 -1.219475 0.915784 41 1 0 -5.075223 -0.290641 -3.169007 42 1 0 -3.627244 1.983637 2.335895 43 1 0 3.062513 -1.175347 3.230307 44 1 0 -3.059344 4.354112 -1.026978 45 1 0 5.093012 -0.845496 2.293905 46 1 0 3.100991 -0.226820 -1.443314 47 1 0 7.228186 -0.204126 1.274685 48 1 0 5.256878 0.414041 -2.482629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713585 4.673655 0.000000 4 O 4.531180 4.239820 6.277936 0.000000 5 N 4.945523 3.359683 6.046254 2.975116 0.000000 6 N 2.557851 5.327971 8.662616 3.073743 4.835219 7 N 5.860498 4.481397 6.295274 2.843515 1.349886 8 N 7.010901 4.495457 5.886805 4.798693 2.184174 9 N 9.332350 12.796975 15.668553 9.447752 11.156303 10 C 3.792614 2.867908 5.649727 1.404646 2.456152 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549299 2.879536 6.363942 2.397084 1.444246 13 C 4.968416 2.362206 4.123375 2.410600 2.824838 14 C 3.953275 4.165796 6.368733 2.795165 4.992178 15 C 1.744968 4.153443 7.799993 2.981795 4.283220 16 C 5.204051 1.353378 3.579548 3.718636 3.279802 17 C 6.195067 3.606892 3.604398 2.740932 3.634359 18 C 2.534874 6.238459 9.915082 4.311578 5.640468 19 C 6.511876 2.334905 2.339247 4.849052 4.315473 20 C 7.345989 4.101542 2.349503 4.125910 4.593783 21 C 5.787697 3.382647 5.782989 4.211380 1.339997 22 C 1.711771 5.983417 10.096764 5.036566 5.778985 23 C 7.455132 3.585072 1.338618 4.976660 4.853898 24 C 3.973641 7.608457 11.058026 5.102006 6.627994 25 C 6.977587 4.985282 6.169049 4.057943 2.083026 26 C 4.699343 8.692049 12.360453 6.455502 7.727476 27 C 4.960118 8.029144 10.981515 4.832935 6.760441 28 C 6.069808 9.960478 13.451355 7.375503 8.767254 29 C 6.275438 9.385679 12.190996 6.000474 7.925033 30 C 6.751813 10.277134 13.379031 7.184334 8.859947 31 C 8.175442 11.664001 14.630054 8.410176 10.109722 32 H 2.791838 2.402980 6.047860 3.294280 4.037422 33 H 3.250058 3.869025 7.398553 2.521123 2.072697 34 H 3.180959 2.292466 6.432261 3.337996 2.055081 35 H 4.379229 4.993489 6.931456 2.496354 5.172692 36 H 4.822962 3.996958 5.440102 3.071915 5.113214 37 H 3.908841 4.693892 7.047900 3.822060 5.900636 38 H 5.136257 4.527649 6.317099 0.971578 2.520601 39 H 6.388337 4.477896 4.487694 2.325495 3.902901 40 H 6.928415 2.574598 2.601859 5.816535 4.980634 41 H 8.294218 5.180873 2.587424 4.749119 5.421256 42 H 5.646085 2.967091 5.842478 4.860718 2.124471 43 H 2.444568 6.785614 11.052651 6.066227 6.574361 44 H 7.932392 5.979913 6.581469 4.657535 3.120478 45 H 4.431102 8.664123 12.603959 6.942936 7.931473 46 H 4.882449 7.410385 10.056529 3.924035 6.133761 47 H 6.770410 10.815455 14.444068 8.406127 9.654999 48 H 7.094790 9.861973 12.302550 6.169398 8.263097 6 7 8 9 10 6 N 0.000000 7 N 5.184422 0.000000 8 N 7.006227 2.252428 0.000000 9 N 7.585509 10.854584 12.937377 0.000000 10 C 3.196784 2.956980 4.400786 10.315168 0.000000 11 C 2.477391 4.453809 5.823918 10.000650 1.553921 12 C 3.553973 2.418860 3.593682 10.379760 1.543397 13 C 4.630230 3.287099 4.147057 11.736204 1.526371 14 C 2.979514 5.374657 6.881578 10.003967 2.538059 15 C 1.293832 4.921071 6.448706 8.841484 2.524844 16 C 5.498299 4.074245 4.237984 12.852550 2.558660 17 C 5.430875 3.614863 4.528157 12.092982 2.539440 18 C 1.375147 6.044683 7.792510 6.845609 4.382228 19 C 6.820984 4.963689 4.701170 14.137785 3.846536 20 C 6.765935 4.582416 4.965872 13.439148 3.828558 21 C 6.060147 2.197217 1.319437 12.415187 3.519534 22 C 2.308265 6.444873 7.889255 7.756891 4.737813 23 C 7.342249 5.152171 5.027046 14.379176 4.311112 24 C 2.445947 6.802185 8.711673 5.379325 5.490874 25 C 6.489484 1.320549 1.351569 11.998730 4.057553 26 C 3.731693 7.951974 9.769124 4.820246 6.768387 27 C 2.814967 6.670031 8.764008 4.822622 5.558834 28 C 4.861305 8.836695 10.742532 3.501495 7.865934 29 C 4.196094 7.698813 9.834107 3.503586 6.848659 30 C 5.051788 8.727575 10.776808 2.586532 7.905610 31 C 6.444748 9.874072 11.948034 1.159155 9.223316 32 H 3.318408 4.921196 5.907136 10.901387 2.133740 33 H 2.985802 2.712140 4.198050 9.403019 2.148451 34 H 3.949899 3.294604 3.911755 10.982121 2.193795 35 H 2.718787 5.308817 7.079708 9.189152 2.805568 36 H 4.010085 5.448761 6.768447 10.944729 2.747877 37 H 3.225022 6.382740 7.832261 10.058198 3.485085 38 H 3.773035 2.024602 4.126097 9.661827 1.926789 39 H 5.186649 3.566805 4.905354 11.372583 2.703402 40 H 7.562752 5.763738 5.178340 14.988831 4.705343 41 H 7.497763 5.193957 5.610018 13.831180 4.698599 42 H 6.362339 3.221417 2.146823 12.977322 3.912256 43 H 3.347241 7.273879 8.612712 7.729493 5.746100 44 H 7.221960 2.096436 2.142937 12.241820 4.891885 45 H 4.092407 8.316997 9.969977 5.620680 7.051839 46 H 2.430330 5.958819 8.113145 5.641334 4.787032 47 H 5.825670 9.765919 11.604323 3.480340 8.839158 48 H 4.823139 7.874047 10.074511 3.484222 7.183061 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061093 0.000000 15 C 1.499717 2.868248 3.845099 2.480495 0.000000 16 C 3.169419 3.064102 1.389564 3.857106 4.479933 17 C 3.532278 3.652596 1.392092 3.569410 4.868055 18 C 3.658646 4.377691 5.854531 4.257436 2.213533 19 C 4.438145 4.369268 2.442874 4.868130 5.811508 20 C 4.706364 4.807463 2.431242 4.633205 6.121753 21 C 4.792507 2.524201 3.430297 5.995366 5.368453 22 C 3.902421 4.462680 6.132463 4.768227 2.429732 23 C 5.048333 5.069748 2.784765 5.167167 6.493394 24 C 4.915482 5.510401 6.982257 5.285694 3.572124 25 C 5.581875 3.462155 4.001746 6.490157 6.151977 26 C 6.145431 6.626784 8.271412 6.570704 4.715977 27 C 5.182512 5.790712 6.990144 5.292904 4.101858 28 C 7.329473 7.762144 9.367887 7.628172 5.958464 29 C 6.539927 7.059352 8.253797 6.554701 5.483567 30 C 7.503861 7.956038 9.365224 7.626001 6.284215 31 C 8.875244 9.282587 10.661081 8.923793 7.692958 32 H 1.090878 2.809422 2.625098 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158547 2.616624 34 H 2.714771 1.085744 2.893501 4.194700 3.000973 35 H 2.150346 4.149356 3.528114 1.086882 2.712026 36 H 2.164070 4.222767 2.686954 1.088772 3.431148 37 H 2.158397 4.687332 3.998658 1.088525 2.728507 38 H 3.215817 2.421652 2.686501 3.747837 3.732104 39 H 3.706566 3.898851 2.123257 3.543505 4.880035 40 H 5.157408 5.039520 3.415613 5.663706 6.461518 41 H 5.580460 5.721823 3.413911 5.319532 6.971028 42 H 4.941633 2.860260 3.751065 6.230998 5.505689 43 H 4.934560 5.319880 7.125690 5.813695 3.485923 44 H 6.436926 4.441727 4.784923 7.210852 7.007909 45 H 6.334636 6.780254 8.538383 6.894995 4.845083 46 H 4.522984 5.212915 6.146683 4.512107 3.689292 47 H 8.269179 8.652932 10.348885 8.608963 6.854177 48 H 6.998263 7.509754 8.503033 6.866262 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609495 6.740382 0.000000 19 C 1.380141 2.779848 7.964403 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402221 4.188419 6.811824 4.132501 4.810799 22 C 6.622638 7.216197 1.368392 7.975542 8.487752 23 C 2.358199 2.380525 8.590347 1.383465 1.382244 24 C 7.874301 7.707620 1.466548 9.219159 9.076531 25 C 4.522290 4.151352 7.325877 5.119942 4.784040 26 C 9.083254 9.060676 2.503737 10.444416 10.427687 27 C 8.064173 7.478017 2.472178 9.355037 8.845366 28 C 10.270707 10.044784 3.769000 11.622417 11.422485 29 C 9.377999 8.637897 3.748475 10.650272 9.992466 30 C 10.408298 9.860960 4.259105 11.721422 11.230591 31 C 11.749480 11.073412 5.686461 13.046663 12.431129 32 H 2.760822 3.816963 4.306999 3.974940 4.781524 33 H 4.116699 4.454787 3.602490 5.440109 5.705742 34 H 2.947725 4.203384 4.622011 4.235527 5.205807 35 H 4.576328 3.790129 4.033836 5.595122 4.953731 36 H 3.408760 2.926065 5.315648 4.184034 3.783262 37 H 4.576528 4.561203 4.305999 5.529200 5.512105 38 H 3.955212 2.860596 4.879344 5.003846 4.168836 39 H 3.341528 1.079702 6.513789 3.859481 2.144234 40 H 2.146751 3.858636 8.628164 1.078836 3.401844 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338359 4.694700 7.039744 4.004204 5.209342 43 H 7.534226 8.247868 2.209275 8.878396 9.507498 44 H 5.391307 4.667076 8.066027 5.860560 5.182447 45 H 9.207987 9.454507 2.733927 10.574682 10.798322 46 H 7.300235 6.520140 2.654667 8.544083 7.873899 47 H 11.200698 11.071980 4.642849 12.562486 12.449435 48 H 9.714093 8.717998 4.613319 10.928768 10.035624 21 22 23 24 25 21 C 0.000000 22 C 6.780125 0.000000 23 C 4.763745 8.794375 0.000000 24 C 7.858256 2.533826 9.730174 0.000000 25 C 2.084630 7.647164 5.213030 8.084725 0.000000 26 C 8.895716 3.024999 11.030072 1.398391 9.195948 27 C 8.066183 3.762970 9.672820 1.398286 7.950610 28 C 9.966211 4.404187 12.122376 2.416915 10.061414 29 C 9.230921 4.943142 10.896733 2.417045 8.933035 30 C 10.122874 5.206368 12.067125 2.792795 9.945963 31 C 11.372148 6.610486 13.330358 4.220171 11.050897 32 H 4.770405 4.224608 4.818679 5.677301 5.910401 33 H 3.242548 3.771753 6.090676 4.619581 3.878421 34 H 2.644511 4.386062 5.191167 5.900118 4.125571 35 H 6.310421 4.835709 5.722482 4.811625 6.487971 36 H 5.977253 5.788446 4.312064 6.337257 6.423220 37 H 6.866086 4.695522 5.916390 5.335312 7.509513 38 H 3.744330 5.583919 5.055373 5.570205 3.224893 39 H 4.676422 7.180680 3.364805 7.310546 4.233825 40 H 4.580512 8.491052 2.155722 9.946766 5.813599 41 H 5.645322 9.351511 2.135856 9.737064 5.297881 42 H 1.077179 6.805494 4.890325 8.200965 3.141137 43 H 7.495846 1.076215 9.760850 2.939878 8.430367 44 H 3.125130 8.496486 5.740736 8.696000 1.076922 45 H 9.011387 2.729071 11.279733 2.155586 9.531803 46 H 7.466044 4.019543 8.764779 2.137951 7.245722 47 H 10.812156 5.065275 13.112436 3.397100 10.965702 48 H 9.584136 5.880751 11.042300 3.397311 9.067957 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800979 6.111774 8.060190 7.485671 8.364495 33 H 5.684661 4.935972 6.782495 6.166530 6.994993 34 H 6.905719 6.393552 8.135161 7.704062 8.492397 35 H 6.155324 4.567223 7.079539 5.745921 6.908911 36 H 7.641661 6.262121 8.679880 7.488409 8.617463 37 H 6.510032 5.477863 7.585303 6.716305 7.679721 38 H 6.878396 5.241830 7.733326 6.315650 7.492552 39 H 8.691995 6.902681 9.568016 7.970193 9.251661 40 H 11.115102 10.188903 12.341816 11.511555 12.528686 41 H 11.112959 9.373991 12.033258 10.441323 11.732306 42 H 9.172746 8.566406 10.323592 9.787343 10.608154 43 H 2.918225 4.306199 4.251120 5.305746 5.287655 44 H 9.810017 8.420465 10.573008 9.292934 10.339683 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310498 3.326620 0.000000 34 H 9.860111 2.569545 1.773748 0.000000 35 H 8.144471 3.051610 4.221824 4.677299 0.000000 36 H 9.885666 2.507715 4.711260 4.520805 1.771418 37 H 8.977951 2.481678 4.887662 4.824471 1.768631 38 H 8.661148 4.021568 2.530842 3.477141 3.441563 39 H 10.395791 4.260726 4.486804 4.652133 3.443779 40 H 13.880496 4.514215 6.118361 4.702365 6.481110 41 H 12.868364 5.748891 6.554729 6.208327 5.498369 42 H 11.904289 4.686793 3.636821 2.543241 6.701900 43 H 6.621752 5.159314 4.589490 5.146992 5.893672 44 H 11.355733 6.844800 4.764697 5.173443 7.097973 45 H 4.571688 6.838865 5.867956 6.893396 6.637306 46 H 4.588434 5.533681 4.472031 5.918611 3.687577 47 H 2.665328 8.940391 7.657960 8.959225 8.104058 48 H 2.666965 8.006610 6.670158 8.255309 5.947775 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923685 4.785411 0.000000 39 H 3.030803 4.588951 2.400734 0.000000 40 H 5.012692 6.203699 5.973809 4.938234 0.000000 41 H 4.425041 6.191373 4.726532 2.496964 4.284237 42 H 6.213042 6.990953 4.555213 5.339162 4.216678 43 H 6.831250 5.669378 6.558911 8.232583 9.327589 44 H 7.099291 8.264030 3.743430 4.593947 6.582555 45 H 7.975104 6.751423 7.385538 9.197396 11.158008 46 H 5.407538 4.833978 4.361714 5.890362 9.428282 47 H 9.673631 8.510785 8.750547 10.620935 13.245284 48 H 7.710601 7.101269 6.423545 7.945988 11.846235 41 42 43 44 45 41 H 0.000000 42 H 6.129676 0.000000 43 H 10.390219 7.451979 0.000000 44 H 5.497798 4.153381 9.283131 0.000000 45 H 11.556135 9.167803 2.260216 10.223751 0.000000 46 H 8.356588 8.027309 4.769058 7.688173 4.279919 47 H 13.081580 11.124425 4.703250 11.485141 2.451353 48 H 10.378825 10.227875 6.322897 9.316793 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892396 0.0624081 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2454488343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2056169128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000003375 -0.000002020 2 9 0.000000226 -0.000003805 -0.000001354 3 9 0.000000548 -0.000000410 -0.000001500 4 8 0.000000050 0.000001320 0.000000559 5 7 -0.000000842 -0.000001924 0.000003258 6 7 0.000000451 0.000000357 -0.000001341 7 7 -0.000000945 -0.000000303 0.000003672 8 7 -0.000001034 -0.000002775 0.000005079 9 7 -0.000000160 0.000005715 0.000001716 10 6 0.000000019 -0.000000468 -0.000000290 11 6 0.000000450 -0.000000738 -0.000002195 12 6 -0.000000331 -0.000002019 0.000001295 13 6 0.000000233 -0.000000348 -0.000000527 14 6 0.000000926 0.000001069 -0.000003461 15 6 0.000000543 -0.000001157 -0.000001721 16 6 -0.000000100 -0.000002155 -0.000001151 17 6 0.000000136 0.000001284 -0.000000380 18 6 -0.000000001 -0.000000561 -0.000001251 19 6 0.000000525 -0.000002109 -0.000001443 20 6 0.000000096 0.000001297 -0.000000621 21 6 -0.000001293 -0.000003211 0.000003485 22 6 0.000000374 -0.000002652 -0.000001343 23 6 0.000000184 -0.000000389 -0.000001344 24 6 0.000000321 0.000000795 -0.000000406 25 6 -0.000001630 -0.000000448 0.000005135 26 6 -0.000000069 0.000000023 -0.000000366 27 6 0.000000024 0.000002712 0.000000070 28 6 0.000000019 0.000001310 0.000000342 29 6 -0.000000119 0.000003989 0.000000599 30 6 0.000000028 0.000003370 0.000000542 31 6 -0.000000266 0.000004538 0.000001415 32 1 0.000000584 -0.000001997 -0.000002778 33 1 -0.000000462 -0.000001689 0.000001729 34 1 -0.000000280 -0.000003500 0.000000583 35 1 0.000000804 0.000002366 -0.000002798 36 1 0.000001015 0.000001369 -0.000003664 37 1 0.000001264 0.000000782 -0.000004811 38 1 -0.000000497 0.000001597 0.000001857 39 1 0.000000118 0.000002654 0.000000039 40 1 0.000000346 -0.000003488 -0.000001968 41 1 0.000000243 0.000002668 -0.000000555 42 1 -0.000000789 -0.000004593 0.000002649 43 1 0.000000219 -0.000003531 -0.000001383 44 1 -0.000001533 0.000000323 0.000006193 45 1 0.000000156 -0.000001439 -0.000000848 46 1 0.000000143 0.000003215 0.000000034 47 1 0.000000023 0.000000822 0.000000248 48 1 -0.000000048 0.000005508 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000062 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.27D-12 DEPred=-1.12D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.64248745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 0.00000 0.00000 -0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17691 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12827 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81956 0.00000 0.00000 0.00002 0.00002 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89619 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00001 0.00001 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94914 0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25176 0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 0.00000 0.00000 0.00001 0.00001 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21342 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00000 0.00003 0.00003 1.85360 D64 -1.27820 0.00000 0.00000 0.00003 0.00003 -1.27817 D65 -2.27091 0.00000 0.00000 0.00003 0.00003 -2.27088 D66 0.88050 0.00000 0.00000 0.00003 0.00003 0.88053 D67 -0.17798 0.00000 0.00000 0.00003 0.00003 -0.17794 D68 2.97343 0.00000 0.00000 0.00003 0.00003 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13616 -0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03722 0.00000 0.00000 0.00005 0.00005 -3.03718 D90 0.10457 0.00000 0.00000 0.00005 0.00005 0.10462 D91 0.10993 0.00000 0.00000 0.00005 0.00005 0.10998 D92 -3.03147 0.00000 0.00000 0.00005 0.00005 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00001 -0.00001 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.307761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589746 2.604812 2 9 0 -3.553207 -0.922568 1.742786 3 9 0 -6.929475 -0.949134 -1.488801 4 8 0 -0.781925 0.296165 -1.225504 5 7 0 -2.162953 1.985910 0.796592 6 7 0 1.557647 -1.052120 0.242962 7 7 0 -1.952320 2.722390 -0.314903 8 7 0 -3.769988 3.465095 0.788682 9 7 0 8.637557 0.813722 -1.740330 10 6 0 -1.499927 -0.193394 -0.121949 11 6 0 -0.867511 -1.557396 0.270757 12 6 0 -1.361999 0.809633 1.042949 13 6 0 -2.968106 -0.399164 -0.485154 14 6 0 -0.773081 -2.484151 -0.937959 15 6 0 0.486260 -1.378418 0.890775 16 6 0 -3.928668 -0.756599 0.453169 17 6 0 -3.409647 -0.235985 -1.795244 18 6 0 2.649076 -0.943740 1.072459 19 6 0 -5.261913 -0.947320 0.151719 20 6 0 -4.738708 -0.418101 -2.151152 21 6 0 -3.256383 2.432421 1.429546 22 6 0 2.388541 -1.197908 2.391555 23 6 0 -5.642530 -0.770695 -1.166580 24 6 0 3.943389 -0.573156 0.490922 25 6 0 -2.940967 3.596729 -0.270627 26 6 0 5.117467 -0.564208 1.250499 27 6 0 4.009609 -0.218092 -0.859910 28 6 0 6.324761 -0.207213 0.682300 29 6 0 5.212686 0.139704 -1.438539 30 6 0 6.379295 0.147877 -0.669325 31 6 0 7.625295 0.515447 -1.260747 32 1 0 -1.527383 -1.994837 1.021243 33 1 0 -0.315917 1.101862 1.117514 34 1 0 -1.683413 0.381062 1.987333 35 1 0 -0.090133 -2.060889 -1.669904 36 1 0 -1.751066 -2.613711 -1.398592 37 1 0 -0.399900 -3.460452 -0.633892 38 1 0 -1.005504 1.237537 -1.313792 39 1 0 -2.679812 0.034304 -2.543603 40 1 0 -5.973246 -1.219406 0.915827 41 1 0 -5.075243 -0.290693 -3.168994 42 1 0 -3.627157 1.983693 2.335903 43 1 0 3.062508 -1.175408 3.230304 44 1 0 -3.059330 4.354087 -1.027039 45 1 0 5.093020 -0.845637 2.293879 46 1 0 3.100955 -0.226686 -1.443269 47 1 0 7.228188 -0.204218 1.274674 48 1 0 5.256835 0.414222 -2.482572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425478 0.000000 3 F 8.713574 4.673655 0.000000 4 O 4.531207 4.239819 6.277936 0.000000 5 N 4.945549 3.359663 6.046258 2.975122 0.000000 6 N 2.557852 5.327953 8.662612 3.073737 4.835183 7 N 5.860538 4.481367 6.295252 2.843516 1.349886 8 N 7.010919 4.495431 5.886825 4.798707 2.184173 9 N 9.332348 12.796934 15.668548 9.447726 11.156209 10 C 3.792631 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549325 2.879529 6.363946 2.397085 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824840 14 C 3.953261 4.165818 6.368744 2.795160 4.992179 15 C 1.744967 4.153435 7.799988 2.981805 4.283212 16 C 5.204048 1.353377 3.579547 3.718636 3.279793 17 C 6.195071 3.606891 3.604397 2.740933 3.634374 18 C 2.534874 6.238438 9.915076 4.311585 5.640441 19 C 6.511867 2.334905 2.339246 4.849051 4.315466 20 C 7.345987 4.101543 2.349503 4.125910 4.593797 21 C 5.787710 3.382629 5.783016 4.211392 1.339997 22 C 1.711771 5.983401 10.096756 5.036589 5.778988 23 C 7.455125 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608430 11.058022 5.102002 6.627946 25 C 6.977620 4.985250 6.169037 4.057952 2.083026 26 C 4.699343 8.692029 12.360451 6.455514 7.727461 27 C 4.960116 8.029103 10.981506 4.832899 6.760336 28 C 6.069808 9.960453 13.451354 7.375506 8.767220 29 C 6.275436 9.385635 12.190988 6.000435 7.924919 30 C 6.751811 10.277098 13.379026 7.184315 8.859869 31 C 8.175441 11.663962 14.630049 8.410153 10.109635 32 H 2.791835 2.402987 6.047844 3.294279 4.037420 33 H 3.250103 3.869022 7.398555 2.521120 2.072698 34 H 3.180967 2.292463 6.432270 3.337995 2.055081 35 H 4.379216 4.993507 6.931479 2.496351 5.172694 36 H 4.822951 3.996990 5.440117 3.071901 5.113217 37 H 3.908815 4.693912 7.047904 3.822058 5.900636 38 H 5.136298 4.527640 6.317088 0.971578 2.520609 39 H 6.388345 4.477896 4.487694 2.325496 3.902923 40 H 6.928403 2.574599 2.601857 5.816535 4.980622 41 H 8.294216 5.180873 2.587425 4.749120 5.421275 42 H 5.646082 2.967088 5.842529 4.860732 2.124471 43 H 2.444568 6.785597 11.052642 6.066253 6.574369 44 H 7.932429 5.979878 6.581444 4.657542 3.120478 45 H 4.431103 8.664114 12.603958 6.942963 7.931498 46 H 4.882445 7.410335 10.056517 3.923971 6.133619 47 H 6.770411 10.815435 14.444069 8.406139 9.654986 48 H 7.094787 9.861922 12.302540 6.169342 8.262952 6 7 8 9 10 6 N 0.000000 7 N 5.184400 0.000000 8 N 7.006193 2.252427 0.000000 9 N 7.585508 10.854508 12.937266 0.000000 10 C 3.196769 2.956973 4.400792 10.315135 0.000000 11 C 2.477391 4.453805 5.823919 10.000649 1.553920 12 C 3.553932 2.418860 3.593681 10.379681 1.543397 13 C 4.630221 3.287082 4.147068 11.736182 1.526371 14 C 2.979527 5.374651 6.881589 10.003992 2.538059 15 C 1.293832 4.921074 6.448698 8.841483 2.524844 16 C 5.498288 4.074218 4.237977 12.852523 2.558660 17 C 5.430872 3.614857 4.528191 12.092973 2.539440 18 C 1.375147 6.044678 7.792480 6.845608 4.382221 19 C 6.820975 4.963660 4.701167 14.137764 3.846535 20 C 6.765933 4.582407 4.965909 13.439145 3.828558 21 C 6.060106 2.197218 1.319437 12.415075 3.519543 22 C 2.308266 6.444899 7.889251 7.756889 4.737820 23 C 7.342244 5.152150 5.027065 14.379167 4.311112 24 C 2.445947 6.802159 8.711620 5.379324 5.490858 25 C 6.489460 1.320550 1.351569 11.998640 4.057553 26 C 3.731690 7.951987 9.769106 4.820246 6.768385 27 C 2.814968 6.669937 8.763895 4.822622 5.558793 28 C 4.861303 8.836688 10.742492 3.501495 7.865924 29 C 4.196094 7.698710 9.833981 3.503586 6.848617 30 C 5.051787 8.727516 10.776719 2.586532 7.905582 31 C 6.444747 9.874003 11.947932 1.159155 9.223286 32 H 3.318410 4.921188 5.907133 10.901389 2.133738 33 H 2.985752 2.712148 4.198049 9.402924 2.148450 34 H 3.949849 3.294604 3.911754 10.982034 2.193795 35 H 2.718795 5.308815 7.079723 9.189173 2.805569 36 H 4.010093 5.448748 6.768463 10.944750 2.747875 37 H 3.225047 6.382735 7.832268 10.058250 3.485085 38 H 3.773030 2.024606 4.126110 9.661789 1.926788 39 H 5.186648 3.566813 4.905398 11.372579 2.703401 40 H 7.562743 5.763705 5.178326 14.988807 4.705344 41 H 7.497763 5.193954 5.610065 13.831186 4.698599 42 H 6.362292 3.221417 2.146823 12.977200 3.912270 43 H 3.347241 7.273914 8.612711 7.729490 5.746109 44 H 7.221943 2.096436 2.142938 12.241737 4.891882 45 H 4.092402 8.317053 9.970002 5.620681 7.051851 46 H 2.430332 5.958678 8.112996 5.641334 4.786973 47 H 5.825668 9.765936 11.604306 3.480340 8.839156 48 H 4.823141 7.873903 10.074347 3.484221 7.183006 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857124 4.479928 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377660 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868148 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792509 2.524201 3.430314 5.995377 5.368440 22 C 3.902421 4.462679 6.132464 4.768221 2.429731 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510352 6.982246 5.285706 3.572124 25 C 5.581874 3.462156 4.001740 6.490159 6.151978 26 C 6.145428 6.626764 8.271410 6.570699 4.715975 27 C 5.182513 5.790618 6.990117 5.292942 4.101858 28 C 7.329471 7.762108 9.367880 7.628175 5.958462 29 C 6.539927 7.059255 8.253768 6.554739 5.483567 30 C 7.503859 7.955968 9.365206 7.626022 6.284214 31 C 8.875243 9.282511 10.661060 8.923816 7.692957 32 H 1.090878 2.809426 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714765 1.085744 2.893507 4.194697 3.000949 35 H 2.150346 4.149350 3.528128 1.086882 2.712024 36 H 2.164070 4.222768 2.686963 1.088772 3.431148 37 H 2.158397 4.687329 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747831 3.732118 39 H 3.706557 3.898861 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663729 6.461512 41 H 5.580452 5.721832 3.413911 5.319528 6.971026 42 H 4.941638 2.860260 3.751096 6.231015 5.505669 43 H 4.934560 5.319885 7.125692 5.813688 3.485923 44 H 6.436923 4.441727 4.784910 7.210851 7.007913 45 H 6.334631 6.780266 8.538390 6.894972 4.845079 46 H 4.522985 5.212791 6.146644 4.512166 3.689292 47 H 8.269176 8.652913 10.348884 8.608957 6.854175 48 H 6.998265 7.509635 8.502996 6.866315 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740383 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402224 4.188455 6.811785 4.132511 4.810838 22 C 6.622630 7.216201 1.368392 7.975532 8.487754 23 C 2.358199 2.380525 8.590341 1.383466 1.382244 24 C 7.874285 7.707618 1.466548 9.219146 9.076531 25 C 4.522267 4.151363 7.325866 5.119917 4.784047 26 C 9.083244 9.060682 2.503737 10.444407 10.427692 27 C 8.064143 7.478003 2.472178 9.355014 8.845358 28 C 10.270693 10.044787 3.769000 11.622405 11.422490 29 C 9.377968 8.637882 3.748474 10.650248 9.992458 30 C 10.408274 9.860954 4.259105 11.721403 11.230589 31 C 11.749454 11.073404 5.686460 13.046643 12.431127 32 H 2.760818 3.816946 4.306999 3.974931 4.781506 33 H 4.116698 4.454791 3.602457 5.440109 5.705747 34 H 2.947729 4.203393 4.621965 4.235533 5.205818 35 H 4.576348 3.790139 4.033837 5.595146 4.953746 36 H 3.408787 2.926056 5.315651 4.184061 3.783260 37 H 4.576542 4.561196 4.306011 5.529213 5.512099 38 H 3.955202 2.860589 4.879356 5.003833 4.168828 39 H 3.341528 1.079702 6.513794 3.859481 2.144235 40 H 2.146752 3.858635 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338382 4.694748 7.039692 4.004238 5.209397 43 H 7.534217 8.247875 2.209275 8.878384 9.507500 44 H 5.391278 4.667079 8.066025 5.860526 5.182444 45 H 9.207986 9.454520 2.733926 10.574678 10.798331 46 H 7.300197 6.520115 2.654665 8.544054 7.873884 47 H 11.200689 11.071989 4.642849 12.562478 12.449443 48 H 9.714055 8.717976 4.613319 10.928740 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763772 8.794369 0.000000 24 C 7.858195 2.533826 9.730168 0.000000 25 C 2.084631 7.647183 5.213019 8.084692 0.000000 26 C 8.895685 3.025000 11.030070 1.398391 9.195954 27 C 8.066068 3.762968 9.672807 1.398286 7.950510 28 C 9.966161 4.404187 12.122373 2.416914 10.061399 29 C 9.230796 4.943140 10.896720 2.417045 8.932922 30 C 10.122780 5.206366 12.067117 2.792794 9.945894 31 C 11.372044 6.610484 13.330349 4.220170 11.050816 32 H 4.770405 4.224608 4.818664 5.677303 5.910394 33 H 3.242544 3.771765 6.090678 4.619522 3.878426 34 H 2.644510 4.386041 5.191177 5.900058 4.125570 35 H 6.310433 4.835702 5.722504 4.811633 6.487979 36 H 5.977273 5.788442 4.312079 6.337266 6.423218 37 H 6.866093 4.695513 5.916394 5.335339 7.509513 38 H 3.744344 5.583953 5.055362 5.570201 3.224903 39 H 4.676464 7.180691 3.364805 7.310550 4.233851 40 H 4.580512 8.491037 2.155721 9.946750 5.813566 41 H 5.645368 9.351514 2.135856 9.737069 5.297898 42 H 1.077179 6.805461 4.890375 8.200890 3.141137 43 H 7.495835 1.076215 9.760843 2.939876 8.430392 44 H 3.125130 8.496513 5.740713 8.695976 1.076922 45 H 9.011396 2.729074 11.279735 2.155586 9.531854 46 H 7.465899 4.019538 8.764760 2.137951 7.245578 47 H 10.812126 5.065277 13.112437 3.397100 10.965712 48 H 9.583980 5.880748 11.042284 3.397311 9.067801 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111779 8.060190 7.485675 8.364497 33 H 5.684640 4.935854 6.782454 6.166410 6.994908 34 H 6.905682 6.393456 8.135111 7.703963 8.492318 35 H 6.155315 4.567261 7.079537 5.745958 6.908929 36 H 7.641655 6.262152 8.679881 7.488441 8.617480 37 H 6.510031 5.477933 7.585314 6.716376 7.679764 38 H 6.878419 5.241776 7.733335 6.315591 7.492526 39 H 8.692007 6.902671 9.568025 7.970182 9.251661 40 H 11.115090 10.188879 12.341801 11.511530 12.528665 41 H 11.112969 9.373989 12.033268 10.441323 11.732311 42 H 9.172697 8.566287 10.323524 9.787213 10.608049 43 H 2.918228 4.306194 4.251120 5.305741 5.287653 44 H 9.810037 8.420371 10.573006 9.292826 10.339623 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310406 3.326629 0.000000 34 H 9.860027 2.569547 1.773748 0.000000 35 H 8.144491 3.051610 4.221808 4.677291 0.000000 36 H 9.885686 2.507716 4.711255 4.520811 1.771418 37 H 8.977999 2.481677 4.887657 4.824465 1.768631 38 H 8.661115 4.021566 2.530848 3.477145 3.441560 39 H 10.395790 4.260708 4.486809 4.652142 3.443779 40 H 13.880473 4.514211 6.118361 4.702371 6.481136 41 H 12.868370 5.748870 6.554735 6.208339 5.498381 42 H 11.904173 4.686799 3.636813 2.543239 6.701915 43 H 6.621749 5.159313 4.589509 5.146974 5.893663 44 H 11.355659 6.844791 4.764703 5.173443 7.097980 45 H 4.571688 6.838859 5.867979 6.893388 6.637280 46 H 4.588435 5.533687 4.471874 5.918493 3.687642 47 H 2.665328 8.940390 7.657941 8.959189 8.104047 48 H 2.666965 8.006617 6.670010 8.255192 5.947829 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785408 0.000000 39 H 3.030775 4.588934 2.400732 0.000000 40 H 5.012727 6.203718 5.973796 4.938234 0.000000 41 H 4.425030 6.191362 4.726526 2.496964 4.284237 42 H 6.213074 6.990965 4.555227 5.339209 4.216704 43 H 6.831244 5.669366 6.558951 8.232596 9.327572 44 H 7.099283 8.264029 3.743436 4.593967 6.582512 45 H 7.975082 6.751390 7.385587 9.197414 11.158000 46 H 5.407586 4.834079 4.361618 5.890340 9.428253 47 H 9.673624 8.510782 8.750571 10.620950 13.245272 48 H 7.710647 7.101364 6.423456 7.945969 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129737 0.000000 43 H 10.390223 7.451945 0.000000 44 H 5.497805 4.153381 9.283167 0.000000 45 H 11.556146 9.167789 2.260226 10.223817 0.000000 46 H 8.356580 8.027167 4.769051 7.688032 4.279918 47 H 13.081593 11.124373 4.703253 11.485166 2.451355 48 H 10.378821 10.227720 6.322891 9.316637 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469061373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070742139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2425 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2300 1749. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003588 -0.000002081 2 9 0.000000199 -0.000003802 -0.000001265 3 9 0.000000188 -0.000000420 -0.000001672 4 8 -0.000000207 0.000001589 0.000000512 5 7 -0.000000961 -0.000002044 0.000002756 6 7 0.000000216 0.000000084 -0.000001163 7 7 -0.000000974 -0.000000207 0.000004051 8 7 -0.000001736 -0.000002449 0.000004728 9 7 -0.000000318 0.000005614 0.000001833 10 6 0.000000051 -0.000000337 0.000000004 11 6 0.000000565 -0.000000719 -0.000002149 12 6 -0.000000435 -0.000002098 0.000001153 13 6 0.000000100 -0.000000437 -0.000000549 14 6 0.000000945 0.000001131 -0.000003387 15 6 0.000000339 -0.000000961 -0.000001952 16 6 0.000000438 -0.000002008 -0.000001273 17 6 0.000000151 0.000001366 -0.000000360 18 6 0.000000488 -0.000000569 -0.000000971 19 6 -0.000000021 -0.000002199 -0.000001627 20 6 0.000000270 0.000001371 -0.000000791 21 6 -0.000000665 -0.000003079 0.000003373 22 6 0.000000157 -0.000002438 -0.000001482 23 6 0.000000570 -0.000000441 -0.000000951 24 6 -0.000000031 0.000000692 -0.000000563 25 6 -0.000001098 -0.000000820 0.000005279 26 6 0.000000200 0.000000152 -0.000000404 27 6 0.000000123 0.000002649 0.000000177 28 6 0.000000032 0.000001390 -0.000000015 29 6 0.000000133 0.000003990 0.000000654 30 6 -0.000000135 0.000003243 0.000000866 31 6 -0.000000102 0.000004666 0.000001211 32 1 0.000000697 -0.000002072 -0.000002772 33 1 -0.000000529 -0.000001740 0.000001688 34 1 -0.000000263 -0.000003377 0.000000615 35 1 0.000000787 0.000002330 -0.000002795 36 1 0.000000956 0.000001338 -0.000003729 37 1 0.000001271 0.000000721 -0.000004845 38 1 -0.000000360 0.000001470 0.000001890 39 1 0.000000067 0.000002673 0.000000037 40 1 0.000000415 -0.000003523 -0.000001871 41 1 0.000000245 0.000002684 -0.000000522 42 1 -0.000000961 -0.000004787 0.000002909 43 1 0.000000213 -0.000003494 -0.000001353 44 1 -0.000001638 0.000000345 0.000006286 45 1 0.000000160 -0.000001408 -0.000000719 46 1 0.000000100 0.000003217 -0.000000052 47 1 -0.000000088 0.000000823 0.000000245 48 1 -0.000000074 0.000005478 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000059 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -5.46D-12 DEPred=-3.31D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.82128473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.45637. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 -0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00001 -0.00001 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00001 -0.00001 -2.24633 D15 -0.17689 -0.00000 -0.00001 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 -0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96976 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 -0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00001 -0.93016 D53 2.21343 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 -0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 0.00000 -0.00001 1.85359 D64 -1.27817 -0.00000 -0.00001 -0.00000 -0.00002 -1.27819 D65 -2.27088 -0.00000 -0.00001 0.00000 -0.00001 -2.27089 D66 0.88053 -0.00000 -0.00002 -0.00000 -0.00002 0.88051 D67 -0.17794 -0.00000 -0.00002 0.00000 -0.00001 -0.17796 D68 2.97347 -0.00000 -0.00002 -0.00000 -0.00002 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03718 -0.00000 -0.00002 0.00001 -0.00002 -3.03719 D90 0.10462 -0.00000 -0.00002 0.00001 -0.00002 0.10460 D91 0.10998 -0.00000 -0.00002 0.00001 -0.00002 0.10996 D92 -3.03141 -0.00000 -0.00002 0.00001 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.002602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589718 2.604816 2 9 0 -3.553215 -0.922593 1.742779 3 9 0 -6.929467 -0.949146 -1.488825 4 8 0 -0.781925 0.296187 -1.225486 5 7 0 -2.162973 1.985910 0.796609 6 7 0 1.557652 -1.052115 0.242962 7 7 0 -1.952324 2.722405 -0.314873 8 7 0 -3.770022 3.465081 0.788684 9 7 0 8.637571 0.813673 -1.740350 10 6 0 -1.499930 -0.193385 -0.121938 11 6 0 -0.867507 -1.557386 0.270761 12 6 0 -1.362016 0.809635 1.042967 13 6 0 -2.968106 -0.399161 -0.485153 14 6 0 -0.773075 -2.484135 -0.937959 15 6 0 0.486265 -1.378405 0.890778 16 6 0 -3.928670 -0.756613 0.453161 17 6 0 -3.409642 -0.235969 -1.795242 18 6 0 2.649081 -0.943728 1.072458 19 6 0 -5.261912 -0.947340 0.151704 20 6 0 -4.738700 -0.418089 -2.151158 21 6 0 -3.256419 2.432405 1.429547 22 6 0 2.388545 -1.197883 2.391557 23 6 0 -5.642524 -0.770702 -1.166595 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940980 3.596734 -0.270606 26 6 0 5.117471 -0.564184 1.250499 27 6 0 4.009621 -0.218126 -0.859923 28 6 0 6.324767 -0.207201 0.682296 29 6 0 5.212701 0.139658 -1.438556 30 6 0 6.379306 0.147853 -0.669338 31 6 0 7.625308 0.515409 -1.260764 32 1 0 -1.527375 -1.994834 1.021246 33 1 0 -0.315936 1.101869 1.117542 34 1 0 -1.683436 0.381058 1.987346 35 1 0 -0.090131 -2.060865 -1.669905 36 1 0 -1.751060 -2.613699 -1.398590 37 1 0 -0.399886 -3.460435 -0.633899 38 1 0 -1.005502 1.237560 -1.313765 39 1 0 -2.679805 0.034334 -2.543594 40 1 0 -5.973246 -1.219440 0.915806 41 1 0 -5.075232 -0.290671 -3.169001 42 1 0 -3.627207 1.983662 2.335892 43 1 0 3.062512 -1.175378 3.230306 44 1 0 -3.059335 4.354100 -1.027012 45 1 0 5.093020 -0.845583 2.293887 46 1 0 3.100970 -0.226736 -1.443287 47 1 0 7.228190 -0.204188 1.274674 48 1 0 5.256853 0.414148 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531194 4.239820 6.277936 0.000000 5 N 4.945538 3.359672 6.046257 2.975118 0.000000 6 N 2.557852 5.327963 8.662614 3.073740 4.835201 7 N 5.860519 4.481383 6.295267 2.843516 1.349886 8 N 7.010913 4.495441 5.886811 4.798697 2.184174 9 N 9.332349 12.796955 15.668550 9.447739 11.156257 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549314 2.879532 6.363944 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165807 6.368737 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981800 4.283216 16 C 5.204051 1.353378 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238450 9.915079 4.311582 5.640456 19 C 6.511873 2.334905 2.339247 4.849052 4.315470 20 C 7.345988 4.101542 2.349503 4.125910 4.593791 21 C 5.787707 3.382634 5.782998 4.211384 1.339997 22 C 1.711771 5.983411 10.096760 5.036578 5.778989 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608445 11.058024 5.102005 6.627971 25 C 6.977606 4.985265 6.169045 4.057946 2.083026 26 C 4.699343 8.692042 12.360453 6.455510 7.727475 27 C 4.960117 8.029123 10.981509 4.832915 6.760384 28 C 6.069808 9.960468 13.451355 7.375506 8.767242 29 C 6.275437 9.385656 12.190991 6.000453 7.924972 30 C 6.751812 10.277116 13.379028 7.184325 8.859909 31 C 8.175441 11.663983 14.630051 8.410164 10.109679 32 H 2.791836 2.402985 6.047852 3.294280 4.037421 33 H 3.250083 3.869024 7.398554 2.521121 2.072697 34 H 3.180966 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993498 6.931466 2.496353 5.172693 36 H 4.822956 3.996974 5.440108 3.071908 5.113215 37 H 3.908827 4.693903 7.047900 3.822059 5.900636 38 H 5.136278 4.527645 6.317095 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902912 40 H 6.928410 2.574598 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646088 2.967083 5.842495 4.860722 2.124471 43 H 2.444568 6.785608 11.052647 6.066241 6.574368 44 H 7.932412 5.979896 6.581460 4.657537 3.120478 45 H 4.431103 8.664122 12.603960 6.942953 7.931496 46 H 4.882447 7.410358 10.056521 3.923997 6.133680 47 H 6.770410 10.815448 14.444070 8.406136 9.655000 48 H 7.094788 9.861946 12.302542 6.169366 8.263017 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006210 2.252428 0.000000 9 N 7.585509 10.854544 12.937323 0.000000 10 C 3.196776 2.956977 4.400787 10.315152 0.000000 11 C 2.477391 4.453808 5.823917 10.000649 1.553921 12 C 3.553953 2.418860 3.593681 10.379721 1.543397 13 C 4.630225 3.287093 4.147059 11.736193 1.526371 14 C 2.979521 5.374655 6.881581 10.003980 2.538059 15 C 1.293832 4.921072 6.448701 8.841483 2.524844 16 C 5.498294 4.074234 4.237977 12.852537 2.558660 17 C 5.430873 3.614863 4.528169 12.092977 2.539440 18 C 1.375147 6.044680 7.792497 6.845608 4.382225 19 C 6.820980 4.963678 4.701164 14.137775 3.846536 20 C 6.765933 4.582416 4.965886 13.439146 3.828558 21 C 6.060127 2.197218 1.319437 12.415133 3.519536 22 C 2.308266 6.444887 7.889257 7.756890 4.737817 23 C 7.342246 5.152164 5.027051 14.379171 4.311112 24 C 2.445947 6.802171 8.711649 5.379324 5.490867 25 C 6.489471 1.320549 1.351569 11.998684 4.057552 26 C 3.731691 7.951985 9.769124 4.820246 6.768388 27 C 2.814968 6.669977 8.763947 4.822622 5.558812 28 C 4.861304 8.836695 10.742519 3.501495 7.865931 29 C 4.196094 7.698755 9.834040 3.503586 6.848636 30 C 5.051787 8.727544 10.776765 2.586532 7.905596 31 C 6.444747 9.874036 11.947985 1.159155 9.223301 32 H 3.318409 4.921193 5.907133 10.901388 2.133739 33 H 2.985777 2.712143 4.198050 9.402972 2.148451 34 H 3.949874 3.294604 3.911755 10.982079 2.193795 35 H 2.718791 5.308817 7.079713 9.189163 2.805568 36 H 4.010089 5.448756 6.768451 10.944740 2.747876 37 H 3.225035 6.382738 7.832262 10.058224 3.485085 38 H 3.773031 2.024604 4.126101 9.661807 1.926789 39 H 5.186648 3.566812 4.905372 11.372580 2.703402 40 H 7.562747 5.763725 5.178330 14.988819 4.705344 41 H 7.497762 5.193960 5.610037 13.831182 4.698599 42 H 6.362316 3.221417 2.146823 12.977265 3.912259 43 H 3.347241 7.273898 8.612717 7.729491 5.746106 44 H 7.221950 2.096436 2.142938 12.241777 4.891884 45 H 4.092404 8.317033 9.970003 5.620680 7.051848 46 H 2.430332 5.958736 8.113059 5.641334 4.786999 47 H 5.825669 9.765934 11.604326 3.480340 8.839159 48 H 4.823141 7.873964 10.074420 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377677 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868138 5.811505 20 C 4.706360 4.807467 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430301 5.995369 5.368447 22 C 3.902421 4.462682 6.132464 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510377 6.982252 5.285700 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145429 6.626779 8.271413 6.570699 4.715976 27 C 5.182513 5.790662 6.990129 5.292926 4.101858 28 C 7.329472 7.762130 9.367885 7.628172 5.958463 29 C 6.539927 7.059300 8.253781 6.554723 5.483567 30 C 7.503860 7.956004 9.365215 7.626012 6.284215 31 C 8.875244 9.282550 10.661071 8.923805 7.692958 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714768 1.085744 2.893504 4.194699 3.000962 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421654 2.686498 3.747834 3.732110 39 H 3.706561 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663717 6.461516 41 H 5.580455 5.721828 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751074 6.231002 5.505679 43 H 4.934560 5.319885 7.125693 5.813691 3.485923 44 H 6.436924 4.441727 4.784917 7.210851 7.007910 45 H 6.334633 6.780268 8.538390 6.894980 4.845080 46 H 4.522985 5.212846 6.146660 4.512142 3.689292 47 H 8.269177 8.652928 10.348887 8.608957 6.854175 48 H 6.998265 7.509689 8.503012 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740382 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188432 6.811808 4.132502 4.810814 22 C 6.622635 7.216199 1.368392 7.975538 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707619 1.466548 9.219153 9.076530 25 C 4.522279 4.151358 7.325872 5.119930 4.784045 26 C 9.083251 9.060680 2.503737 10.444413 10.427690 27 C 8.064157 7.478008 2.472178 9.355024 8.845360 28 C 10.270702 10.044786 3.769000 11.622412 11.422488 29 C 9.377983 8.637888 3.748475 10.650259 9.992460 30 C 10.408286 9.860957 4.259105 11.721413 11.230589 31 C 11.749468 11.073407 5.686461 13.046653 12.431127 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454789 3.602475 5.440110 5.705745 34 H 2.947727 4.203389 4.621989 4.235531 5.205813 35 H 4.576337 3.790133 4.033836 5.595133 4.953737 36 H 3.408773 2.926060 5.315649 4.184046 3.783259 37 H 4.576535 4.561199 4.306004 5.529206 5.512101 38 H 3.955208 2.860594 4.879350 5.003841 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338362 4.694717 7.039722 4.004212 5.209362 43 H 7.534223 8.247872 2.209275 8.878391 9.507500 44 H 5.391294 4.667079 8.066026 5.860545 5.182448 45 H 9.207989 9.454515 2.733927 10.574683 10.798328 46 H 7.300214 6.520124 2.654666 8.544066 7.873889 47 H 11.200696 11.071986 4.642849 12.562484 12.449440 48 H 9.714072 8.717984 4.613319 10.928752 10.035615 21 22 23 24 25 21 C 0.000000 22 C 6.780123 0.000000 23 C 4.763754 8.794373 0.000000 24 C 7.858228 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213026 8.084709 0.000000 26 C 8.895709 3.025000 11.030072 1.398391 9.195957 27 C 8.066122 3.762969 9.672812 1.398286 7.950554 28 C 9.966194 4.404187 12.122375 2.416914 10.061412 29 C 9.230855 4.943141 10.896725 2.417045 8.932972 30 C 10.122830 5.206367 12.067120 2.792795 9.945928 31 C 11.372098 6.610485 13.330353 4.220170 11.050856 32 H 4.770403 4.224608 4.818672 5.677302 5.910397 33 H 3.242547 3.771762 6.090677 4.619553 3.878423 34 H 2.644511 4.386054 5.191173 5.900089 4.125571 35 H 6.310424 4.835705 5.722491 4.811629 6.487973 36 H 5.977259 5.788444 4.312070 6.337262 6.423218 37 H 6.866087 4.695516 5.916391 5.335325 7.509512 38 H 3.744335 5.583936 5.055369 5.570203 3.224897 39 H 4.676439 7.180686 3.364805 7.310547 4.233838 40 H 4.580508 8.491046 2.155722 9.946759 5.813583 41 H 5.645340 9.351513 2.135856 9.737066 5.297890 42 H 1.077179 6.805483 4.890341 8.200931 3.141137 43 H 7.495846 1.076215 9.760848 2.939877 8.430382 44 H 3.125130 8.496501 5.740727 8.695988 1.076922 45 H 9.011404 2.729073 11.279736 2.155586 9.531839 46 H 7.465963 4.019540 8.764767 2.137951 7.245637 47 H 10.812152 5.065276 13.112438 3.397100 10.965716 48 H 9.584051 5.880749 11.042290 3.397311 9.067867 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111777 8.060189 7.485674 8.364496 33 H 5.684656 4.935909 6.782480 6.166467 6.994951 34 H 6.905705 6.393501 8.135140 7.704010 8.492358 35 H 6.155317 4.567245 7.079536 5.745942 6.908920 36 H 7.641656 6.262139 8.679879 7.488427 8.617472 37 H 6.510027 5.477902 7.585305 6.716344 7.679742 38 H 6.878410 5.241798 7.733332 6.315616 7.492538 39 H 8.692001 6.902674 9.568021 7.970185 9.251660 40 H 11.115098 10.188890 12.341810 11.511541 12.528676 41 H 11.112965 9.373988 12.033263 10.441321 11.732308 42 H 9.172731 8.566344 10.323567 9.787277 10.608105 43 H 2.918227 4.306196 4.251120 5.305743 5.287654 44 H 9.810033 8.420411 10.573012 9.292872 10.339651 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310453 3.326625 0.000000 34 H 9.860070 2.569546 1.773748 0.000000 35 H 8.144482 3.051610 4.221817 4.677295 0.000000 36 H 9.885676 2.507716 4.711258 4.520808 1.771418 37 H 8.977975 2.481677 4.887659 4.824468 1.768631 38 H 8.661131 4.021567 2.530843 3.477143 3.441561 39 H 10.395790 4.260717 4.486807 4.652138 3.443778 40 H 13.880484 4.514214 6.118361 4.702369 6.481122 41 H 12.868366 5.748881 6.554733 6.208334 5.498373 42 H 11.904235 4.686792 3.636819 2.543240 6.701904 43 H 6.621751 5.159314 4.589502 5.146986 5.893667 44 H 11.355694 6.844796 4.764700 5.173443 7.097976 45 H 4.571688 6.838861 5.867977 6.893400 6.637289 46 H 4.588434 5.533685 4.471944 5.918546 3.687615 47 H 2.665328 8.940390 7.657958 8.959213 8.104050 48 H 2.666965 8.006614 6.670078 8.255246 5.947806 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030788 4.588941 2.400735 0.000000 40 H 5.012708 6.203708 5.973803 4.938234 0.000000 41 H 4.425034 6.191366 4.726531 2.496964 4.284237 42 H 6.213052 6.990955 4.555217 5.339180 4.216682 43 H 6.831246 5.669371 6.558932 8.232590 9.327582 44 H 7.099287 8.264029 3.743432 4.593958 6.582535 45 H 7.975089 6.751399 7.385567 9.197407 11.158007 46 H 5.407567 4.834036 4.361657 5.890348 9.428265 47 H 9.673625 8.510778 8.750562 10.620944 13.245281 48 H 7.710628 7.101322 6.423493 7.945976 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.390222 7.451970 0.000000 44 H 5.497805 4.153381 9.283151 0.000000 45 H 11.556142 9.167810 2.260223 10.223794 0.000000 46 H 8.356581 8.027230 4.769053 7.688089 4.279919 47 H 13.081587 11.124411 4.703252 11.485162 2.451354 48 H 10.378820 10.227792 6.322893 9.316702 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461929728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063610478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2314 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 485 432. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000003465 -0.000002094 2 9 0.000000202 -0.000003800 -0.000001355 3 9 0.000000369 -0.000000418 -0.000001573 4 8 -0.000000092 0.000001449 0.000000561 5 7 -0.000000808 -0.000001897 0.000002927 6 7 0.000000364 0.000000239 -0.000001236 7 7 -0.000001058 -0.000000256 0.000003855 8 7 -0.000001341 -0.000002529 0.000004932 9 7 -0.000000186 0.000005701 0.000001747 10 6 0.000000041 -0.000000403 -0.000000283 11 6 0.000000512 -0.000000697 -0.000002101 12 6 -0.000000365 -0.000002028 0.000001224 13 6 0.000000146 -0.000000376 -0.000000608 14 6 0.000000921 0.000001053 -0.000003434 15 6 0.000000409 -0.000001140 -0.000001803 16 6 0.000000268 -0.000002109 -0.000001097 17 6 0.000000126 0.000001312 -0.000000366 18 6 0.000000279 -0.000000558 -0.000001068 19 6 0.000000280 -0.000002154 -0.000001452 20 6 0.000000258 0.000001347 -0.000000694 21 6 -0.000001059 -0.000003186 0.000003473 22 6 0.000000291 -0.000002551 -0.000001499 23 6 0.000000313 -0.000000383 -0.000001328 24 6 0.000000144 0.000000748 -0.000000439 25 6 -0.000001327 -0.000000706 0.000005186 26 6 0.000000055 0.000000063 -0.000000404 27 6 0.000000093 0.000002708 0.000000106 28 6 -0.000000003 0.000001326 0.000000219 29 6 -0.000000043 0.000003986 0.000000610 30 6 -0.000000040 0.000003310 0.000000685 31 6 -0.000000236 0.000004573 0.000001348 32 1 0.000000641 -0.000002013 -0.000002797 33 1 -0.000000502 -0.000001709 0.000001717 34 1 -0.000000300 -0.000003490 0.000000659 35 1 0.000000816 0.000002364 -0.000002816 36 1 0.000001001 0.000001363 -0.000003680 37 1 0.000001267 0.000000763 -0.000004827 38 1 -0.000000432 0.000001497 0.000001880 39 1 0.000000072 0.000002648 0.000000074 40 1 0.000000341 -0.000003510 -0.000001895 41 1 0.000000247 0.000002668 -0.000000510 42 1 -0.000000879 -0.000004686 0.000002818 43 1 0.000000216 -0.000003505 -0.000001362 44 1 -0.000001581 0.000000333 0.000006238 45 1 0.000000157 -0.000001421 -0.000000810 46 1 0.000000126 0.000003218 -0.000000007 47 1 -0.000000029 0.000000820 0.000000241 48 1 -0.000000060 0.000005502 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000025 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.64D-12 DEPred=-2.00D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.44577585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00003 0.00003 -3.03716 D90 0.10460 0.00000 0.00000 0.00003 0.00003 0.10463 D91 0.10996 0.00000 0.00000 0.00003 0.00003 0.10999 D92 -3.03143 0.00000 0.00000 0.00003 0.00003 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.413116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589747 2.604814 2 9 0 -3.553208 -0.922566 1.742788 3 9 0 -6.929475 -0.949134 -1.488801 4 8 0 -0.781924 0.296163 -1.225504 5 7 0 -2.162952 1.985910 0.796588 6 7 0 1.557647 -1.052121 0.242964 7 7 0 -1.952315 2.722390 -0.314906 8 7 0 -3.769988 3.465095 0.788672 9 7 0 8.637554 0.813728 -1.740330 10 6 0 -1.499927 -0.193396 -0.121948 11 6 0 -0.867511 -1.557397 0.270760 12 6 0 -1.361999 0.809633 1.042948 13 6 0 -2.968106 -0.399165 -0.485153 14 6 0 -0.773082 -2.484154 -0.937955 15 6 0 0.486260 -1.378419 0.890777 16 6 0 -3.928668 -0.756599 0.453170 17 6 0 -3.409646 -0.235987 -1.795243 18 6 0 2.649076 -0.943741 1.072460 19 6 0 -5.261913 -0.947320 0.151720 20 6 0 -4.738708 -0.418103 -2.151151 21 6 0 -3.256384 2.432422 1.429539 22 6 0 2.388541 -1.197908 2.391557 23 6 0 -5.642530 -0.770696 -1.166579 24 6 0 3.943389 -0.573156 0.490923 25 6 0 -2.940962 3.596729 -0.270633 26 6 0 5.117470 -0.564222 1.250495 27 6 0 4.009605 -0.218078 -0.859905 28 6 0 6.324763 -0.207225 0.682296 29 6 0 5.212682 0.139720 -1.438535 30 6 0 6.379293 0.147880 -0.669325 31 6 0 7.625293 0.515451 -1.260747 32 1 0 -1.527383 -1.994837 1.021247 33 1 0 -0.315916 1.101861 1.117514 34 1 0 -1.683414 0.381065 1.987333 35 1 0 -0.090134 -2.060892 -1.669901 36 1 0 -1.751067 -2.613714 -1.398587 37 1 0 -0.399901 -3.460455 -0.633887 38 1 0 -1.005502 1.237535 -1.313792 39 1 0 -2.679811 0.034301 -2.543602 40 1 0 -5.973247 -1.219404 0.915829 41 1 0 -5.075243 -0.290695 -3.168993 42 1 0 -3.627161 1.983694 2.335895 43 1 0 3.062508 -1.175406 3.230306 44 1 0 -3.059323 4.354087 -1.027047 45 1 0 5.093025 -0.845663 2.293872 46 1 0 3.100949 -0.226662 -1.443262 47 1 0 7.228192 -0.204240 1.274667 48 1 0 5.256828 0.414250 -2.482565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945552 3.359664 6.046258 2.975121 0.000000 6 N 2.557852 5.327954 8.662612 3.073737 4.835182 7 N 5.860539 4.481369 6.295256 2.843516 1.349886 8 N 7.010923 4.495431 5.886821 4.798704 2.184174 9 N 9.332348 12.796933 15.668546 9.447724 11.156204 10 C 3.792632 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549327 2.879529 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824840 14 C 3.953261 4.165818 6.368744 2.795160 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204049 1.353377 3.579548 3.718636 3.279794 17 C 6.195072 3.606891 3.604398 2.740932 3.634373 18 C 2.534874 6.238438 9.915076 4.311584 5.640441 19 C 6.511868 2.334905 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593796 21 C 5.787714 3.382629 5.783012 4.211390 1.339997 22 C 1.711771 5.983402 10.096756 5.036589 5.778989 23 C 7.455127 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608430 11.058021 5.102001 6.627945 25 C 6.977622 4.985252 6.169038 4.057950 2.083026 26 C 4.699343 8.692032 12.360452 6.455516 7.727467 27 C 4.960115 8.029100 10.981504 4.832893 6.760325 28 C 6.069808 9.960455 13.451354 7.375507 8.767223 29 C 6.275435 9.385632 12.190985 6.000430 7.924908 30 C 6.751811 10.277097 13.379024 7.184313 8.859865 31 C 8.175441 11.663961 14.630047 8.410150 10.109630 32 H 2.791834 2.402988 6.047845 3.294280 4.037421 33 H 3.250105 3.869022 7.398555 2.521120 2.072698 34 H 3.180971 2.292463 6.432270 3.337995 2.055081 35 H 4.379216 4.993507 6.931479 2.496352 5.172693 36 H 4.822951 3.996990 5.440117 3.071901 5.113217 37 H 3.908814 4.693912 7.047904 3.822058 5.900636 38 H 5.136298 4.527640 6.317089 0.971578 2.520608 39 H 6.388345 4.477896 4.487694 2.325495 3.902921 40 H 6.928404 2.574599 2.601857 5.816535 4.980623 41 H 8.294217 5.180873 2.587425 4.749120 5.421274 42 H 5.646087 2.967085 5.842521 4.860730 2.124471 43 H 2.444569 6.785598 11.052642 6.066252 6.574370 44 H 7.932431 5.979880 6.581447 4.657540 3.120478 45 H 4.431103 8.664118 12.603961 6.942967 7.931511 46 H 4.882444 7.410330 10.056513 3.923961 6.133600 47 H 6.770411 10.815438 14.444070 8.406141 9.654993 48 H 7.094787 9.861918 12.302535 6.169334 8.262935 6 7 8 9 10 6 N 0.000000 7 N 5.184398 0.000000 8 N 7.006192 2.252428 0.000000 9 N 7.585508 10.854499 12.937259 0.000000 10 C 3.196768 2.956974 4.400791 10.315133 0.000000 11 C 2.477391 4.453805 5.823919 10.000649 1.553920 12 C 3.553932 2.418860 3.593681 10.379678 1.543397 13 C 4.630220 3.287084 4.147065 11.736180 1.526371 14 C 2.979527 5.374652 6.881587 10.003994 2.538059 15 C 1.293832 4.921073 6.448698 8.841483 2.524844 16 C 5.498288 4.074221 4.237976 12.852521 2.558660 17 C 5.430871 3.614859 4.528186 12.092971 2.539440 18 C 1.375147 6.044675 7.792480 6.845608 4.382221 19 C 6.820976 4.963663 4.701165 14.137763 3.846536 20 C 6.765932 4.582409 4.965904 13.439142 3.828558 21 C 6.060106 2.197218 1.319437 12.415071 3.519541 22 C 2.308266 6.444898 7.889253 7.756889 4.737820 23 C 7.342244 5.152153 5.027061 14.379164 4.311112 24 C 2.445947 6.802155 8.711619 5.379324 5.490858 25 C 6.489458 1.320549 1.351569 11.998630 4.057552 26 C 3.731690 7.951991 9.769113 4.820246 6.768387 27 C 2.814969 6.669922 8.763882 4.822622 5.558789 28 C 4.861302 8.836689 10.742497 3.501494 7.865925 29 C 4.196094 7.698695 9.833968 3.503586 6.848612 30 C 5.051787 8.727509 10.776714 2.586532 7.905581 31 C 6.444747 9.873994 11.947926 1.159155 9.223284 32 H 3.318410 4.921190 5.907134 10.901389 2.133739 33 H 2.985752 2.712147 4.198050 9.402921 2.148450 34 H 3.949851 3.294604 3.911754 10.982033 2.193796 35 H 2.718796 5.308816 7.079721 9.189175 2.805569 36 H 4.010093 5.448750 6.768461 10.944752 2.747875 37 H 3.225047 6.382736 7.832267 10.058252 3.485085 38 H 3.773029 2.024605 4.126108 9.661784 1.926788 39 H 5.186647 3.566814 4.905393 11.372577 2.703401 40 H 7.562743 5.763709 5.178325 14.988806 4.705344 41 H 7.497762 5.193956 5.610059 13.831183 4.698599 42 H 6.362292 3.221417 2.146823 12.977198 3.912267 43 H 3.347241 7.273912 8.612713 7.729489 5.746109 44 H 7.221940 2.096436 2.142938 12.241725 4.891882 45 H 4.092401 8.317063 9.970018 5.620681 7.051855 46 H 2.430334 5.958655 8.112975 5.641334 4.786965 47 H 5.825667 9.765941 11.604317 3.480340 8.839158 48 H 4.823142 7.873881 10.074326 3.484221 7.183000 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479928 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868147 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792508 2.524201 3.430311 5.995376 5.368441 22 C 3.902421 4.462680 6.132464 4.768221 2.429731 23 C 5.048331 5.069753 2.784765 5.167178 6.493390 24 C 4.915481 5.510352 6.982246 5.285707 3.572124 25 C 5.581874 3.462156 4.001740 6.490158 6.151977 26 C 6.145427 6.626769 8.271412 6.570696 4.715974 27 C 5.182513 5.790611 6.990113 5.292947 4.101858 28 C 7.329470 7.762112 9.367881 7.628173 5.958462 29 C 6.539927 7.059247 8.253764 6.554744 5.483567 30 C 7.503859 7.955966 9.365204 7.626023 6.284214 31 C 8.875243 9.282509 10.661058 8.923818 7.692957 32 H 1.090878 2.809426 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714766 1.085744 2.893507 4.194698 3.000951 35 H 2.150346 4.149350 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747831 3.732117 39 H 3.706557 3.898860 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663728 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941636 2.860260 3.751091 6.231013 5.505670 43 H 4.934560 5.319885 7.125692 5.813688 3.485923 44 H 6.436923 4.441727 4.784911 7.210851 7.007912 45 H 6.334630 6.780276 8.538394 6.894967 4.845078 46 H 4.522986 5.212778 6.146638 4.512174 3.689293 47 H 8.269176 8.652919 10.348886 8.608953 6.854174 48 H 6.998266 7.509623 8.502990 6.866322 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402222 4.188450 6.811787 4.132508 4.810833 22 C 6.622630 7.216201 1.368392 7.975532 8.487754 23 C 2.358199 2.380525 8.590341 1.383466 1.382244 24 C 7.874285 7.707617 1.466548 9.219145 9.076530 25 C 4.522268 4.151362 7.325864 5.119919 4.784047 26 C 9.083246 9.060683 2.503737 10.444408 10.427693 27 C 8.064140 7.477999 2.472177 9.355011 8.845355 28 C 10.270694 10.044787 3.768999 11.622406 11.422490 29 C 9.377965 8.637878 3.748474 10.650245 9.992454 30 C 10.408273 9.860952 4.259104 11.721402 11.230587 31 C 11.749453 11.073402 5.686460 13.046641 12.431124 32 H 2.760818 3.816947 4.306999 3.974932 4.781506 33 H 4.116698 4.454790 3.602457 5.440109 5.705746 34 H 2.947728 4.203393 4.621966 4.235533 5.205818 35 H 4.576348 3.790139 4.033837 5.595145 4.953746 36 H 3.408787 2.926056 5.315651 4.184061 3.783260 37 H 4.576542 4.561196 4.306011 5.529213 5.512100 38 H 3.955203 2.860590 4.879355 5.003834 4.168829 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338377 4.694741 7.039694 4.004232 5.209390 43 H 7.534218 8.247875 2.209275 8.878384 9.507500 44 H 5.391280 4.667079 8.066023 5.860529 5.182445 45 H 9.207989 9.454522 2.733926 10.574682 10.798333 46 H 7.300192 6.520109 2.654665 8.544049 7.873879 47 H 11.200691 11.071990 4.642849 12.562480 12.449444 48 H 9.714050 8.717970 4.613319 10.928735 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780114 0.000000 23 C 4.763768 8.794370 0.000000 24 C 7.858195 2.533826 9.730168 0.000000 25 C 2.084631 7.647183 5.213020 8.084689 0.000000 26 C 8.895693 3.025001 11.030071 1.398391 9.195959 27 C 8.066058 3.762967 9.672804 1.398286 7.950495 28 C 9.966167 4.404187 12.122373 2.416914 10.061401 29 C 9.230786 4.943139 10.896717 2.417045 8.932906 30 C 10.122778 5.206366 12.067115 2.792794 9.945887 31 C 11.372040 6.610484 13.330347 4.220170 11.050807 32 H 4.770406 4.224608 4.818665 5.677303 5.910395 33 H 3.242545 3.771765 6.090678 4.619522 3.878425 34 H 2.644510 4.386043 5.191176 5.900058 4.125571 35 H 6.310431 4.835702 5.722503 4.811634 6.487977 36 H 5.977270 5.788442 4.312079 6.337267 6.423218 37 H 6.866092 4.695512 5.916394 5.335340 7.509513 38 H 3.744341 5.583952 5.055363 5.570199 3.224900 39 H 4.676459 7.180691 3.364805 7.310548 4.233849 40 H 4.580511 8.491038 2.155721 9.946750 5.813568 41 H 5.645362 9.351514 2.135856 9.737067 5.297897 42 H 1.077179 6.805465 4.890367 8.200892 3.141137 43 H 7.495838 1.076215 9.760844 2.939876 8.430392 44 H 3.125130 8.496512 5.740716 8.695972 1.076922 45 H 9.011411 2.729075 11.279737 2.155586 9.531866 46 H 7.465881 4.019537 8.764756 2.137951 7.245554 47 H 10.812137 5.065278 13.112438 3.397100 10.965720 48 H 9.583963 5.880747 11.042279 3.397311 9.067777 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485676 8.364497 33 H 5.684646 4.935844 6.782458 6.166401 6.994905 34 H 6.905687 6.393450 8.135115 7.703957 8.492317 35 H 6.155312 4.567266 7.079535 5.745962 6.908930 36 H 7.641653 6.262156 8.679879 7.488445 8.617481 37 H 6.510026 5.477941 7.585311 6.716383 7.679766 38 H 6.878421 5.241767 7.733336 6.315581 7.492522 39 H 8.692007 6.902667 9.568025 7.970178 9.251658 40 H 11.115091 10.188877 12.341802 11.511527 12.528664 41 H 11.112969 9.373986 12.033268 10.441319 11.732309 42 H 9.172706 8.566279 10.323532 9.787205 10.608048 43 H 2.918229 4.306193 4.251121 5.305740 5.287652 44 H 9.810041 8.420355 10.573008 9.292808 10.339614 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310403 3.326629 0.000000 34 H 9.860026 2.569548 1.773748 0.000000 35 H 8.144493 3.051610 4.221809 4.677292 0.000000 36 H 9.885687 2.507716 4.711255 4.520811 1.771418 37 H 8.978002 2.481677 4.887657 4.824466 1.768631 38 H 8.661110 4.021567 2.530847 3.477145 3.441560 39 H 10.395787 4.260709 4.486809 4.652142 3.443779 40 H 13.880471 4.514212 6.118361 4.702370 6.481136 41 H 12.868367 5.748871 6.554735 6.208339 5.498380 42 H 11.904171 4.686798 3.636815 2.543240 6.701913 43 H 6.621749 5.159313 4.589509 5.146976 5.893663 44 H 11.355649 6.844792 4.764702 5.173443 7.097979 45 H 4.571688 6.838858 5.867990 6.893399 6.637275 46 H 4.588435 5.533688 4.471858 5.918483 3.687652 47 H 2.665327 8.940389 7.657948 8.959196 8.104044 48 H 2.666965 8.006618 6.669997 8.255183 5.947836 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030776 4.588935 2.400732 0.000000 40 H 5.012726 6.203718 5.973797 4.938234 0.000000 41 H 4.425030 6.191362 4.726526 2.496964 4.284237 42 H 6.213070 6.990963 4.555224 5.339203 4.216698 43 H 6.831244 5.669366 6.558949 8.232596 9.327572 44 H 7.099283 8.264028 3.743434 4.593965 6.582516 45 H 7.975077 6.751381 7.385593 9.197416 11.158004 46 H 5.407594 4.834093 4.361602 5.890334 9.428248 47 H 9.673621 8.510776 8.750574 10.620951 13.245275 48 H 7.710653 7.101375 6.423442 7.945963 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129729 0.000000 43 H 10.390223 7.451950 0.000000 44 H 5.497806 4.153381 9.283165 0.000000 45 H 11.556148 9.167806 2.260229 10.223829 0.000000 46 H 8.356576 8.027151 4.769049 7.688006 4.279918 47 H 13.081594 11.124385 4.703255 11.485173 2.451355 48 H 10.378816 10.227706 6.322890 9.316610 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2469993123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071673868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2377 718. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000500 -0.000003466 -0.000002070 2 9 0.000000188 -0.000003808 -0.000001363 3 9 0.000000263 -0.000000425 -0.000001652 4 8 -0.000000163 0.000001536 0.000000540 5 7 -0.000001000 -0.000001954 0.000002811 6 7 0.000000167 0.000000162 -0.000001292 7 7 -0.000000987 -0.000000356 0.000004148 8 7 -0.000001682 -0.000002520 0.000004839 9 7 -0.000000296 0.000005627 0.000001813 10 6 0.000000012 -0.000000353 -0.000000054 11 6 0.000000529 -0.000000737 -0.000002126 12 6 -0.000000437 -0.000001972 0.000001177 13 6 0.000000059 -0.000000479 -0.000000461 14 6 0.000000915 0.000001087 -0.000003406 15 6 0.000000431 -0.000001031 -0.000001888 16 6 0.000000294 -0.000002032 -0.000001316 17 6 0.000000220 0.000001359 -0.000000294 18 6 0.000000331 -0.000000557 -0.000000963 19 6 0.000000191 -0.000002169 -0.000001600 20 6 0.000000177 0.000001357 -0.000000781 21 6 -0.000000630 -0.000003295 0.000003405 22 6 0.000000150 -0.000002565 -0.000001357 23 6 0.000000492 -0.000000447 -0.000000911 24 6 0.000000035 0.000000729 -0.000000561 25 6 -0.000001130 -0.000000650 0.000005150 26 6 0.000000332 0.000000154 -0.000000340 27 6 0.000000163 0.000002713 -0.000000029 28 6 0.000000064 0.000001471 -0.000000203 29 6 0.000000332 0.000003976 0.000000776 30 6 -0.000000012 0.000003286 0.000000747 31 6 -0.000000466 0.000004548 0.000001409 32 1 0.000000702 -0.000002040 -0.000002803 33 1 -0.000000528 -0.000001742 0.000001708 34 1 -0.000000258 -0.000003406 0.000000590 35 1 0.000000799 0.000002346 -0.000002805 36 1 0.000000981 0.000001347 -0.000003714 37 1 0.000001266 0.000000749 -0.000004843 38 1 -0.000000363 0.000001500 0.000001874 39 1 0.000000083 0.000002680 0.000000017 40 1 0.000000421 -0.000003515 -0.000001920 41 1 0.000000228 0.000002692 -0.000000559 42 1 -0.000000937 -0.000004716 0.000002821 43 1 0.000000230 -0.000003509 -0.000001354 44 1 -0.000001630 0.000000386 0.000006240 45 1 0.000000127 -0.000001404 -0.000000706 46 1 0.000000078 0.000003184 -0.000000030 47 1 -0.000000135 0.000000828 0.000000251 48 1 -0.000000104 0.000005436 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000071 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 4.64D-11 DEPred=-9.41D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.23675701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00002 0.00002 -2.87248 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05762 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12704 D13 1.96349 -0.00000 0.00000 -0.00003 -0.00003 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00003 -0.00003 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00003 -0.00003 -0.17693 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00002 -0.00002 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00002 -0.00002 1.24177 D32 -2.99093 -0.00000 0.00000 -0.00002 -0.00002 -2.99095 D33 -2.96975 -0.00000 0.00000 -0.00002 -0.00002 -2.96977 D34 -0.81954 -0.00000 0.00000 -0.00002 -0.00002 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00002 -0.00002 1.23090 D36 1.18634 -0.00000 0.00000 -0.00002 -0.00002 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00002 -0.00002 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00002 -0.00002 -0.89619 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00001 -0.00001 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00001 -0.00001 1.25176 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00001 -0.00001 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00001 -0.00001 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93017 D53 2.21343 -0.00000 0.00000 -0.00002 -0.00002 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00001 -0.00001 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00004 -0.00004 1.85357 D64 -1.27817 -0.00000 0.00000 -0.00004 -0.00004 -1.27821 D65 -2.27088 -0.00000 0.00000 -0.00004 -0.00004 -2.27092 D66 0.88053 -0.00000 0.00000 -0.00004 -0.00004 0.88049 D67 -0.17794 -0.00000 0.00000 -0.00004 -0.00004 -0.17798 D68 2.97347 -0.00000 0.00000 -0.00004 -0.00004 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00001 0.00001 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 0.00000 -0.00006 -0.00006 -3.03723 D90 0.10463 -0.00000 0.00000 -0.00007 -0.00007 0.10456 D91 0.10999 -0.00000 0.00000 -0.00007 -0.00007 0.10992 D92 -3.03140 -0.00000 0.00000 -0.00007 -0.00007 -3.03147 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00001 -0.00001 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D105 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00001 0.00001 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000452 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.518233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735932 -1.589676 2.604820 2 9 0 -3.553224 -0.922634 1.742768 3 9 0 -6.929455 -0.949164 -1.488860 4 8 0 -0.781925 0.296220 -1.225460 5 7 0 -2.163004 1.985909 0.796638 6 7 0 1.557660 -1.052105 0.242960 7 7 0 -1.952336 2.722425 -0.314827 8 7 0 -3.770070 3.465061 0.788697 9 7 0 8.637594 0.813595 -1.740379 10 6 0 -1.499935 -0.193371 -0.121923 11 6 0 -0.867500 -1.557370 0.270764 12 6 0 -1.362041 0.809638 1.042993 13 6 0 -2.968106 -0.399156 -0.485151 14 6 0 -0.773064 -2.484108 -0.937965 15 6 0 0.486271 -1.378384 0.890779 16 6 0 -3.928672 -0.756636 0.453150 17 6 0 -3.409635 -0.235942 -1.795241 18 6 0 2.649089 -0.943710 1.072456 19 6 0 -5.261911 -0.947372 0.151680 20 6 0 -4.738690 -0.418070 -2.151168 21 6 0 -3.256470 2.432381 1.429556 22 6 0 2.388550 -1.197847 2.391558 23 6 0 -5.642516 -0.770712 -1.166617 24 6 0 3.943406 -0.573154 0.490911 25 6 0 -2.941002 3.596743 -0.270569 26 6 0 5.117474 -0.564134 1.250503 27 6 0 4.009643 -0.218191 -0.859947 28 6 0 6.324772 -0.207172 0.682295 29 6 0 5.212726 0.139573 -1.438586 30 6 0 6.379323 0.147814 -0.669356 31 6 0 7.625328 0.515349 -1.260789 32 1 0 -1.527363 -1.994831 1.021247 33 1 0 -0.315964 1.101880 1.117584 34 1 0 -1.683468 0.381050 1.987364 35 1 0 -0.090127 -2.060826 -1.669909 36 1 0 -1.751050 -2.613678 -1.398593 37 1 0 -0.399865 -3.460408 -0.633914 38 1 0 -1.005500 1.237595 -1.313724 39 1 0 -2.679797 0.034383 -2.543583 40 1 0 -5.973246 -1.219494 0.915773 41 1 0 -5.075217 -0.290634 -3.169010 42 1 0 -3.627276 1.983618 2.335884 43 1 0 3.062517 -1.175337 3.230307 44 1 0 -3.059348 4.354121 -1.026964 45 1 0 5.093014 -0.845477 2.293907 46 1 0 3.100998 -0.226836 -1.443320 47 1 0 7.228189 -0.204121 1.274683 48 1 0 5.256887 0.414011 -2.482639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425488 0.000000 3 F 8.713588 4.673655 0.000000 4 O 4.531174 4.239821 6.277936 0.000000 5 N 4.945520 3.359687 6.046255 2.975114 0.000000 6 N 2.557851 5.327975 8.662616 3.073743 4.835228 7 N 5.860490 4.481406 6.295286 2.843516 1.349886 8 N 7.010900 4.495458 5.886795 4.798687 2.184174 9 N 9.332349 12.796987 15.668554 9.447760 11.156330 10 C 3.792611 2.867908 5.649728 1.404646 2.456151 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549296 2.879538 6.363942 2.397084 1.444246 13 C 4.968416 2.362206 4.123375 2.410600 2.824838 14 C 3.953277 4.165792 6.368727 2.795167 4.992177 15 C 1.744968 4.153447 7.799994 2.981792 4.283222 16 C 5.204054 1.353378 3.579548 3.718636 3.279805 17 C 6.195067 3.606892 3.604398 2.740932 3.634356 18 C 2.534874 6.238466 9.915083 4.311578 5.640478 19 C 6.511879 2.334905 2.339247 4.849052 4.315476 20 C 7.345990 4.101542 2.349503 4.125910 4.593781 21 C 5.787699 3.382646 5.782976 4.211373 1.339997 22 C 1.711771 5.983424 10.096767 5.036563 5.778989 23 C 7.455135 3.585071 1.338618 4.976660 4.853898 24 C 3.973641 7.608466 11.058028 5.102009 6.628010 25 C 6.977582 4.985289 6.169056 4.057940 2.083026 26 C 4.699343 8.692057 12.360455 6.455502 7.727488 27 C 4.960118 8.029155 10.981517 4.832944 6.760466 28 C 6.069808 9.960488 13.451357 7.375506 8.767270 29 C 6.275438 9.385690 12.190998 6.000484 7.925060 30 C 6.751813 10.277145 13.379032 7.184341 8.859971 31 C 8.175442 11.664012 14.630055 8.410183 10.109748 32 H 2.791838 2.402980 6.047863 3.294280 4.037422 33 H 3.250051 3.869027 7.398553 2.521123 2.072696 34 H 3.180960 2.292468 6.432261 3.337996 2.055081 35 H 4.379232 4.993484 6.931448 2.496355 5.172691 36 H 4.822963 3.996950 5.440095 3.071919 5.113213 37 H 3.908845 4.693888 7.047895 3.822061 5.900636 38 H 5.136248 4.527652 6.317105 0.971578 2.520598 39 H 6.388336 4.477897 4.487694 2.325495 3.902897 40 H 6.928418 2.574597 2.601860 5.816535 4.980637 41 H 8.294219 5.180873 2.587424 4.749119 5.421253 42 H 5.646090 2.967081 5.842453 4.860710 2.124471 43 H 2.444567 6.785622 11.052655 6.066224 6.574366 44 H 7.932385 5.979923 6.581481 4.657533 3.120478 45 H 4.431102 8.664130 12.603961 6.942933 7.931479 46 H 4.882450 7.410396 10.056531 3.924047 6.133790 47 H 6.770409 10.815464 14.444070 8.406128 9.655013 48 H 7.094790 9.861985 12.302551 6.169411 8.263129 6 7 8 9 10 6 N 0.000000 7 N 5.184426 0.000000 8 N 7.006235 2.252428 0.000000 9 N 7.585509 10.854605 12.937413 0.000000 10 C 3.196787 2.956983 4.400781 10.315177 0.000000 11 C 2.477391 4.453811 5.823915 10.000650 1.553921 12 C 3.553982 2.418859 3.593681 10.379782 1.543396 13 C 4.630231 3.287107 4.147049 11.736211 1.526371 14 C 2.979512 5.374660 6.881571 10.003959 2.538058 15 C 1.293831 4.921070 6.448707 8.841484 2.524844 16 C 5.498302 4.074256 4.237979 12.852558 2.558660 17 C 5.430875 3.614870 4.528142 12.092985 2.539440 18 C 1.375147 6.044685 7.792521 6.845608 4.382231 19 C 6.820986 4.963701 4.701164 14.137791 3.846536 20 C 6.765934 4.582426 4.965857 13.439149 3.828558 21 C 6.060156 2.197218 1.319437 12.415222 3.519528 22 C 2.308266 6.444870 7.889263 7.756891 4.737813 23 C 7.342249 5.152182 5.027035 14.379179 4.311111 24 C 2.445947 6.802193 8.711692 5.379324 5.490880 25 C 6.489488 1.320549 1.351569 11.998756 4.057553 26 C 3.731693 7.951977 9.769141 4.820245 6.768391 27 C 2.814967 6.670050 8.764035 4.822621 5.558844 28 C 4.861305 8.836703 10.742554 3.501494 7.865939 29 C 4.196094 7.698836 9.834139 3.503585 6.848669 30 C 5.051788 8.727592 10.776838 2.586531 7.905618 31 C 6.444748 9.874092 11.948067 1.159155 9.223325 32 H 3.318408 4.921199 5.907134 10.901385 2.133740 33 H 2.985814 2.712136 4.198052 9.403046 2.148451 34 H 3.949910 3.294604 3.911756 10.982144 2.193796 35 H 2.718785 5.308819 7.079700 9.189145 2.805567 36 H 4.010083 5.448767 6.768438 10.944722 2.747877 37 H 3.225017 6.382743 7.832255 10.058182 3.485085 38 H 3.773034 2.024602 4.126091 9.661837 1.926790 39 H 5.186648 3.566809 4.905338 11.372584 2.703402 40 H 7.562753 5.763751 5.178338 14.988838 4.705343 41 H 7.497761 5.193965 5.610000 13.831178 4.698599 42 H 6.362350 3.221417 2.146823 12.977362 3.912247 43 H 3.347241 7.273876 8.612723 7.729493 5.746100 44 H 7.221963 2.096437 2.142937 12.241845 4.891887 45 H 4.092408 8.316993 9.969988 5.620679 7.051840 46 H 2.430330 5.958844 8.113174 5.641333 4.787045 47 H 5.825670 9.765924 11.604344 3.480340 8.839162 48 H 4.823139 7.874077 10.074548 3.484222 7.183073 11 12 13 14 15 11 C 0.000000 12 C 2.538432 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061090 0.000000 15 C 1.499717 2.868251 3.845100 2.480495 0.000000 16 C 3.169419 3.064103 1.389564 3.857100 4.479935 17 C 3.532279 3.652595 1.392092 3.569409 4.868055 18 C 3.658646 4.377700 5.854533 4.257434 2.213533 19 C 4.438144 4.369269 2.442875 4.868124 5.811509 20 C 4.706365 4.807462 2.431242 4.633202 6.121753 21 C 4.792504 2.524201 3.430286 5.995359 5.368456 22 C 3.902421 4.462685 6.132465 4.768227 2.429732 23 C 5.048333 5.069748 2.784765 5.167162 6.493394 24 C 4.915482 5.510415 6.982261 5.285690 3.572124 25 C 5.581875 3.462155 4.001748 6.490156 6.151977 26 C 6.145431 6.626795 8.271415 6.570702 4.715977 27 C 5.182513 5.790734 6.990150 5.292897 4.101858 28 C 7.329473 7.762158 9.367891 7.628169 5.958465 29 C 6.539927 7.059375 8.253804 6.554693 5.483567 30 C 7.503861 7.956058 9.365230 7.625995 6.284215 31 C 8.875244 9.282608 10.661087 8.923785 7.692958 32 H 1.090878 2.809421 2.625100 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158549 2.616626 34 H 2.714773 1.085744 2.893501 4.194701 3.000979 35 H 2.150346 4.149357 3.528110 1.086882 2.712026 36 H 2.164070 4.222767 2.686951 1.088772 3.431149 37 H 2.158397 4.687333 3.998657 1.088525 2.728506 38 H 3.215817 2.421649 2.686505 3.747839 3.732099 39 H 3.706568 3.898850 2.123257 3.543507 4.880035 40 H 5.157406 5.039521 3.415613 5.663699 6.461520 41 H 5.580461 5.721821 3.413911 5.319531 6.971028 42 H 4.941627 2.860260 3.751047 6.230986 5.505693 43 H 4.934560 5.319885 7.125693 5.813695 3.485923 44 H 6.436927 4.441727 4.784928 7.210853 7.007908 45 H 6.334637 6.780260 8.538385 6.894996 4.845084 46 H 4.522984 5.212941 6.146691 4.512097 3.689292 47 H 8.269179 8.652944 10.348888 8.608961 6.854177 48 H 6.998263 7.509781 8.503041 6.866252 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609499 6.740383 0.000000 19 C 1.380141 2.779848 7.964406 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402213 4.188403 6.811838 4.132493 4.810783 22 C 6.622642 7.216197 1.368392 7.975547 8.487753 23 C 2.358199 2.380526 8.590348 1.383465 1.382244 24 C 7.874307 7.707621 1.466548 9.219164 9.076531 25 C 4.522297 4.151351 7.325882 5.119951 4.784042 26 C 9.083259 9.060676 2.503737 10.444420 10.427687 27 C 8.064180 7.478020 2.472178 9.355042 8.845368 28 C 10.270713 10.044785 3.769000 11.622421 11.422486 29 C 9.378007 8.637901 3.748475 10.650278 9.992468 30 C 10.408305 9.860963 4.259105 11.721427 11.230592 31 C 11.749488 11.073414 5.686461 13.046668 12.431130 32 H 2.760823 3.816967 4.306998 3.974942 4.781528 33 H 4.116700 4.454786 3.602502 5.440110 5.705742 34 H 2.947726 4.203384 4.622023 4.235528 5.205807 35 H 4.576322 3.790124 4.033835 5.595115 4.953725 36 H 3.408753 2.926066 5.315647 4.184025 3.783260 37 H 4.576524 4.561204 4.305994 5.529195 5.512104 38 H 3.955216 2.860600 4.879342 5.003851 4.168841 39 H 3.341528 1.079702 6.513788 3.859481 2.144234 40 H 2.146751 3.858636 8.628167 1.078836 3.401844 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338340 4.694678 7.039763 4.004183 5.209316 43 H 7.534231 8.247869 2.209275 8.878401 9.507500 44 H 5.391317 4.667079 8.066030 5.860573 5.182454 45 H 9.207991 9.454507 2.733928 10.574686 10.798322 46 H 7.300243 6.520144 2.654667 8.544089 7.873902 47 H 11.200703 11.071981 4.642849 12.562490 12.449435 48 H 9.714101 8.718002 4.613319 10.928774 10.035626 21 22 23 24 25 21 C 0.000000 22 C 6.780137 0.000000 23 C 4.763732 8.794377 0.000000 24 C 7.858276 2.533827 9.730176 0.000000 25 C 2.084630 7.647165 5.213036 8.084737 0.000000 26 C 8.895735 3.024999 11.030073 1.398391 9.195955 27 C 8.066211 3.762971 9.672823 1.398285 7.950632 28 C 9.966235 4.404187 12.122378 2.416915 10.061426 29 C 9.230953 4.943143 10.896736 2.417045 8.933061 30 C 10.122904 5.206368 12.067127 2.792795 9.945984 31 C 11.372181 6.610485 13.330360 4.220170 11.050921 32 H 4.770401 4.224608 4.818682 5.677300 5.910402 33 H 3.242551 3.771757 6.090676 4.619599 3.878419 34 H 2.644512 4.386071 5.191167 5.900135 4.125571 35 H 6.310414 4.835710 5.722474 4.811622 6.487968 36 H 5.977243 5.788446 4.312057 6.337254 6.423220 37 H 6.866081 4.695521 5.916386 5.335304 7.509512 38 H 3.744325 5.583912 5.055378 5.570206 3.224891 39 H 4.676407 7.180679 3.364805 7.310545 4.233820 40 H 4.580506 8.491057 2.155722 9.946771 5.813609 41 H 5.645304 9.351511 2.135856 9.737063 5.297880 42 H 1.077179 6.805511 4.890300 8.200990 3.141137 43 H 7.495861 1.076215 9.760853 2.939878 8.430369 44 H 3.125129 8.496484 5.740747 8.696008 1.076922 45 H 9.011400 2.729070 11.279735 2.155587 9.531803 46 H 7.466074 4.019544 8.764782 2.137951 7.245749 47 H 10.812179 5.065275 13.112438 3.397100 10.965712 48 H 9.584171 5.880751 11.042303 3.397311 9.067989 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419713 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800979 6.111774 8.060189 7.485670 8.364494 33 H 5.684674 4.936000 6.782512 6.166559 6.995017 34 H 6.905733 6.393574 8.135178 7.704086 8.492418 35 H 6.155324 4.567216 7.079537 5.745914 6.908906 36 H 7.641660 6.262115 8.679878 7.488402 8.617458 37 H 6.510027 5.477848 7.585294 6.716289 7.679707 38 H 6.878394 5.241840 7.733327 6.315662 7.492560 39 H 8.691993 6.902683 9.568015 7.970195 9.251662 40 H 11.115107 10.188909 12.341822 11.511561 12.528692 41 H 11.112958 9.373990 12.033257 10.441322 11.732305 42 H 9.172771 8.566436 10.323622 9.787378 10.608188 43 H 2.918225 4.306199 4.251120 5.305747 5.287656 44 H 9.810021 8.420485 10.573017 9.292958 10.339701 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861521 2.143285 3.389218 47 H 2.141335 3.862108 1.080322 3.397358 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761170 0.000000 33 H 8.310523 3.326618 0.000000 34 H 9.860133 2.569545 1.773748 0.000000 35 H 8.144465 3.051610 4.221828 4.677301 0.000000 36 H 9.885660 2.507715 4.711262 4.520804 1.771418 37 H 8.977936 2.481678 4.887663 4.824472 1.768630 38 H 8.661157 4.021568 2.530838 3.477139 3.441563 39 H 10.395792 4.260730 4.486803 4.652132 3.443776 40 H 13.880502 4.514216 6.118362 4.702366 6.481102 41 H 12.868363 5.748896 6.554729 6.208326 5.498363 42 H 11.904326 4.686785 3.636826 2.543242 6.701890 43 H 6.621753 5.159313 4.589493 5.147001 5.893673 44 H 11.355755 6.844803 4.764695 5.173443 7.097971 45 H 4.571687 6.838865 5.867962 6.893406 6.637309 46 H 4.588433 5.533681 4.472063 5.918635 3.687566 47 H 2.665328 8.940390 7.657974 8.959240 8.104057 48 H 2.666965 8.006609 6.670190 8.255334 5.947765 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923691 4.785412 0.000000 39 H 3.030809 4.588953 2.400737 0.000000 40 H 5.012682 6.203693 5.973813 4.938234 0.000000 41 H 4.425042 6.191373 4.726538 2.496964 4.284237 42 H 6.213024 6.990944 4.555205 5.339141 4.216659 43 H 6.831249 5.669377 6.558904 8.232581 9.327595 44 H 7.099294 8.264031 3.743429 4.593945 6.582569 45 H 7.975105 6.751423 7.385531 9.197394 11.158013 46 H 5.407531 4.833960 4.361730 5.890366 9.428287 47 H 9.673629 8.510778 8.750546 10.620934 13.245290 48 H 7.710592 7.101249 6.423562 7.945992 11.846241 41 42 43 44 45 41 H 0.000000 42 H 6.129650 0.000000 43 H 10.390219 7.452001 0.000000 44 H 5.497803 4.153381 9.283130 0.000000 45 H 11.556133 9.167824 2.260215 10.223748 0.000000 46 H 8.356588 8.027338 4.769059 7.688198 4.279919 47 H 13.081578 11.124454 4.703249 11.485146 2.451353 48 H 10.378824 10.227912 6.322898 9.316825 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892399 0.0624080 0.0604968 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2450573302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2052254064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 -0.000005 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2373 715. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000003453 -0.000002150 2 9 0.000000236 -0.000003796 -0.000001444 3 9 0.000000665 -0.000000396 -0.000001434 4 8 0.000000077 0.000001332 0.000000512 5 7 -0.000000477 -0.000001877 0.000002960 6 7 0.000000589 0.000000305 -0.000001410 7 7 -0.000001033 -0.000000284 0.000003965 8 7 -0.000000851 -0.000002386 0.000005130 9 7 -0.000000205 0.000005703 0.000001743 10 6 0.000000027 -0.000000394 -0.000000374 11 6 0.000000427 -0.000000627 -0.000002129 12 6 -0.000000390 -0.000001842 0.000001397 13 6 0.000000219 -0.000000317 -0.000000673 14 6 0.000000940 0.000000974 -0.000003525 15 6 0.000000426 -0.000001226 -0.000001537 16 6 -0.000000064 -0.000002231 -0.000000902 17 6 0.000000127 0.000001259 -0.000000406 18 6 -0.000000029 -0.000000629 -0.000001136 19 6 0.000000714 -0.000002106 -0.000001256 20 6 0.000000224 0.000001307 -0.000000587 21 6 -0.000001433 -0.000003470 0.000003495 22 6 0.000000416 -0.000002557 -0.000001405 23 6 -0.000000131 -0.000000369 -0.000001720 24 6 0.000000324 0.000000789 -0.000000298 25 6 -0.000001819 -0.000000710 0.000004996 26 6 -0.000000028 0.000000000 -0.000000322 27 6 -0.000000013 0.000002764 -0.000000100 28 6 -0.000000035 0.000001241 0.000000584 29 6 -0.000000337 0.000003957 0.000000533 30 6 -0.000000026 0.000003351 0.000000584 31 6 0.000000074 0.000004644 0.000001245 32 1 0.000000543 -0.000001988 -0.000002781 33 1 -0.000000519 -0.000001707 0.000001740 34 1 -0.000000303 -0.000003584 0.000000573 35 1 0.000000832 0.000002392 -0.000002813 36 1 0.000001029 0.000001386 -0.000003625 37 1 0.000001269 0.000000786 -0.000004799 38 1 -0.000000527 0.000001557 0.000001842 39 1 0.000000094 0.000002646 0.000000105 40 1 0.000000263 -0.000003500 -0.000001947 41 1 0.000000232 0.000002666 -0.000000541 42 1 -0.000000846 -0.000004588 0.000002752 43 1 0.000000219 -0.000003489 -0.000001401 44 1 -0.000001507 0.000000332 0.000006179 45 1 0.000000134 -0.000001433 -0.000000880 46 1 0.000000141 0.000003205 0.000000056 47 1 0.000000056 0.000000834 0.000000244 48 1 -0.000000031 0.000005528 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000079 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -7.50D-11 DEPred=-5.52D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.00389336D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52271 0.47729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00545 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87248 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05762 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12704 0.00000 0.00001 0.00000 0.00002 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00002 1.96348 D14 -2.24634 0.00000 0.00001 0.00000 0.00002 -2.24632 D15 -0.17693 0.00000 0.00001 0.00000 0.00002 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D21 3.12828 0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 0.00000 0.00001 -0.90842 D31 1.24177 0.00000 0.00001 0.00000 0.00001 1.24178 D32 -2.99095 0.00000 0.00001 0.00000 0.00001 -2.99094 D33 -2.96977 0.00000 0.00001 0.00000 0.00001 -2.96976 D34 -0.81956 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23090 0.00000 0.00001 0.00000 0.00001 1.23091 D36 1.18633 0.00000 0.00001 0.00000 0.00001 1.18634 D37 -2.94665 0.00000 0.00001 0.00000 0.00001 -2.94665 D38 -0.89619 0.00000 0.00001 0.00000 0.00001 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00001 -0.00000 0.00001 -3.03396 D49 0.10962 0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93017 0.00000 0.00001 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00002 -0.00000 0.00002 1.85359 D64 -1.27821 0.00000 0.00002 -0.00000 0.00002 -1.27819 D65 -2.27092 0.00000 0.00002 -0.00000 0.00002 -2.27090 D66 0.88049 0.00000 0.00002 -0.00000 0.00002 0.88051 D67 -0.17798 0.00000 0.00002 -0.00000 0.00002 -0.17796 D68 2.97343 0.00000 0.00002 -0.00000 0.00002 2.97345 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13657 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14024 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03723 0.00000 0.00003 -0.00000 0.00003 -3.03720 D90 0.10456 0.00000 0.00003 -0.00000 0.00003 0.10459 D91 0.10992 0.00000 0.00003 -0.00000 0.00003 0.10995 D92 -3.03147 0.00000 0.00004 -0.00000 0.00003 -3.03144 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13775 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.739945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589710 2.604817 2 9 0 -3.553216 -0.922602 1.742776 3 9 0 -6.929464 -0.949150 -1.488832 4 8 0 -0.781925 0.296193 -1.225481 5 7 0 -2.162980 1.985909 0.796615 6 7 0 1.557654 -1.052113 0.242961 7 7 0 -1.952330 2.722407 -0.314865 8 7 0 -3.770030 3.465079 0.788691 9 7 0 8.637576 0.813656 -1.740355 10 6 0 -1.499931 -0.193383 -0.121936 11 6 0 -0.867505 -1.557383 0.270761 12 6 0 -1.362021 0.809635 1.042971 13 6 0 -2.968106 -0.399160 -0.485153 14 6 0 -0.773072 -2.484129 -0.937961 15 6 0 0.486266 -1.378401 0.890777 16 6 0 -3.928670 -0.756618 0.453158 17 6 0 -3.409640 -0.235963 -1.795243 18 6 0 2.649083 -0.943725 1.072457 19 6 0 -5.261912 -0.947347 0.151698 20 6 0 -4.738698 -0.418085 -2.151161 21 6 0 -3.256427 2.432402 1.429553 22 6 0 2.388545 -1.197876 2.391557 23 6 0 -5.642522 -0.770704 -1.166600 24 6 0 3.943398 -0.573155 0.490916 25 6 0 -2.940986 3.596736 -0.270597 26 6 0 5.117471 -0.564172 1.250501 27 6 0 4.009626 -0.218141 -0.859928 28 6 0 6.324767 -0.207194 0.682297 29 6 0 5.212706 0.139638 -1.438563 30 6 0 6.379309 0.147845 -0.669341 31 6 0 7.625312 0.515396 -1.260769 32 1 0 -1.527373 -1.994834 1.021245 33 1 0 -0.315941 1.101871 1.117550 34 1 0 -1.683442 0.381056 1.987349 35 1 0 -0.090130 -2.060857 -1.669906 36 1 0 -1.751058 -2.613694 -1.398592 37 1 0 -0.399881 -3.460430 -0.633902 38 1 0 -1.005503 1.237567 -1.313758 39 1 0 -2.679804 0.034344 -2.543593 40 1 0 -5.973246 -1.219451 0.915799 41 1 0 -5.075229 -0.290663 -3.169003 42 1 0 -3.627216 1.983657 2.335896 43 1 0 3.062512 -1.175369 3.230306 44 1 0 -3.059341 4.354104 -1.027001 45 1 0 5.093017 -0.845558 2.293893 46 1 0 3.100976 -0.226760 -1.443294 47 1 0 7.228189 -0.204172 1.274677 48 1 0 5.256861 0.414116 -2.482606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531191 4.239820 6.277936 0.000000 5 N 4.945534 3.359675 6.046257 2.975118 0.000000 6 N 2.557851 5.327965 8.662614 3.073740 4.835207 7 N 5.860514 4.481386 6.295268 2.843516 1.349886 8 N 7.010909 4.495446 5.886812 4.798698 2.184174 9 N 9.332349 12.796961 15.668551 9.447743 11.156272 10 C 3.792621 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383654 3.809159 12 C 3.549310 2.879533 6.363944 2.397084 1.444246 13 C 4.968418 2.362205 4.123375 2.410600 2.824839 14 C 3.953269 4.165804 6.368735 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283218 16 C 5.204051 1.353377 3.579548 3.718636 3.279799 17 C 6.195069 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238452 9.915079 4.311581 5.640460 19 C 6.511873 2.334905 2.339247 4.849052 4.315471 20 C 7.345988 4.101542 2.349503 4.125910 4.593789 21 C 5.787704 3.382639 5.782998 4.211384 1.339997 22 C 1.711771 5.983412 10.096761 5.036575 5.778988 23 C 7.455130 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608449 11.058025 5.102006 6.627979 25 C 6.977601 4.985270 6.169046 4.057947 2.083026 26 C 4.699343 8.692044 12.360453 6.455508 7.727476 27 C 4.960117 8.029129 10.981511 4.832921 6.760402 28 C 6.069808 9.960471 13.451355 7.375506 8.767247 29 C 6.275437 9.385663 12.190992 6.000460 7.924991 30 C 6.751812 10.277122 13.379029 7.184328 8.859922 31 C 8.175441 11.663988 14.630052 8.410168 10.109693 32 H 2.791837 2.402983 6.047854 3.294280 4.037421 33 H 3.250077 3.869024 7.398554 2.521122 2.072697 34 H 3.180964 2.292465 6.432265 3.337995 2.055081 35 H 4.379224 4.993495 6.931463 2.496353 5.172693 36 H 4.822957 3.996969 5.440106 3.071910 5.113215 37 H 3.908830 4.693899 7.047899 3.822059 5.900636 38 H 5.136273 4.527646 6.317096 0.971578 2.520605 39 H 6.388340 4.477896 4.487694 2.325495 3.902910 40 H 6.928411 2.574598 2.601858 5.816535 4.980630 41 H 8.294218 5.180873 2.587425 4.749120 5.421264 42 H 5.646086 2.967087 5.842495 4.860722 2.124471 43 H 2.444568 6.785610 11.052648 6.066237 6.574367 44 H 7.932407 5.979900 6.581462 4.657538 3.120478 45 H 4.431103 8.664123 12.603960 6.942949 7.931491 46 H 4.882447 7.410366 10.056523 3.924008 6.133705 47 H 6.770410 10.815450 14.444069 8.406134 9.655002 48 H 7.094789 9.861954 12.302545 6.169376 8.263042 6 7 8 9 10 6 N 0.000000 7 N 5.184415 0.000000 8 N 7.006215 2.252428 0.000000 9 N 7.585508 10.854559 12.937341 0.000000 10 C 3.196779 2.956978 4.400787 10.315157 0.000000 11 C 2.477391 4.453808 5.823918 10.000649 1.553921 12 C 3.553959 2.418860 3.593681 10.379733 1.543397 13 C 4.630226 3.287093 4.147060 11.736196 1.526371 14 C 2.979518 5.374655 6.881581 10.003975 2.538059 15 C 1.293832 4.921072 6.448703 8.841483 2.524844 16 C 5.498295 4.074236 4.237980 12.852541 2.558660 17 C 5.430873 3.614862 4.528168 12.092979 2.539440 18 C 1.375147 6.044682 7.792501 6.845608 4.382226 19 C 6.820981 4.963679 4.701168 14.137778 3.846536 20 C 6.765934 4.582415 4.965885 13.439146 3.828558 21 C 6.060133 2.197217 1.319437 12.415150 3.519536 22 C 2.308266 6.444885 7.889257 7.756890 4.737816 23 C 7.342247 5.152165 5.027052 14.379172 4.311112 24 C 2.445947 6.802178 8.711657 5.379324 5.490869 25 C 6.489476 1.320549 1.351569 11.998701 4.057553 26 C 3.731692 7.951985 9.769125 4.820246 6.768388 27 C 2.814968 6.669995 8.763966 4.822621 5.558819 28 C 4.861304 8.836698 10.742524 3.501494 7.865932 29 C 4.196094 7.698775 9.834061 3.503585 6.848643 30 C 5.051788 8.727556 10.776780 2.586531 7.905601 31 C 6.444747 9.874050 11.948001 1.159155 9.223306 32 H 3.318409 4.921193 5.907134 10.901387 2.133739 33 H 2.985785 2.712143 4.198050 9.402987 2.148451 34 H 3.949881 3.294604 3.911755 10.982091 2.193795 35 H 2.718790 5.308817 7.079713 9.189158 2.805568 36 H 4.010088 5.448757 6.768452 10.944736 2.747876 37 H 3.225031 6.382739 7.832263 10.058215 3.485085 38 H 3.773033 2.024604 4.126102 9.661814 1.926789 39 H 5.186648 3.566809 4.905369 11.372581 2.703402 40 H 7.562749 5.763727 5.178334 14.988823 4.705343 41 H 7.497762 5.193958 5.610034 13.831181 4.698599 42 H 6.362322 3.221417 2.146823 12.977282 3.912260 43 H 3.347241 7.273895 8.612716 7.729491 5.746104 44 H 7.221954 2.096436 2.142938 12.241794 4.891884 45 H 4.092405 8.317025 9.969996 5.620680 7.051846 46 H 2.430331 5.958762 8.113086 5.641334 4.787009 47 H 5.825669 9.765933 11.604327 3.480340 8.839159 48 H 4.823140 7.873991 10.074448 3.484222 7.183040 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480494 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868054 18 C 3.658645 4.377681 5.854529 4.257437 2.213533 19 C 4.438145 4.369268 2.442874 4.868135 5.811505 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792507 2.524201 3.430302 5.995369 5.368449 22 C 3.902421 4.462682 6.132464 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167170 6.493392 24 C 4.915482 5.510385 6.982254 5.285698 3.572124 25 C 5.581875 3.462156 4.001744 6.490157 6.151978 26 C 6.145429 6.626781 8.271413 6.570700 4.715976 27 C 5.182513 5.790677 6.990133 5.292919 4.101858 28 C 7.329472 7.762135 9.367886 7.628171 5.958464 29 C 6.539927 7.059316 8.253786 6.554716 5.483567 30 C 7.503860 7.956015 9.365218 7.626008 6.284215 31 C 8.875243 9.282561 10.661074 8.923800 7.692957 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000965 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421654 2.686498 3.747835 3.732109 39 H 3.706563 3.898855 2.123257 3.543499 4.880035 40 H 5.157408 5.039520 3.415613 5.663713 6.461516 41 H 5.580456 5.721827 3.413911 5.319529 6.971027 42 H 4.941634 2.860260 3.751074 6.231002 5.505682 43 H 4.934560 5.319884 7.125692 5.813692 3.485923 44 H 6.436925 4.441727 4.784918 7.210852 7.007911 45 H 6.334634 6.780265 8.538388 6.894984 4.845081 46 H 4.522985 5.212866 6.146667 4.512131 3.689292 47 H 8.269178 8.652930 10.348887 8.608958 6.854176 48 H 6.998264 7.509709 8.503018 6.866283 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402221 4.188431 6.811812 4.132504 4.810812 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874296 7.707619 1.466548 9.219155 9.076531 25 C 4.522282 4.151357 7.325875 5.119933 4.784044 26 C 9.083252 9.060679 2.503737 10.444414 10.427690 27 C 8.064162 7.478011 2.472178 9.355028 8.845362 28 C 10.270704 10.044786 3.769000 11.622414 11.422488 29 C 9.377988 8.637891 3.748475 10.650263 9.992462 30 C 10.408290 9.860958 4.259105 11.721415 11.230590 31 C 11.749471 11.073409 5.686461 13.046656 12.431128 32 H 2.760820 3.816957 4.306999 3.974936 4.781517 33 H 4.116699 4.454788 3.602480 5.440110 5.705744 34 H 2.947727 4.203388 4.621995 4.235530 5.205812 35 H 4.576334 3.790132 4.033835 5.595130 4.953735 36 H 3.408769 2.926061 5.315648 4.184042 3.783260 37 H 4.576532 4.561200 4.306002 5.529204 5.512101 38 H 3.955209 2.860594 4.879349 5.003842 4.168834 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338365 4.694716 7.039728 4.004215 5.209360 43 H 7.534224 8.247872 2.209275 8.878393 9.507500 44 H 5.391297 4.667078 8.066029 5.860549 5.182447 45 H 9.207989 9.454513 2.733927 10.574683 10.798327 46 H 7.300220 6.520129 2.654666 8.544071 7.873892 47 H 11.200697 11.071985 4.642849 12.562485 12.449439 48 H 9.714078 8.717988 4.613319 10.928757 10.035618 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763754 8.794373 0.000000 24 C 7.858237 2.533826 9.730172 0.000000 25 C 2.084631 7.647174 5.213027 8.084716 0.000000 26 C 8.895711 3.025000 11.030072 1.398391 9.195957 27 C 8.066140 3.762969 9.672814 1.398286 7.950572 28 C 9.966199 4.404187 12.122375 2.416914 10.061415 29 C 9.230876 4.943141 10.896728 2.417045 8.932993 30 C 10.122843 5.206367 12.067122 2.792795 9.945941 31 C 11.372114 6.610485 13.330354 4.220170 11.050871 32 H 4.770404 4.224608 4.818673 5.677302 5.910398 33 H 3.242547 3.771761 6.090677 4.619562 3.878422 34 H 2.644511 4.386056 5.191172 5.900098 4.125571 35 H 6.310424 4.835706 5.722488 4.811627 6.487973 36 H 5.977259 5.788444 4.312068 6.337260 6.423219 37 H 6.866088 4.695517 5.916390 5.335321 7.509513 38 H 3.744335 5.583932 5.055369 5.570205 3.224897 39 H 4.676437 7.180685 3.364805 7.310547 4.233835 40 H 4.580512 8.491047 2.155722 9.946761 5.813587 41 H 5.645338 9.351513 2.135856 9.737065 5.297888 42 H 1.077179 6.805485 4.890341 8.200941 3.141137 43 H 7.495846 1.076215 9.760848 2.939877 8.430380 44 H 3.125130 8.496498 5.740729 8.695994 1.076922 45 H 9.011400 2.729072 11.279735 2.155586 9.531831 46 H 7.465987 4.019541 8.764771 2.137951 7.245664 47 H 10.812154 5.065276 13.112437 3.397100 10.965715 48 H 9.584077 5.880749 11.042293 3.397311 9.067896 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800978 6.111776 8.060189 7.485673 8.364495 33 H 5.684659 4.935928 6.782485 6.166486 6.994964 34 H 6.905709 6.393516 8.135147 7.704026 8.492370 35 H 6.155319 4.567238 7.079536 5.745935 6.908917 36 H 7.641657 6.262133 8.679879 7.488421 8.617469 37 H 6.510028 5.477890 7.585303 6.716332 7.679735 38 H 6.878408 5.241809 7.733332 6.315627 7.492544 39 H 8.692000 6.902677 9.568020 7.970188 9.251661 40 H 11.115099 10.188894 12.341812 11.511545 12.528679 41 H 11.112963 9.373989 12.033262 10.441322 11.732308 42 H 9.172735 8.566362 10.323574 9.787296 10.608119 43 H 2.918227 4.306197 4.251120 5.305744 5.287654 44 H 9.810031 8.420429 10.573014 9.292894 10.339664 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310467 3.326623 0.000000 34 H 9.860082 2.569546 1.773748 0.000000 35 H 8.144477 3.051610 4.221819 4.677296 0.000000 36 H 9.885672 2.507715 4.711259 4.520807 1.771418 37 H 8.977966 2.481678 4.887660 4.824469 1.768631 38 H 8.661137 4.021567 2.530843 3.477143 3.441561 39 H 10.395790 4.260719 4.486806 4.652137 3.443778 40 H 13.880487 4.514214 6.118361 4.702368 6.481118 41 H 12.868365 5.748883 6.554732 6.208332 5.498372 42 H 11.904250 4.686793 3.636819 2.543240 6.701904 43 H 6.621751 5.159314 4.589500 5.146988 5.893668 44 H 11.355709 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838862 5.867972 6.893399 6.637294 46 H 4.588434 5.533684 4.471970 5.918565 3.687604 47 H 2.665328 8.940390 7.657960 8.959216 8.104051 48 H 2.666965 8.006613 6.670101 8.255264 5.947796 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030792 4.588944 2.400734 0.000000 40 H 5.012703 6.203705 5.973804 4.938234 0.000000 41 H 4.425036 6.191367 4.726531 2.496964 4.284237 42 H 6.213051 6.990956 4.555217 5.339178 4.216685 43 H 6.831247 5.669372 6.558927 8.232588 9.327584 44 H 7.099288 8.264029 3.743432 4.593955 6.582540 45 H 7.975093 6.751405 7.385560 9.197404 11.158007 46 H 5.407558 4.834019 4.361674 5.890352 9.428270 47 H 9.673626 8.510779 8.750560 10.620942 13.245282 48 H 7.710619 7.101306 6.423509 7.945980 11.846223 41 42 43 44 45 41 H 0.000000 42 H 6.129697 0.000000 43 H 10.390221 7.451971 0.000000 44 H 5.497803 4.153381 9.283148 0.000000 45 H 11.556140 9.167807 2.260221 10.223785 0.000000 46 H 8.356583 8.027253 4.769055 7.688116 4.279919 47 H 13.081585 11.124415 4.703252 11.485159 2.451354 48 H 10.378822 10.227817 6.322894 9.316732 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459044539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060725326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2379 894. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000003458 -0.000002036 2 9 0.000000237 -0.000003830 -0.000001252 3 9 0.000000458 -0.000000408 -0.000001545 4 8 -0.000000040 0.000001440 0.000000528 5 7 -0.000000707 -0.000002054 0.000002956 6 7 0.000000381 0.000000221 -0.000001207 7 7 -0.000000972 -0.000000088 0.000003758 8 7 -0.000001212 -0.000002616 0.000004824 9 7 -0.000000136 0.000005686 0.000001725 10 6 0.000000083 -0.000000399 -0.000000183 11 6 0.000000529 -0.000000710 -0.000002154 12 6 -0.000000333 -0.000002105 0.000001241 13 6 0.000000221 -0.000000340 -0.000000615 14 6 0.000000944 0.000001081 -0.000003460 15 6 0.000000443 -0.000001083 -0.000001840 16 6 0.000000102 -0.000002097 -0.000001135 17 6 0.000000049 0.000001316 -0.000000464 18 6 0.000000230 -0.000000544 -0.000001193 19 6 0.000000257 -0.000002163 -0.000001521 20 6 0.000000220 0.000001327 -0.000000627 21 6 -0.000001285 -0.000003071 0.000003507 22 6 0.000000327 -0.000002543 -0.000001442 23 6 0.000000304 -0.000000395 -0.000001319 24 6 0.000000189 0.000000754 -0.000000459 25 6 -0.000001460 -0.000000701 0.000005283 26 6 0.000000033 0.000000098 -0.000000422 27 6 0.000000087 0.000002681 0.000000110 28 6 -0.000000000 0.000001380 0.000000099 29 6 0.000000065 0.000003959 0.000000705 30 6 0.000000070 0.000003347 0.000000629 31 6 -0.000000502 0.000004512 0.000001464 32 1 0.000000607 -0.000002039 -0.000002757 33 1 -0.000000480 -0.000001705 0.000001715 34 1 -0.000000296 -0.000003476 0.000000617 35 1 0.000000791 0.000002350 -0.000002787 36 1 0.000000988 0.000001356 -0.000003687 37 1 0.000001264 0.000000764 -0.000004823 38 1 -0.000000456 0.000001545 0.000001892 39 1 0.000000088 0.000002667 0.000000077 40 1 0.000000363 -0.000003515 -0.000001909 41 1 0.000000247 0.000002678 -0.000000509 42 1 -0.000000883 -0.000004716 0.000002808 43 1 0.000000228 -0.000003507 -0.000001356 44 1 -0.000001554 0.000000302 0.000006259 45 1 0.000000150 -0.000001406 -0.000000787 46 1 0.000000141 0.000003199 0.000000004 47 1 -0.000000045 0.000000835 0.000000253 48 1 -0.000000069 0.000005472 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000043 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 3.23D-11 DEPred=-3.74D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.25153052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87176 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24634 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13661 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24178 -0.00000 0.00000 -0.00001 -0.00001 1.24177 D32 -2.99094 -0.00000 0.00000 -0.00001 -0.00001 -2.99095 D33 -2.96976 -0.00000 0.00000 -0.00001 -0.00001 -2.96977 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23091 -0.00000 0.00000 -0.00001 -0.00001 1.23090 D36 1.18634 0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94665 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89619 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85359 -0.00000 0.00000 -0.00002 -0.00002 1.85357 D64 -1.27819 -0.00000 0.00000 -0.00002 -0.00002 -1.27821 D65 -2.27090 -0.00000 0.00000 -0.00002 -0.00002 -2.27092 D66 0.88051 -0.00000 0.00000 -0.00002 -0.00002 0.88049 D67 -0.17796 -0.00000 0.00000 -0.00002 -0.00002 -0.17798 D68 2.97345 -0.00000 0.00000 -0.00002 -0.00002 2.97343 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13616 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14024 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03720 -0.00000 0.00000 -0.00003 -0.00003 -3.03723 D90 0.10459 -0.00000 0.00000 -0.00003 -0.00003 0.10456 D91 0.10995 -0.00000 0.00000 -0.00003 -0.00003 0.10992 D92 -3.03144 -0.00000 0.00000 -0.00003 -0.00003 -3.03147 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.997594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735931 -1.589677 2.604820 2 9 0 -3.553223 -0.922630 1.742768 3 9 0 -6.929455 -0.949161 -1.488858 4 8 0 -0.781925 0.296218 -1.225463 5 7 0 -2.163002 1.985909 0.796637 6 7 0 1.557660 -1.052106 0.242960 7 7 0 -1.952340 2.722422 -0.314831 8 7 0 -3.770067 3.465062 0.788702 9 7 0 8.637594 0.813597 -1.740376 10 6 0 -1.499934 -0.193372 -0.121926 11 6 0 -0.867501 -1.557371 0.270763 12 6 0 -1.362038 0.809637 1.042991 13 6 0 -2.968105 -0.399156 -0.485152 14 6 0 -0.773064 -2.484110 -0.937965 15 6 0 0.486271 -1.378385 0.890778 16 6 0 -3.928672 -0.756633 0.453150 17 6 0 -3.409635 -0.235944 -1.795242 18 6 0 2.649089 -0.943711 1.072455 19 6 0 -5.261911 -0.947369 0.151681 20 6 0 -4.738690 -0.418071 -2.151168 21 6 0 -3.256464 2.432383 1.429561 22 6 0 2.388549 -1.197847 2.391557 23 6 0 -5.642516 -0.770711 -1.166616 24 6 0 3.943405 -0.573153 0.490911 25 6 0 -2.941005 3.596741 -0.270569 26 6 0 5.117473 -0.564136 1.250504 27 6 0 4.009642 -0.218188 -0.859946 28 6 0 6.324772 -0.207173 0.682296 29 6 0 5.212725 0.139576 -1.438584 30 6 0 6.379322 0.147816 -0.669355 31 6 0 7.625328 0.515351 -1.260786 32 1 0 -1.527364 -1.994830 1.021246 33 1 0 -0.315961 1.101880 1.117580 34 1 0 -1.683464 0.381049 1.987362 35 1 0 -0.090127 -2.060829 -1.669910 36 1 0 -1.751050 -2.613679 -1.398594 37 1 0 -0.399866 -3.460409 -0.633913 38 1 0 -1.005502 1.237592 -1.313729 39 1 0 -2.679797 0.034379 -2.543585 40 1 0 -5.973246 -1.219489 0.915775 41 1 0 -5.075217 -0.290638 -3.169010 42 1 0 -3.627265 1.983623 2.335892 43 1 0 3.062516 -1.175337 3.230307 44 1 0 -3.059355 4.354117 -1.026966 45 1 0 5.093013 -0.845482 2.293906 46 1 0 3.100997 -0.226832 -1.443319 47 1 0 7.228189 -0.204124 1.274684 48 1 0 5.256886 0.414016 -2.482637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713587 4.673655 0.000000 4 O 4.531175 4.239821 6.277936 0.000000 5 N 4.945518 3.359684 6.046254 2.975116 0.000000 6 N 2.557852 5.327975 8.662615 3.073743 4.835227 7 N 5.860492 4.481400 6.295279 2.843517 1.349886 8 N 7.010898 4.495454 5.886798 4.798690 2.184174 9 N 9.332349 12.796984 15.668555 9.447759 11.156327 10 C 3.792611 2.867908 5.649728 1.404646 2.456151 11 C 2.831935 3.127747 6.341410 2.383654 3.809160 12 C 3.549295 2.879537 6.363942 2.397084 1.444246 13 C 4.968415 2.362206 4.123375 2.410600 2.824837 14 C 3.953277 4.165793 6.368728 2.795167 4.992177 15 C 1.744968 4.153446 7.799993 2.981793 4.283221 16 C 5.204052 1.353378 3.579548 3.718636 3.279803 17 C 6.195067 3.606892 3.604397 2.740932 3.634358 18 C 2.534874 6.238464 9.915082 4.311578 5.640476 19 C 6.511878 2.334905 2.339247 4.849052 4.315474 20 C 7.345989 4.101542 2.349503 4.125910 4.593783 21 C 5.787696 3.382644 5.782981 4.211377 1.339997 22 C 1.711771 5.983422 10.096766 5.036563 5.778988 23 C 7.455134 3.585072 1.338617 4.976660 4.853898 24 C 3.973641 7.608464 11.058027 5.102008 6.628008 25 C 6.977582 4.985283 6.169051 4.057943 2.083026 26 C 4.699342 8.692055 12.360454 6.455502 7.727486 27 C 4.960118 8.029153 10.981517 4.832942 6.760462 28 C 6.069807 9.960485 13.451356 7.375505 8.767268 29 C 6.275438 9.385688 12.190998 6.000482 7.925056 30 C 6.751812 10.277142 13.379032 7.184340 8.859968 31 C 8.175442 11.664010 14.630055 8.410182 10.109745 32 H 2.791838 2.402980 6.047861 3.294280 4.037421 33 H 3.250052 3.869026 7.398553 2.521123 2.072697 34 H 3.180957 2.292467 6.432261 3.337996 2.055081 35 H 4.379231 4.993486 6.931450 2.496355 5.172692 36 H 4.822963 3.996953 5.440096 3.071918 5.113213 37 H 3.908844 4.693890 7.047896 3.822061 5.900636 38 H 5.136250 4.527651 6.317102 0.971578 2.520601 39 H 6.388335 4.477897 4.487693 2.325495 3.902900 40 H 6.928417 2.574598 2.601859 5.816535 4.980635 41 H 8.294218 5.180873 2.587424 4.749120 5.421256 42 H 5.646085 2.967084 5.842464 4.860714 2.124471 43 H 2.444568 6.785620 11.052654 6.066224 6.574364 44 H 7.932386 5.979916 6.581473 4.657535 3.120478 45 H 4.431101 8.664128 12.603960 6.942934 7.931478 46 H 4.882450 7.410394 10.056531 3.924045 6.133785 47 H 6.770409 10.815461 14.444069 8.406128 9.655012 48 H 7.094790 9.861983 12.302551 6.169408 8.263125 6 7 8 9 10 6 N 0.000000 7 N 5.184428 0.000000 8 N 7.006234 2.252428 0.000000 9 N 7.585509 10.854607 12.937409 0.000000 10 C 3.196787 2.956982 4.400783 10.315176 0.000000 11 C 2.477391 4.453810 5.823915 10.000650 1.553921 12 C 3.553980 2.418860 3.593681 10.379778 1.543397 13 C 4.630231 3.287102 4.147051 11.736210 1.526371 14 C 2.979512 5.374659 6.881574 10.003960 2.538058 15 C 1.293832 4.921071 6.448706 8.841483 2.524844 16 C 5.498301 4.074249 4.237979 12.852557 2.558660 17 C 5.430875 3.614866 4.528149 12.092985 2.539441 18 C 1.375147 6.044687 7.792519 6.845608 4.382230 19 C 6.820985 4.963694 4.701164 14.137790 3.846536 20 C 6.765934 4.582421 4.965863 13.439149 3.828558 21 C 6.060155 2.197218 1.319437 12.415216 3.519531 22 C 2.308266 6.444872 7.889260 7.756890 4.737813 23 C 7.342249 5.152176 5.027038 14.379179 4.311112 24 C 2.445947 6.802195 8.711689 5.379324 5.490879 25 C 6.489489 1.320549 1.351569 11.998758 4.057553 26 C 3.731693 7.951981 9.769138 4.820245 6.768390 27 C 2.814967 6.670050 8.764031 4.822621 5.558842 28 C 4.861305 8.836706 10.742551 3.501494 7.865938 29 C 4.196094 7.698836 9.834135 3.503585 6.848667 30 C 5.051788 8.727593 10.776834 2.586531 7.905616 31 C 6.444747 9.874093 11.948063 1.159155 9.223323 32 H 3.318408 4.921197 5.907133 10.901385 2.133739 33 H 2.985812 2.712139 4.198051 9.403041 2.148451 34 H 3.949906 3.294604 3.911756 10.982139 2.193795 35 H 2.718785 5.308820 7.079704 9.189146 2.805567 36 H 4.010083 5.448764 6.768441 10.944723 2.747877 37 H 3.225017 6.382742 7.832257 10.058184 3.485085 38 H 3.773036 2.024603 4.126095 9.661838 1.926790 39 H 5.186648 3.566807 4.905346 11.372584 2.703402 40 H 7.562753 5.763743 5.178336 14.988837 4.705344 41 H 7.497761 5.193961 5.610008 13.831179 4.698599 42 H 6.362347 3.221418 2.146823 12.977353 3.912251 43 H 3.347241 7.273878 8.612718 7.729492 5.746100 44 H 7.221965 2.096436 2.142937 12.241848 4.891886 45 H 4.092408 8.316998 9.969985 5.620679 7.051840 46 H 2.430330 5.958842 8.113170 5.641333 4.787042 47 H 5.825670 9.765928 11.604341 3.480340 8.839161 48 H 4.823139 7.874075 10.074543 3.484222 7.183070 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525045 0.000000 14 C 1.526036 3.888425 3.061091 0.000000 15 C 1.499717 2.868250 3.845099 2.480495 0.000000 16 C 3.169419 3.064102 1.389564 3.857102 4.479935 17 C 3.532279 3.652596 1.392093 3.569409 4.868055 18 C 3.658646 4.377698 5.854532 4.257434 2.213533 19 C 4.438144 4.369269 2.442875 4.868126 5.811509 20 C 4.706364 4.807463 2.431242 4.633203 6.121753 21 C 4.792505 2.524201 3.430290 5.995362 5.368455 22 C 3.902421 4.462683 6.132464 4.768227 2.429732 23 C 5.048333 5.069749 2.784765 5.167164 6.493394 24 C 4.915482 5.510412 6.982260 5.285690 3.572124 25 C 5.581875 3.462156 4.001746 6.490156 6.151977 26 C 6.145430 6.626793 8.271415 6.570702 4.715977 27 C 5.182512 5.790729 6.990149 5.292898 4.101858 28 C 7.329473 7.762155 9.367890 7.628169 5.958464 29 C 6.539927 7.059371 8.253803 6.554695 5.483567 30 C 7.503861 7.956054 9.365229 7.625996 6.284215 31 C 8.875244 9.282604 10.661086 8.923786 7.692958 32 H 1.090878 2.809421 2.625099 2.155660 2.109918 33 H 2.844804 1.088690 3.443215 4.158549 2.616626 34 H 2.714771 1.085744 2.893501 4.194700 3.000976 35 H 2.150346 4.149357 3.528111 1.086882 2.712026 36 H 2.164070 4.222767 2.686952 1.088772 3.431148 37 H 2.158397 4.687332 3.998657 1.088525 2.728506 38 H 3.215817 2.421651 2.686503 3.747838 3.732101 39 H 3.706567 3.898851 2.123257 3.543505 4.880035 40 H 5.157407 5.039521 3.415613 5.663701 6.461520 41 H 5.580460 5.721823 3.413911 5.319531 6.971028 42 H 4.941629 2.860260 3.751055 6.230990 5.505691 43 H 4.934560 5.319883 7.125692 5.813695 3.485923 44 H 6.436926 4.441727 4.784923 7.210852 7.007908 45 H 6.334636 6.780258 8.538384 6.894995 4.845083 46 H 4.522984 5.212935 6.146689 4.512099 3.689292 47 H 8.269179 8.652942 10.348888 8.608960 6.854176 48 H 6.998263 7.509776 8.503040 6.866254 6.111579 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609498 6.740382 0.000000 19 C 1.380141 2.779848 7.964405 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188411 6.811835 4.132495 4.810790 22 C 6.622641 7.216196 1.368392 7.975546 8.487753 23 C 2.358199 2.380525 8.590348 1.383465 1.382244 24 C 7.874306 7.707620 1.466548 9.219163 9.076531 25 C 4.522291 4.151351 7.325883 5.119944 4.784040 26 C 9.083257 9.060676 2.503737 10.444419 10.427687 27 C 8.064179 7.478019 2.472178 9.355041 8.845368 28 C 10.270712 10.044785 3.769000 11.622420 11.422486 29 C 9.378006 8.637901 3.748475 10.650277 9.992468 30 C 10.408304 9.860963 4.259105 11.721426 11.230592 31 C 11.749486 11.073414 5.686460 13.046667 12.431130 32 H 2.760823 3.816965 4.306998 3.974941 4.781526 33 H 4.116700 4.454787 3.602499 5.440110 5.705742 34 H 2.947725 4.203384 4.622019 4.235528 5.205807 35 H 4.576324 3.790125 4.033834 5.595117 4.953726 36 H 3.408755 2.926065 5.315646 4.184028 3.783260 37 H 4.576525 4.561203 4.305994 5.529196 5.512103 38 H 3.955214 2.860598 4.879344 5.003848 4.168839 39 H 3.341528 1.079702 6.513788 3.859481 2.144234 40 H 2.146751 3.858636 8.628167 1.078836 3.401843 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338348 4.694689 7.039757 4.004192 5.209329 43 H 7.534230 8.247869 2.209275 8.878400 9.507499 44 H 5.391310 4.667077 8.066032 5.860564 5.182449 45 H 9.207990 9.454507 2.733927 10.574685 10.798322 46 H 7.300242 6.520144 2.654667 8.544087 7.873901 47 H 11.200702 11.071981 4.642849 12.562489 12.449435 48 H 9.714100 8.718002 4.613319 10.928774 10.035626 21 22 23 24 25 21 C 0.000000 22 C 6.780132 0.000000 23 C 4.763737 8.794376 0.000000 24 C 7.858272 2.533826 9.730175 0.000000 25 C 2.084630 7.647166 5.213031 8.084738 0.000000 26 C 8.895730 3.024999 11.030073 1.398391 9.195957 27 C 8.066206 3.762971 9.672822 1.398285 7.950632 28 C 9.966230 4.404186 12.122377 2.416914 10.061428 29 C 9.230948 4.943142 10.896736 2.417045 8.933061 30 C 10.122899 5.206367 12.067127 2.792795 9.945985 31 C 11.372176 6.610485 13.330360 4.220170 11.050923 32 H 4.770401 4.224608 4.818680 5.677301 5.910400 33 H 3.242550 3.771756 6.090676 4.619595 3.878420 34 H 2.644512 4.386067 5.191168 5.900130 4.125571 35 H 6.310417 4.835709 5.722476 4.811622 6.487970 36 H 5.977246 5.788446 4.312059 6.337254 6.423219 37 H 6.866082 4.695521 5.916387 5.335305 7.509512 38 H 3.744328 5.583915 5.055375 5.570208 3.224893 39 H 4.676415 7.180679 3.364805 7.310545 4.233822 40 H 4.580507 8.491056 2.155722 9.946770 5.813601 41 H 5.645313 9.351511 2.135856 9.737063 5.297880 42 H 1.077179 6.805504 4.890312 8.200983 3.141137 43 H 7.495855 1.076215 9.760852 2.939877 8.430369 44 H 3.125130 8.496486 5.740739 8.696010 1.076922 45 H 9.011396 2.729070 11.279734 2.155586 9.531806 46 H 7.466069 4.019543 8.764782 2.137951 7.245747 47 H 10.812174 5.065274 13.112437 3.397100 10.965714 48 H 9.584166 5.880751 11.042303 3.397311 9.067988 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711055 2.447255 2.448156 1.427376 32 H 6.800979 6.111774 8.060189 7.485671 8.364494 33 H 5.684671 4.935994 6.782509 6.166554 6.995012 34 H 6.905728 6.393568 8.135174 7.704080 8.492413 35 H 6.155323 4.567217 7.079536 5.745914 6.908907 36 H 7.641659 6.262116 8.679877 7.488403 8.617459 37 H 6.510027 5.477851 7.585295 6.716292 7.679710 38 H 6.878397 5.241841 7.733329 6.315662 7.492561 39 H 8.691994 6.902683 9.568015 7.970195 9.251662 40 H 11.115106 10.188908 12.341821 11.511560 12.528691 41 H 11.112958 9.373991 12.033257 10.441323 11.732306 42 H 9.172764 8.566429 10.323614 9.787370 10.608180 43 H 2.918224 4.306199 4.251119 5.305746 5.287655 44 H 9.810025 8.420486 10.573021 9.292959 10.339704 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381808 1.079831 3.861521 2.143285 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310518 3.326619 0.000000 34 H 9.860128 2.569543 1.773748 0.000000 35 H 8.144465 3.051610 4.221827 4.677299 0.000000 36 H 9.885660 2.507715 4.711262 4.520803 1.771418 37 H 8.977938 2.481678 4.887663 4.824470 1.768630 38 H 8.661158 4.021567 2.530840 3.477140 3.441564 39 H 10.395793 4.260728 4.486804 4.652133 3.443777 40 H 13.880501 4.514216 6.118362 4.702366 6.481104 41 H 12.868363 5.748893 6.554729 6.208327 5.498364 42 H 11.904317 4.686786 3.636824 2.543242 6.701894 43 H 6.621751 5.159314 4.589492 5.146997 5.893672 44 H 11.355758 6.844800 4.764696 5.173443 7.097973 45 H 4.571687 6.838864 5.867961 6.893402 6.637307 46 H 4.588433 5.533681 4.472056 5.918629 3.687568 47 H 2.665328 8.940390 7.657972 8.959236 8.104056 48 H 2.666965 8.006609 6.670184 8.255328 5.947767 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923689 4.785412 0.000000 39 H 3.030806 4.588952 2.400736 0.000000 40 H 5.012685 6.203695 5.973811 4.938234 0.000000 41 H 4.425040 6.191372 4.726535 2.496964 4.284237 42 H 6.213031 6.990947 4.555210 5.339152 4.216667 43 H 6.831249 5.669377 6.558907 8.232581 9.327594 44 H 7.099292 8.264030 3.743430 4.593945 6.582559 45 H 7.975104 6.751421 7.385535 9.197394 11.158011 46 H 5.407532 4.833964 4.361728 5.890365 9.428287 47 H 9.673629 8.510779 8.750549 10.620934 13.245289 48 H 7.710594 7.101253 6.423561 7.945992 11.846241 41 42 43 44 45 41 H 0.000000 42 H 6.129663 0.000000 43 H 10.390219 7.451992 0.000000 44 H 5.497799 4.153381 9.283131 0.000000 45 H 11.556133 9.167816 2.260214 10.223753 0.000000 46 H 8.356588 8.027332 4.769058 7.688197 4.279919 47 H 13.081579 11.124446 4.703249 11.485152 2.451353 48 H 10.378825 10.227905 6.322897 9.316825 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477645 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892400 0.0624080 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2451851471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2053532217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3314 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2885 1141. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000003456 -0.000002237 2 9 0.000000181 -0.000003776 -0.000001526 3 9 0.000000448 -0.000000416 -0.000001518 4 8 -0.000000014 0.000001470 0.000000542 5 7 -0.000000667 -0.000001812 0.000002874 6 7 0.000000429 0.000000274 -0.000001428 7 7 -0.000001102 -0.000000435 0.000004133 8 7 -0.000001237 -0.000002342 0.000005078 9 7 -0.000000304 0.000005682 0.000001798 10 6 -0.000000040 -0.000000381 -0.000000316 11 6 0.000000489 -0.000000675 -0.000002104 12 6 -0.000000440 -0.000001823 0.000001345 13 6 0.000000085 -0.000000386 -0.000000671 14 6 0.000000906 0.000000994 -0.000003478 15 6 0.000000313 -0.000001190 -0.000001543 16 6 0.000000229 -0.000002165 -0.000000941 17 6 0.000000221 0.000001277 -0.000000272 18 6 0.000000118 -0.000000641 -0.000000925 19 6 0.000000554 -0.000002131 -0.000001268 20 6 0.000000271 0.000001342 -0.000000694 21 6 -0.000000999 -0.000003503 0.000003440 22 6 0.000000323 -0.000002549 -0.000001405 23 6 0.000000057 -0.000000380 -0.000001542 24 6 0.000000194 0.000000751 -0.000000358 25 6 -0.000001487 -0.000000716 0.000004982 26 6 0.000000148 0.000000039 -0.000000312 27 6 0.000000061 0.000002768 -0.000000100 28 6 -0.000000014 0.000001264 0.000000455 29 6 -0.000000218 0.000003990 0.000000516 30 6 -0.000000131 0.000003300 0.000000707 31 6 0.000000182 0.000004674 0.000001172 32 1 0.000000608 -0.000001993 -0.000002807 33 1 -0.000000528 -0.000001728 0.000001726 34 1 -0.000000282 -0.000003518 0.000000583 35 1 0.000000836 0.000002387 -0.000002832 36 1 0.000001021 0.000001374 -0.000003653 37 1 0.000001273 0.000000769 -0.000004816 38 1 -0.000000464 0.000001473 0.000001837 39 1 0.000000078 0.000002642 0.000000084 40 1 0.000000286 -0.000003505 -0.000001918 41 1 0.000000224 0.000002665 -0.000000550 42 1 -0.000000870 -0.000004626 0.000002782 43 1 0.000000200 -0.000003496 -0.000001408 44 1 -0.000001571 0.000000384 0.000006177 45 1 0.000000142 -0.000001438 -0.000000842 46 1 0.000000094 0.000003215 0.000000004 47 1 0.000000004 0.000000826 0.000000225 48 1 -0.000000041 0.000005521 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000063 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -3.05D-11 DEPred=-1.00D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.55123535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87176 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32851 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00003 0.00003 1.96350 D14 -2.24634 0.00000 0.00000 0.00003 0.00003 -2.24631 D15 -0.17692 0.00000 0.00000 0.00003 0.00003 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13661 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00002 0.00002 -0.90841 D31 1.24177 0.00000 0.00000 0.00002 0.00002 1.24179 D32 -2.99095 0.00000 0.00000 0.00002 0.00002 -2.99093 D33 -2.96977 0.00000 0.00000 0.00002 0.00002 -2.96975 D34 -0.81956 0.00000 0.00000 0.00002 0.00002 -0.81955 D35 1.23090 0.00000 0.00000 0.00002 0.00002 1.23092 D36 1.18633 0.00000 0.00000 0.00002 0.00002 1.18634 D37 -2.94665 -0.00000 0.00000 0.00002 0.00002 -2.94664 D38 -0.89619 0.00000 0.00000 0.00002 0.00002 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00001 0.00001 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25176 -0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00001 0.00001 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10962 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94898 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21342 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85357 0.00000 0.00000 0.00004 0.00004 1.85360 D64 -1.27821 0.00000 0.00000 0.00004 0.00004 -1.27817 D65 -2.27092 0.00000 0.00000 0.00004 0.00004 -2.27088 D66 0.88049 0.00000 0.00000 0.00004 0.00004 0.88053 D67 -0.17798 0.00000 0.00000 0.00004 0.00004 -0.17794 D68 2.97343 0.00000 0.00000 0.00004 0.00004 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13615 D87 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03723 0.00000 0.00000 0.00005 0.00005 -3.03717 D90 0.10456 0.00000 0.00000 0.00006 0.00006 0.10462 D91 0.10992 0.00000 0.00000 0.00006 0.00006 0.10999 D92 -3.03147 0.00000 0.00000 0.00006 0.00006 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00001 0.00001 -3.13774 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12955 0.00000 0.00000 0.00001 0.00001 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.412784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589742 2.604813 2 9 0 -3.553209 -0.922569 1.742785 3 9 0 -6.929473 -0.949136 -1.488806 4 8 0 -0.781924 0.296167 -1.225502 5 7 0 -2.162956 1.985910 0.796593 6 7 0 1.557648 -1.052121 0.242963 7 7 0 -1.952323 2.722390 -0.314902 8 7 0 -3.769991 3.465095 0.788683 9 7 0 8.637557 0.813717 -1.740333 10 6 0 -1.499928 -0.193393 -0.121948 11 6 0 -0.867511 -1.557394 0.270759 12 6 0 -1.362001 0.809633 1.042951 13 6 0 -2.968106 -0.399164 -0.485154 14 6 0 -0.773080 -2.484150 -0.937957 15 6 0 0.486261 -1.378417 0.890777 16 6 0 -3.928668 -0.756600 0.453167 17 6 0 -3.409645 -0.235984 -1.795244 18 6 0 2.649077 -0.943739 1.072459 19 6 0 -5.261913 -0.947322 0.151716 20 6 0 -4.738706 -0.418101 -2.151154 21 6 0 -3.256385 2.432422 1.429547 22 6 0 2.388541 -1.197904 2.391557 23 6 0 -5.642529 -0.770697 -1.166583 24 6 0 3.943390 -0.573157 0.490922 25 6 0 -2.940970 3.596728 -0.270626 26 6 0 5.117469 -0.564212 1.250497 27 6 0 4.009609 -0.218090 -0.859909 28 6 0 6.324763 -0.207217 0.682298 29 6 0 5.212686 0.139705 -1.438539 30 6 0 6.379295 0.147875 -0.669327 31 6 0 7.625296 0.515443 -1.260750 32 1 0 -1.527383 -1.994836 1.021245 33 1 0 -0.315919 1.101863 1.117517 34 1 0 -1.683416 0.381063 1.987334 35 1 0 -0.090132 -2.060887 -1.669903 36 1 0 -1.751065 -2.613710 -1.398590 37 1 0 -0.399898 -3.460451 -0.633890 38 1 0 -1.005504 1.237539 -1.313791 39 1 0 -2.679810 0.034305 -2.543602 40 1 0 -5.973247 -1.219408 0.915824 41 1 0 -5.075240 -0.290693 -3.168997 42 1 0 -3.627159 1.983694 2.335905 43 1 0 3.062508 -1.175401 3.230306 44 1 0 -3.059334 4.354086 -1.027039 45 1 0 5.093022 -0.845642 2.293877 46 1 0 3.100954 -0.226682 -1.443268 47 1 0 7.228190 -0.204225 1.274671 48 1 0 5.256834 0.414225 -2.482572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531206 4.239819 6.277936 0.000000 5 N 4.945548 3.359663 6.046258 2.975122 0.000000 6 N 2.557851 5.327955 8.662612 3.073738 4.835186 7 N 5.860537 4.481366 6.295251 2.843516 1.349886 8 N 7.010918 4.495432 5.886826 4.798707 2.184174 9 N 9.332348 12.796936 15.668547 9.447726 11.156214 10 C 3.792630 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127753 6.341407 2.383655 3.809158 12 C 3.549325 2.879529 6.363946 2.397085 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824840 14 C 3.953262 4.165817 6.368742 2.795161 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204049 1.353377 3.579548 3.718636 3.279793 17 C 6.195071 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238440 9.915076 4.311584 5.640443 19 C 6.511868 2.334905 2.339247 4.849051 4.315467 20 C 7.345987 4.101543 2.349503 4.125910 4.593797 21 C 5.787710 3.382630 5.783018 4.211393 1.339997 22 C 1.711771 5.983402 10.096756 5.036587 5.778988 23 C 7.455127 3.585073 1.338617 4.976660 4.853902 24 C 3.973641 7.608432 11.058021 5.102002 6.627949 25 C 6.977619 4.985249 6.169036 4.057952 2.083026 26 C 4.699343 8.692032 12.360452 6.455514 7.727466 27 C 4.960116 8.029104 10.981505 4.832898 6.760338 28 C 6.069808 9.960456 13.451354 7.375506 8.767225 29 C 6.275436 9.385636 12.190986 6.000435 7.924922 30 C 6.751811 10.277099 13.379025 7.184315 8.859873 31 C 8.175441 11.663964 14.630048 8.410152 10.109639 32 H 2.791835 2.402987 6.047845 3.294279 4.037420 33 H 3.250101 3.869022 7.398555 2.521120 2.072698 34 H 3.180968 2.292463 6.432270 3.337995 2.055081 35 H 4.379217 4.993506 6.931477 2.496352 5.172694 36 H 4.822951 3.996988 5.440116 3.071902 5.113217 37 H 3.908816 4.693911 7.047903 3.822058 5.900636 38 H 5.136297 4.527640 6.317087 0.971578 2.520610 39 H 6.388344 4.477896 4.487694 2.325496 3.902923 40 H 6.928405 2.574600 2.601857 5.816535 4.980622 41 H 8.294217 5.180873 2.587425 4.749120 5.421275 42 H 5.646083 2.967090 5.842532 4.860734 2.124471 43 H 2.444569 6.785599 11.052642 6.066250 6.574368 44 H 7.932428 5.979877 6.581442 4.657541 3.120478 45 H 4.431103 8.664117 12.603960 6.942964 7.931504 46 H 4.882444 7.410335 10.056514 3.923969 6.133619 47 H 6.770411 10.815439 14.444069 8.406140 9.654992 48 H 7.094787 9.861923 12.302537 6.169341 8.262954 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006196 2.252427 0.000000 9 N 7.585508 10.854512 12.937271 0.000000 10 C 3.196770 2.956972 4.400793 10.315136 0.000000 11 C 2.477391 4.453804 5.823920 10.000648 1.553920 12 C 3.553936 2.418860 3.593681 10.379684 1.543397 13 C 4.630221 3.287081 4.147069 11.736182 1.526371 14 C 2.979525 5.374650 6.881590 10.003990 2.538059 15 C 1.293832 4.921074 6.448699 8.841483 2.524844 16 C 5.498289 4.074217 4.237978 12.852524 2.558660 17 C 5.430871 3.614856 4.528192 12.092972 2.539440 18 C 1.375147 6.044680 7.792482 6.845608 4.382221 19 C 6.820976 4.963659 4.701168 14.137764 3.846535 20 C 6.765932 4.582405 4.965910 13.439143 3.828558 21 C 6.060110 2.197217 1.319437 12.415080 3.519543 22 C 2.308266 6.444899 7.889251 7.756889 4.737819 23 C 7.342244 5.152148 5.027066 14.379165 4.311112 24 C 2.445947 6.802162 8.711624 5.379324 5.490859 25 C 6.489463 1.320550 1.351569 11.998645 4.057552 26 C 3.731690 7.951993 9.769112 4.820246 6.768386 27 C 2.814968 6.669939 8.763897 4.822622 5.558794 28 C 4.861303 8.836694 10.742498 3.501494 7.865925 29 C 4.196094 7.698713 9.833984 3.503585 6.848617 30 C 5.051787 8.727520 10.776723 2.586531 7.905583 31 C 6.444747 9.874007 11.947936 1.159155 9.223287 32 H 3.318410 4.921187 5.907134 10.901389 2.133738 33 H 2.985757 2.712149 4.198049 9.402929 2.148450 34 H 3.949853 3.294604 3.911754 10.982039 2.193795 35 H 2.718794 5.308815 7.079723 9.189172 2.805569 36 H 4.010092 5.448748 6.768464 10.944749 2.747876 37 H 3.225044 6.382734 7.832269 10.058246 3.485085 38 H 3.773032 2.024605 4.126111 9.661791 1.926788 39 H 5.186647 3.566811 4.905399 11.372577 2.703401 40 H 7.562744 5.763705 5.178327 14.988808 4.705344 41 H 7.497762 5.193952 5.610066 13.831182 4.698599 42 H 6.362295 3.221417 2.146823 12.977204 3.912271 43 H 3.347241 7.273912 8.612710 7.729490 5.746108 44 H 7.221945 2.096436 2.142938 12.241742 4.891882 45 H 4.092402 8.317059 9.970009 5.620681 7.051853 46 H 2.430333 5.958677 8.112996 5.641334 4.786972 47 H 5.825668 9.765943 11.604313 3.480340 8.839157 48 H 4.823141 7.873904 10.074349 3.484221 7.183006 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480494 0.000000 16 C 3.169421 3.064101 1.389564 3.857122 4.479928 17 C 3.532271 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377663 5.854525 4.257440 2.213532 19 C 4.438145 4.369268 2.442874 4.868146 5.811502 20 C 4.706358 4.807470 2.431242 4.633205 6.121750 21 C 4.792509 2.524201 3.430315 5.995378 5.368442 22 C 3.902421 4.462680 6.132464 4.768222 2.429731 23 C 5.048330 5.069753 2.784766 5.167177 6.493390 24 C 4.915482 5.510355 6.982247 5.285705 3.572124 25 C 5.581873 3.462156 4.001738 6.490158 6.151978 26 C 6.145428 6.626769 8.271411 6.570697 4.715975 27 C 5.182513 5.790620 6.990116 5.292941 4.101858 28 C 7.329471 7.762113 9.367881 7.628173 5.958463 29 C 6.539927 7.059257 8.253768 6.554739 5.483567 30 C 7.503859 7.955972 9.365206 7.626021 6.284214 31 C 8.875243 9.282515 10.661060 8.923815 7.692957 32 H 1.090878 2.809425 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714765 1.085744 2.893506 4.194697 3.000951 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998661 1.088525 2.728507 38 H 3.215819 2.421658 2.686492 3.747831 3.732118 39 H 3.706557 3.898861 2.123256 3.543491 4.880035 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580451 5.721832 3.413911 5.319527 6.971025 42 H 4.941639 2.860260 3.751098 6.231017 5.505671 43 H 4.934560 5.319884 7.125692 5.813689 3.485923 44 H 6.436922 4.441727 4.784908 7.210850 7.007913 45 H 6.334631 6.780271 8.538392 6.894970 4.845079 46 H 4.522985 5.212792 6.146642 4.512166 3.689292 47 H 8.269176 8.652918 10.348886 8.608955 6.854175 48 H 6.998265 7.509637 8.502994 6.866315 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402226 4.188456 6.811788 4.132513 4.810839 22 C 6.622631 7.216201 1.368392 7.975533 8.487753 23 C 2.358200 2.380525 8.590342 1.383466 1.382244 24 C 7.874286 7.707617 1.466548 9.219146 9.076530 25 C 4.522266 4.151362 7.325868 5.119916 4.784046 26 C 9.083246 9.060682 2.503737 10.444408 10.427692 27 C 8.064143 7.478001 2.472178 9.355013 8.845356 28 C 10.270695 10.044787 3.769000 11.622406 11.422489 29 C 9.377968 8.637881 3.748474 10.650247 9.992456 30 C 10.408275 9.860953 4.259105 11.721403 11.230587 31 C 11.749455 11.073403 5.686460 13.046643 12.431125 32 H 2.760817 3.816947 4.306999 3.974931 4.781506 33 H 4.116698 4.454791 3.602460 5.440109 5.705747 34 H 2.947728 4.203393 4.621968 4.235533 5.205818 35 H 4.576347 3.790138 4.033836 5.595144 4.953744 36 H 3.408786 2.926056 5.315650 4.184059 3.783259 37 H 4.576541 4.561196 4.306009 5.529212 5.512099 38 H 3.955202 2.860587 4.879357 5.003833 4.168826 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858635 8.628151 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338386 4.694750 7.039694 4.004242 5.209400 43 H 7.534218 8.247874 2.209275 8.878385 9.507500 44 H 5.391277 4.667077 8.066027 5.860524 5.182441 45 H 9.207988 9.454520 2.733926 10.574681 10.798332 46 H 7.300196 6.520113 2.654665 8.544052 7.873881 47 H 11.200691 11.071988 4.642849 12.562480 12.449442 48 H 9.714055 8.717973 4.613319 10.928739 10.035608 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763774 8.794370 0.000000 24 C 7.858198 2.533826 9.730168 0.000000 25 C 2.084631 7.647183 5.213018 8.084696 0.000000 26 C 8.895691 3.025001 11.030071 1.398391 9.195960 27 C 8.066070 3.762968 9.672806 1.398286 7.950512 28 C 9.966167 4.404188 12.122373 2.416914 10.061405 29 C 9.230799 4.943140 10.896719 2.417045 8.932925 30 C 10.122785 5.206366 12.067116 2.792794 9.945899 31 C 11.372048 6.610484 13.330348 4.220170 11.050821 32 H 4.770406 4.224608 4.818665 5.677303 5.910393 33 H 3.242544 3.771764 6.090678 4.619526 3.878426 34 H 2.644510 4.386042 5.191176 5.900062 4.125570 35 H 6.310433 4.835702 5.722501 4.811632 6.487978 36 H 5.977274 5.788442 4.312078 6.337266 6.423218 37 H 6.866094 4.695513 5.916394 5.335337 7.509513 38 H 3.744344 5.583953 5.055361 5.570203 3.224902 39 H 4.676464 7.180690 3.364805 7.310548 4.233850 40 H 4.580514 8.491039 2.155721 9.946751 5.813565 41 H 5.645369 9.351514 2.135856 9.737067 5.297896 42 H 1.077179 6.805462 4.890379 8.200894 3.141137 43 H 7.495834 1.076215 9.760844 2.939877 8.430391 44 H 3.125130 8.496513 5.740711 8.695980 1.076922 45 H 9.011403 2.729074 11.279736 2.155586 9.531861 46 H 7.465899 4.019538 8.764758 2.137951 7.245577 47 H 10.812133 5.065277 13.112437 3.397100 10.965720 48 H 9.583982 5.880748 11.042281 3.397311 9.067802 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111779 8.060190 7.485675 8.364497 33 H 5.684646 4.935857 6.782460 6.166413 6.994913 34 H 6.905687 6.393458 8.135117 7.703966 8.492322 35 H 6.155314 4.567260 7.079535 5.745957 6.908927 36 H 7.641654 6.262151 8.679879 7.488440 8.617479 37 H 6.510027 5.477932 7.585311 6.716374 7.679761 38 H 6.878422 5.241777 7.733338 6.315592 7.492528 39 H 8.692006 6.902669 9.568024 7.970180 9.251659 40 H 11.115092 10.188880 12.341803 11.511530 12.528666 41 H 11.112968 9.373987 12.033267 10.441320 11.732309 42 H 9.172702 8.566289 10.323530 9.787216 10.608053 43 H 2.918229 4.306194 4.251121 5.305741 5.287653 44 H 9.810042 8.420372 10.573012 9.292828 10.339627 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310411 3.326629 0.000000 34 H 9.860031 2.569546 1.773748 0.000000 35 H 8.144490 3.051610 4.221810 4.677291 0.000000 36 H 9.885684 2.507716 4.711255 4.520810 1.771418 37 H 8.977996 2.481677 4.887657 4.824465 1.768631 38 H 8.661117 4.021566 2.530849 3.477146 3.441560 39 H 10.395787 4.260708 4.486809 4.652142 3.443778 40 H 13.880473 4.514212 6.118361 4.702371 6.481134 41 H 12.868367 5.748871 6.554735 6.208339 5.498379 42 H 11.904177 4.686800 3.636813 2.543239 6.701917 43 H 6.621749 5.159314 4.589507 5.146975 5.893664 44 H 11.355664 6.844790 4.764704 5.173443 7.097979 45 H 4.571688 6.838860 5.867985 6.893395 6.637278 46 H 4.588435 5.533687 4.471876 5.918494 3.687642 47 H 2.665327 8.940390 7.657947 8.959195 8.104045 48 H 2.666965 8.006616 6.670013 8.255194 5.947828 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785408 0.000000 39 H 3.030776 4.588934 2.400730 0.000000 40 H 5.012724 6.203717 5.973796 4.938234 0.000000 41 H 4.425030 6.191361 4.726524 2.496964 4.284237 42 H 6.213076 6.990967 4.555228 5.339211 4.216707 43 H 6.831244 5.669367 6.558950 8.232594 9.327573 44 H 7.099282 8.264028 3.743435 4.593964 6.582511 45 H 7.975081 6.751386 7.385590 9.197414 11.158003 46 H 5.407586 4.834079 4.361617 5.890337 9.428252 47 H 9.673622 8.510778 8.750574 10.620949 13.245275 48 H 7.710646 7.101363 6.423456 7.945966 11.846205 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.390222 7.451945 0.000000 44 H 5.497802 4.153381 9.283165 0.000000 45 H 11.556146 9.167796 2.260227 10.223823 0.000000 46 H 8.356577 8.027167 4.769050 7.688031 4.279918 47 H 13.081592 11.124380 4.703254 11.485174 2.451355 48 H 10.378817 10.227722 6.322891 9.316638 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468027464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2069708247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000004 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000003431 -0.000002032 2 9 0.000000200 -0.000003826 -0.000001204 3 9 0.000000184 -0.000000425 -0.000001677 4 8 -0.000000208 0.000001564 0.000000559 5 7 -0.000001092 -0.000001982 0.000002805 6 7 0.000000136 0.000000187 -0.000001230 7 7 -0.000001038 -0.000000186 0.000003852 8 7 -0.000001784 -0.000002676 0.000004715 9 7 -0.000000294 0.000005625 0.000001815 10 6 0.000000075 -0.000000368 -0.000000010 11 6 0.000000618 -0.000000765 -0.000002161 12 6 -0.000000381 -0.000002200 0.000001120 13 6 0.000000107 -0.000000433 -0.000000545 14 6 0.000000925 0.000001164 -0.000003390 15 6 0.000000361 -0.000001045 -0.000001950 16 6 0.000000413 -0.000001963 -0.000001351 17 6 0.000000099 0.000001364 -0.000000371 18 6 0.000000596 -0.000000480 -0.000000958 19 6 -0.000000122 -0.000002201 -0.000001724 20 6 0.000000241 0.000001358 -0.000000750 21 6 -0.000000718 -0.000003042 0.000003535 22 6 0.000000116 -0.000002577 -0.000001472 23 6 0.000000706 -0.000000427 -0.000000862 24 6 0.000000037 0.000000713 -0.000000603 25 6 -0.000000879 -0.000000678 0.000005288 26 6 0.000000066 0.000000144 -0.000000461 27 6 0.000000108 0.000002612 0.000000297 28 6 -0.000000012 0.000001391 -0.000000004 29 6 0.000000132 0.000003991 0.000000661 30 6 -0.000000134 0.000003254 0.000000836 31 6 -0.000000132 0.000004650 0.000001234 32 1 0.000000710 -0.000002072 -0.000002773 33 1 -0.000000482 -0.000001728 0.000001695 34 1 -0.000000258 -0.000003365 0.000000623 35 1 0.000000770 0.000002317 -0.000002779 36 1 0.000000963 0.000001334 -0.000003738 37 1 0.000001266 0.000000730 -0.000004846 38 1 -0.000000353 0.000001489 0.000001921 39 1 0.000000068 0.000002667 0.000000027 40 1 0.000000444 -0.000003517 -0.000001878 41 1 0.000000244 0.000002680 -0.000000510 42 1 -0.000000933 -0.000004764 0.000002850 43 1 0.000000218 -0.000003525 -0.000001359 44 1 -0.000001653 0.000000334 0.000006298 45 1 0.000000169 -0.000001407 -0.000000731 46 1 0.000000115 0.000003218 -0.000000055 47 1 -0.000000049 0.000000820 0.000000261 48 1 -0.000000069 0.000005480 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000063 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 5.37D-11 DEPred=-4.41D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.33926391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57689 0.42311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01572 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00001 -0.00002 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00001 -0.00002 -2.24633 D15 -0.17689 -0.00000 -0.00001 -0.00001 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24179 -0.00000 -0.00001 -0.00000 -0.00001 1.24178 D32 -2.99093 -0.00000 -0.00001 -0.00000 -0.00001 -2.99094 D33 -2.96975 -0.00000 -0.00001 -0.00000 -0.00001 -2.96976 D34 -0.81955 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23092 -0.00000 -0.00001 -0.00000 -0.00001 1.23091 D36 1.18634 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94664 0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89618 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00001 -0.93016 D53 2.21343 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 -0.00001 0.00000 -0.00001 1.85359 D64 -1.27817 -0.00000 -0.00002 0.00000 -0.00002 -1.27819 D65 -2.27088 -0.00000 -0.00002 0.00000 -0.00001 -2.27090 D66 0.88053 -0.00000 -0.00002 -0.00000 -0.00002 0.88051 D67 -0.17794 -0.00000 -0.00002 0.00000 -0.00002 -0.17796 D68 2.97347 -0.00000 -0.00002 -0.00000 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03717 -0.00000 -0.00002 0.00000 -0.00002 -3.03719 D90 0.10462 -0.00000 -0.00002 0.00001 -0.00002 0.10460 D91 0.10999 -0.00000 -0.00003 0.00001 -0.00002 0.10996 D92 -3.03141 -0.00000 -0.00003 0.00001 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.167682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589713 2.604818 2 9 0 -3.553216 -0.922594 1.742779 3 9 0 -6.929465 -0.949148 -1.488829 4 8 0 -0.781924 0.296189 -1.225484 5 7 0 -2.162976 1.985910 0.796611 6 7 0 1.557653 -1.052114 0.242963 7 7 0 -1.952326 2.722405 -0.314871 8 7 0 -3.770026 3.465079 0.788684 9 7 0 8.637572 0.813667 -1.740353 10 6 0 -1.499930 -0.193384 -0.121937 11 6 0 -0.867506 -1.557384 0.270763 12 6 0 -1.362018 0.809636 1.042969 13 6 0 -2.968105 -0.399161 -0.485153 14 6 0 -0.773074 -2.484133 -0.937958 15 6 0 0.486265 -1.378403 0.890779 16 6 0 -3.928670 -0.756614 0.453160 17 6 0 -3.409640 -0.235968 -1.795243 18 6 0 2.649082 -0.943727 1.072458 19 6 0 -5.261912 -0.947342 0.151701 20 6 0 -4.738698 -0.418089 -2.151160 21 6 0 -3.256422 2.432404 1.429548 22 6 0 2.388545 -1.197879 2.391558 23 6 0 -5.642523 -0.770704 -1.166597 24 6 0 3.943397 -0.573155 0.490918 25 6 0 -2.940983 3.596734 -0.270605 26 6 0 5.117472 -0.564186 1.250498 27 6 0 4.009621 -0.218125 -0.859923 28 6 0 6.324768 -0.207204 0.682294 29 6 0 5.212701 0.139657 -1.438557 30 6 0 6.379306 0.147850 -0.669340 31 6 0 7.625309 0.515404 -1.260767 32 1 0 -1.527375 -1.994833 1.021248 33 1 0 -0.315938 1.101871 1.117545 34 1 0 -1.683438 0.381058 1.987347 35 1 0 -0.090131 -2.060863 -1.669904 36 1 0 -1.751059 -2.613698 -1.398589 37 1 0 -0.399884 -3.460433 -0.633897 38 1 0 -1.005502 1.237562 -1.313762 39 1 0 -2.679803 0.034336 -2.543594 40 1 0 -5.973247 -1.219443 0.915803 41 1 0 -5.075229 -0.290670 -3.169002 42 1 0 -3.627212 1.983660 2.335892 43 1 0 3.062512 -1.175373 3.230307 44 1 0 -3.059338 4.354100 -1.027010 45 1 0 5.093021 -0.845586 2.293886 46 1 0 3.100969 -0.226734 -1.443286 47 1 0 7.228192 -0.204193 1.274672 48 1 0 5.256853 0.414148 -2.482597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945536 3.359672 6.046257 2.975118 0.000000 6 N 2.557851 5.327964 8.662613 3.073739 4.835203 7 N 5.860517 4.481383 6.295267 2.843516 1.349886 8 N 7.010912 4.495440 5.886810 4.798697 2.184174 9 N 9.332349 12.796957 15.668549 9.447739 11.156262 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549313 2.879532 6.363945 2.397084 1.444246 13 C 4.968419 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165806 6.368736 2.795164 4.992178 15 C 1.744968 4.153441 7.799990 2.981799 4.283217 16 C 5.204051 1.353377 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238451 9.915079 4.311581 5.640458 19 C 6.511874 2.334905 2.339247 4.849052 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593791 21 C 5.787706 3.382634 5.782997 4.211383 1.339997 22 C 1.711771 5.983412 10.096761 5.036577 5.778989 23 C 7.455130 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608447 11.058024 5.102004 6.627974 25 C 6.977604 4.985265 6.169044 4.057946 2.083026 26 C 4.699343 8.692044 12.360453 6.455510 7.727479 27 C 4.960116 8.029124 10.981508 4.832914 6.760387 28 C 6.069808 9.960470 13.451355 7.375506 8.767247 29 C 6.275437 9.385658 12.190989 6.000452 7.924975 30 C 6.751812 10.277118 13.379027 7.184325 8.859913 31 C 8.175441 11.663984 14.630050 8.410164 10.109684 32 H 2.791837 2.402984 6.047853 3.294280 4.037421 33 H 3.250080 3.869024 7.398555 2.521121 2.072697 34 H 3.180965 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993497 6.931464 2.496353 5.172693 36 H 4.822956 3.996972 5.440106 3.071910 5.113215 37 H 3.908828 4.693902 7.047900 3.822060 5.900636 38 H 5.136276 4.527645 6.317095 0.971578 2.520604 39 H 6.388340 4.477896 4.487694 2.325495 3.902912 40 H 6.928412 2.574599 2.601858 5.816535 4.980628 41 H 8.294218 5.180873 2.587425 4.749120 5.421266 42 H 5.646087 2.967082 5.842494 4.860722 2.124471 43 H 2.444568 6.785610 11.052648 6.066239 6.574368 44 H 7.932410 5.979896 6.581459 4.657537 3.120478 45 H 4.431103 8.664125 12.603961 6.942953 7.931500 46 H 4.882446 7.410358 10.056519 3.923996 6.133682 47 H 6.770410 10.815451 14.444070 8.406136 9.655005 48 H 7.094788 9.861947 12.302540 6.169366 8.263020 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006212 2.252428 0.000000 9 N 7.585508 10.854549 12.937330 0.000000 10 C 3.196777 2.956977 4.400786 10.315153 0.000000 11 C 2.477391 4.453807 5.823916 10.000649 1.553921 12 C 3.553955 2.418860 3.593681 10.379725 1.543397 13 C 4.630225 3.287093 4.147058 11.736193 1.526371 14 C 2.979520 5.374655 6.881580 10.003978 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498294 4.074234 4.237976 12.852538 2.558660 17 C 5.430872 3.614863 4.528168 12.092976 2.539440 18 C 1.375147 6.044681 7.792499 6.845608 4.382225 19 C 6.820980 4.963678 4.701163 14.137775 3.846536 20 C 6.765933 4.582416 4.965885 13.439144 3.828558 21 C 6.060129 2.197218 1.319437 12.415139 3.519536 22 C 2.308266 6.444886 7.889258 7.756890 4.737817 23 C 7.342246 5.152164 5.027050 14.379170 4.311112 24 C 2.445947 6.802174 8.711652 5.379324 5.490867 25 C 6.489472 1.320549 1.351569 11.998690 4.057552 26 C 3.731691 7.951988 9.769129 4.820246 6.768389 27 C 2.814968 6.669979 8.763950 4.822622 5.558812 28 C 4.861304 8.836699 10.742525 3.501494 7.865932 29 C 4.196094 7.698758 9.834044 3.503585 6.848637 30 C 5.051787 8.727548 10.776771 2.586531 7.905597 31 C 6.444747 9.874040 11.947991 1.159155 9.223302 32 H 3.318409 4.921193 5.907132 10.901387 2.133739 33 H 2.985780 2.712143 4.198051 9.402977 2.148451 34 H 3.949877 3.294604 3.911755 10.982083 2.193795 35 H 2.718791 5.308817 7.079712 9.189161 2.805568 36 H 4.010089 5.448757 6.768451 10.944738 2.747876 37 H 3.225033 6.382738 7.832261 10.058220 3.485085 38 H 3.773032 2.024604 4.126101 9.661808 1.926789 39 H 5.186647 3.566812 4.905371 11.372578 2.703402 40 H 7.562748 5.763725 5.178329 14.988820 4.705344 41 H 7.497761 5.193959 5.610035 13.831179 4.698599 42 H 6.362318 3.221417 2.146823 12.977271 3.912259 43 H 3.347241 7.273897 8.612717 7.729491 5.746105 44 H 7.221951 2.096436 2.142938 12.241782 4.891884 45 H 4.092404 8.317037 9.970008 5.620680 7.051849 46 H 2.430332 5.958737 8.113061 5.641334 4.786999 47 H 5.825668 9.765938 11.604333 3.480340 8.839160 48 H 4.823140 7.873967 10.074423 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857113 4.479931 17 C 3.532275 3.652600 1.392092 3.569407 4.868054 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868137 5.811505 20 C 4.706360 4.807467 2.431242 4.633203 6.121751 21 C 4.792506 2.524201 3.430300 5.995368 5.368447 22 C 3.902421 4.462682 6.132465 4.768224 2.429732 23 C 5.048331 5.069751 2.784765 5.167170 6.493392 24 C 4.915482 5.510380 6.982252 5.285699 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145429 6.626782 8.271414 6.570698 4.715976 27 C 5.182513 5.790664 6.990129 5.292924 4.101858 28 C 7.329471 7.762134 9.367885 7.628170 5.958463 29 C 6.539927 7.059304 8.253781 6.554721 5.483567 30 C 7.503860 7.956008 9.365215 7.626010 6.284215 31 C 8.875243 9.282554 10.661071 8.923803 7.692957 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714768 1.085744 2.893504 4.194699 3.000963 35 H 2.150346 4.149353 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421654 2.686497 3.747835 3.732110 39 H 3.706561 3.898856 2.123256 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580455 5.721828 3.413911 5.319528 6.971026 42 H 4.941632 2.860260 3.751073 6.231001 5.505680 43 H 4.934560 5.319885 7.125693 5.813691 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007910 45 H 6.334633 6.780271 8.538391 6.894978 4.845080 46 H 4.522985 5.212848 6.146659 4.512141 3.689292 47 H 8.269177 8.652932 10.348888 8.608955 6.854175 48 H 6.998264 7.509692 8.503011 6.866291 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188431 6.811810 4.132501 4.810813 22 C 6.622636 7.216199 1.368392 7.975539 8.487753 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874295 7.707618 1.466548 9.219153 9.076530 25 C 4.522278 4.151357 7.325874 5.119930 4.784044 26 C 9.083252 9.060680 2.503737 10.444414 10.427690 27 C 8.064157 7.478007 2.472178 9.355024 8.845359 28 C 10.270703 10.044786 3.769000 11.622413 11.422487 29 C 9.377983 8.637887 3.748475 10.650259 9.992459 30 C 10.408287 9.860956 4.259105 11.721413 11.230588 31 C 11.749468 11.073406 5.686461 13.046653 12.431125 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454789 3.602477 5.440110 5.705745 34 H 2.947727 4.203389 4.621992 4.235531 5.205813 35 H 4.576336 3.790131 4.033836 5.595131 4.953735 36 H 3.408772 2.926060 5.315649 4.184045 3.783259 37 H 4.576534 4.561199 4.306002 5.529205 5.512100 38 H 3.955208 2.860593 4.879350 5.003840 4.168833 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146752 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390154 1.079580 42 H 3.338362 4.694716 7.039724 4.004212 5.209360 43 H 7.534224 8.247872 2.209275 8.878393 9.507500 44 H 5.391293 4.667078 8.066028 5.860545 5.182447 45 H 9.207991 9.454515 2.733927 10.574685 10.798328 46 H 7.300213 6.520123 2.654666 8.544065 7.873887 47 H 11.200698 11.071985 4.642849 12.562485 12.449439 48 H 9.714072 8.717982 4.613319 10.928751 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780124 0.000000 23 C 4.763753 8.794373 0.000000 24 C 7.858232 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213025 8.084712 0.000000 26 C 8.895714 3.025001 11.030072 1.398391 9.195961 27 C 8.066125 3.762969 9.672811 1.398286 7.950556 28 C 9.966199 4.404187 12.122375 2.416914 10.061416 29 C 9.230859 4.943141 10.896724 2.417045 8.932975 30 C 10.122835 5.206367 12.067120 2.792795 9.945933 31 C 11.372104 6.610485 13.330352 4.220170 11.050861 32 H 4.770403 4.224608 4.818672 5.677302 5.910397 33 H 3.242548 3.771762 6.090677 4.619556 3.878423 34 H 2.644511 4.386055 5.191173 5.900092 4.125571 35 H 6.310424 4.835705 5.722489 4.811628 6.487973 36 H 5.977258 5.788444 4.312069 6.337261 6.423218 37 H 6.866087 4.695516 5.916390 5.335323 7.509512 38 H 3.744335 5.583935 5.055368 5.570203 3.224896 39 H 4.676438 7.180685 3.364805 7.310546 4.233837 40 H 4.580508 8.491047 2.155722 9.946760 5.813583 41 H 5.645339 9.351513 2.135856 9.737064 5.297889 42 H 1.077179 6.805485 4.890340 8.200936 3.141137 43 H 7.495847 1.076215 9.760848 2.939877 8.430382 44 H 3.125130 8.496500 5.740727 8.695990 1.076922 45 H 9.011410 2.729073 11.279736 2.155586 9.531843 46 H 7.465964 4.019540 8.764765 2.137951 7.245638 47 H 10.812159 5.065277 13.112438 3.397100 10.965721 48 H 9.584054 5.880749 11.042288 3.397311 9.067871 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111777 8.060189 7.485674 8.364495 33 H 5.684661 4.935912 6.782484 6.166471 6.994956 34 H 6.905709 6.393504 8.135144 7.704014 8.492362 35 H 6.155316 4.567244 7.079534 5.745940 6.908919 36 H 7.641655 6.262138 8.679877 7.488426 8.617470 37 H 6.510024 5.477900 7.585302 6.716341 7.679739 38 H 6.878411 5.241799 7.733334 6.315617 7.492539 39 H 8.692000 6.902672 9.568020 7.970183 9.251658 40 H 11.115099 10.188891 12.341812 11.511542 12.528677 41 H 11.112964 9.373986 12.033262 10.441318 11.732306 42 H 9.172737 8.566348 10.323573 9.787281 10.608111 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810036 8.420413 10.573016 9.292875 10.339655 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310458 3.326624 0.000000 34 H 9.860074 2.569545 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677295 0.000000 36 H 9.885674 2.507715 4.711258 4.520808 1.771418 37 H 8.977971 2.481678 4.887660 4.824468 1.768631 38 H 8.661132 4.021567 2.530844 3.477143 3.441562 39 H 10.395788 4.260718 4.486807 4.652138 3.443776 40 H 13.880485 4.514214 6.118361 4.702369 6.481120 41 H 12.868363 5.748881 6.554733 6.208334 5.498371 42 H 11.904240 4.686791 3.636819 2.543241 6.701903 43 H 6.621751 5.159314 4.589502 5.146987 5.893667 44 H 11.355699 6.844796 4.764700 5.173443 7.097975 45 H 4.571688 6.838861 5.867981 6.893404 6.637288 46 H 4.588434 5.533685 4.471946 5.918548 3.687615 47 H 2.665328 8.940390 7.657962 8.959217 8.104048 48 H 2.666965 8.006614 6.670081 8.255249 5.947805 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030790 4.588942 2.400734 0.000000 40 H 5.012706 6.203707 5.973803 4.938234 0.000000 41 H 4.425034 6.191366 4.726530 2.496964 4.284237 42 H 6.213050 6.990955 4.555217 5.339179 4.216682 43 H 6.831246 5.669371 6.558930 8.232589 9.327584 44 H 7.099287 8.264029 3.743432 4.593956 6.582535 45 H 7.975088 6.751396 7.385568 9.197406 11.158009 46 H 5.407566 4.834035 4.361656 5.890345 9.428264 47 H 9.673623 8.510774 8.750564 10.620943 13.245282 48 H 7.710626 7.101320 6.423494 7.945973 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.390221 7.451971 0.000000 44 H 5.497803 4.153381 9.283150 0.000000 45 H 11.556141 9.167816 2.260223 10.223798 0.000000 46 H 8.356579 8.027232 4.769053 7.688090 4.279919 47 H 13.081586 11.124418 4.703253 11.485167 2.451354 48 H 10.378817 10.227796 6.322893 9.316705 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461899213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063579943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2075 120. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000003528 -0.000002008 2 9 0.000000197 -0.000003796 -0.000001370 3 9 0.000000387 -0.000000412 -0.000001579 4 8 -0.000000100 0.000001433 0.000000548 5 7 -0.000000809 -0.000001948 0.000002926 6 7 0.000000389 0.000000207 -0.000001151 7 7 -0.000001016 -0.000000268 0.000003875 8 7 -0.000001296 -0.000002527 0.000004921 9 7 -0.000000220 0.000005690 0.000001766 10 6 0.000000061 -0.000000383 -0.000000268 11 6 0.000000509 -0.000000717 -0.000002099 12 6 -0.000000385 -0.000002016 0.000001205 13 6 0.000000143 -0.000000400 -0.000000526 14 6 0.000000925 0.000001053 -0.000003439 15 6 0.000000542 -0.000001055 -0.000001882 16 6 0.000000212 -0.000002118 -0.000001116 17 6 0.000000142 0.000001325 -0.000000392 18 6 0.000000201 -0.000000554 -0.000001203 19 6 0.000000298 -0.000002140 -0.000001496 20 6 0.000000212 0.000001339 -0.000000712 21 6 -0.000001067 -0.000003140 0.000003435 22 6 0.000000305 -0.000002517 -0.000001528 23 6 0.000000316 -0.000000402 -0.000001224 24 6 0.000000093 0.000000736 -0.000000460 25 6 -0.000001412 -0.000000693 0.000005216 26 6 0.000000050 0.000000069 -0.000000412 27 6 0.000000088 0.000002702 0.000000114 28 6 0.000000021 0.000001332 0.000000211 29 6 -0.000000070 0.000003981 0.000000623 30 6 -0.000000079 0.000003296 0.000000702 31 6 -0.000000169 0.000004599 0.000001309 32 1 0.000000636 -0.000002025 -0.000002794 33 1 -0.000000495 -0.000001711 0.000001716 34 1 -0.000000303 -0.000003482 0.000000663 35 1 0.000000812 0.000002363 -0.000002805 36 1 0.000000991 0.000001362 -0.000003684 37 1 0.000001264 0.000000765 -0.000004828 38 1 -0.000000425 0.000001516 0.000001877 39 1 0.000000093 0.000002655 0.000000052 40 1 0.000000364 -0.000003503 -0.000001911 41 1 0.000000243 0.000002670 -0.000000526 42 1 -0.000000878 -0.000004685 0.000002817 43 1 0.000000237 -0.000003507 -0.000001323 44 1 -0.000001580 0.000000323 0.000006245 45 1 0.000000158 -0.000001427 -0.000000785 46 1 0.000000154 0.000003217 0.000000012 47 1 -0.000000023 0.000000819 0.000000245 48 1 -0.000000055 0.000005502 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000029 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.46D-11 DEPred=-2.17D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.69132936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81955 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18634 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27088 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88053 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00003 0.00003 -3.03716 D90 0.10460 0.00000 0.00000 0.00003 0.00003 0.10463 D91 0.10996 0.00000 0.00000 0.00003 0.00003 0.10999 D92 -3.03143 0.00000 0.00000 0.00003 0.00003 -3.03140 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.870704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589746 2.604814 2 9 0 -3.553208 -0.922566 1.742788 3 9 0 -6.929475 -0.949135 -1.488802 4 8 0 -0.781924 0.296163 -1.225503 5 7 0 -2.162952 1.985911 0.796589 6 7 0 1.557647 -1.052122 0.242964 7 7 0 -1.952315 2.722391 -0.314906 8 7 0 -3.769988 3.465095 0.788672 9 7 0 8.637553 0.813727 -1.740331 10 6 0 -1.499927 -0.193395 -0.121947 11 6 0 -0.867511 -1.557396 0.270761 12 6 0 -1.361999 0.809633 1.042949 13 6 0 -2.968106 -0.399165 -0.485153 14 6 0 -0.773082 -2.484153 -0.937954 15 6 0 0.486261 -1.378419 0.890778 16 6 0 -3.928669 -0.756599 0.453169 17 6 0 -3.409646 -0.235987 -1.795243 18 6 0 2.649076 -0.943741 1.072460 19 6 0 -5.261913 -0.947320 0.151719 20 6 0 -4.738707 -0.418103 -2.151152 21 6 0 -3.256384 2.432422 1.429539 22 6 0 2.388541 -1.197907 2.391557 23 6 0 -5.642529 -0.770696 -1.166580 24 6 0 3.943389 -0.573157 0.490923 25 6 0 -2.940963 3.596728 -0.270633 26 6 0 5.117470 -0.564222 1.250495 27 6 0 4.009605 -0.218078 -0.859906 28 6 0 6.324763 -0.207226 0.682296 29 6 0 5.212682 0.139720 -1.438535 30 6 0 6.379293 0.147880 -0.669326 31 6 0 7.625292 0.515451 -1.260748 32 1 0 -1.527383 -1.994837 1.021247 33 1 0 -0.315917 1.101862 1.117515 34 1 0 -1.683414 0.381065 1.987334 35 1 0 -0.090134 -2.060892 -1.669900 36 1 0 -1.751067 -2.613714 -1.398587 37 1 0 -0.399900 -3.460454 -0.633886 38 1 0 -1.005502 1.237535 -1.313792 39 1 0 -2.679810 0.034301 -2.543602 40 1 0 -5.973247 -1.219404 0.915828 41 1 0 -5.075241 -0.290695 -3.168994 42 1 0 -3.627162 1.983694 2.335895 43 1 0 3.062509 -1.175404 3.230306 44 1 0 -3.059324 4.354086 -1.027046 45 1 0 5.093025 -0.845664 2.293872 46 1 0 3.100948 -0.226661 -1.443262 47 1 0 7.228192 -0.204242 1.274666 48 1 0 5.256828 0.414250 -2.482565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531208 4.239819 6.277935 0.000000 5 N 4.945552 3.359664 6.046258 2.975121 0.000000 6 N 2.557852 5.327954 8.662612 3.073737 4.835183 7 N 5.860539 4.481369 6.295256 2.843516 1.349886 8 N 7.010923 4.495431 5.886821 4.798704 2.184174 9 N 9.332348 12.796933 15.668545 9.447723 11.156204 10 C 3.792632 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549327 2.879529 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410600 2.824840 14 C 3.953261 4.165817 6.368743 2.795160 4.992179 15 C 1.744967 4.153436 7.799988 2.981805 4.283213 16 C 5.204050 1.353377 3.579548 3.718636 3.279794 17 C 6.195072 3.606891 3.604398 2.740932 3.634373 18 C 2.534874 6.238439 9.915076 4.311584 5.640441 19 C 6.511869 2.334905 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593797 21 C 5.787714 3.382629 5.783012 4.211390 1.339997 22 C 1.711771 5.983402 10.096757 5.036588 5.778989 23 C 7.455127 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608431 11.058021 5.102001 6.627945 25 C 6.977622 4.985251 6.169038 4.057950 2.083026 26 C 4.699343 8.692033 12.360452 6.455515 7.727468 27 C 4.960115 8.029101 10.981503 4.832893 6.760325 28 C 6.069808 9.960456 13.451354 7.375506 8.767224 29 C 6.275435 9.385633 12.190984 6.000430 7.924909 30 C 6.751811 10.277097 13.379024 7.184313 8.859866 31 C 8.175440 11.663962 14.630046 8.410150 10.109630 32 H 2.791835 2.402988 6.047845 3.294280 4.037421 33 H 3.250105 3.869022 7.398555 2.521120 2.072698 34 H 3.180971 2.292463 6.432270 3.337995 2.055081 35 H 4.379216 4.993507 6.931478 2.496351 5.172693 36 H 4.822951 3.996990 5.440116 3.071902 5.113217 37 H 3.908814 4.693912 7.047904 3.822058 5.900636 38 H 5.136298 4.527640 6.317089 0.971578 2.520608 39 H 6.388345 4.477896 4.487694 2.325495 3.902921 40 H 6.928405 2.574599 2.601857 5.816535 4.980623 41 H 8.294217 5.180873 2.587425 4.749120 5.421274 42 H 5.646088 2.967085 5.842522 4.860730 2.124471 43 H 2.444569 6.785599 11.052643 6.066251 6.574369 44 H 7.932431 5.979880 6.581446 4.657540 3.120478 45 H 4.431103 8.664119 12.603961 6.942967 7.931512 46 H 4.882444 7.410330 10.056512 3.923960 6.133600 47 H 6.770411 10.815439 14.444070 8.406141 9.654994 48 H 7.094787 9.861918 12.302534 6.169333 8.262936 6 7 8 9 10 6 N 0.000000 7 N 5.184399 0.000000 8 N 7.006193 2.252428 0.000000 9 N 7.585508 10.854499 12.937260 0.000000 10 C 3.196769 2.956974 4.400791 10.315133 0.000000 11 C 2.477391 4.453805 5.823919 10.000648 1.553920 12 C 3.553933 2.418860 3.593681 10.379678 1.543397 13 C 4.630220 3.287084 4.147065 11.736179 1.526371 14 C 2.979526 5.374652 6.881587 10.003993 2.538059 15 C 1.293832 4.921073 6.448698 8.841482 2.524844 16 C 5.498288 4.074221 4.237976 12.852521 2.558660 17 C 5.430871 3.614859 4.528186 12.092970 2.539440 18 C 1.375147 6.044676 7.792481 6.845608 4.382221 19 C 6.820976 4.963663 4.701165 14.137762 3.846535 20 C 6.765932 4.582409 4.965904 13.439141 3.828558 21 C 6.060107 2.197218 1.319437 12.415072 3.519541 22 C 2.308266 6.444898 7.889253 7.756889 4.737820 23 C 7.342244 5.152153 5.027061 14.379164 4.311112 24 C 2.445947 6.802155 8.711620 5.379323 5.490858 25 C 6.489459 1.320550 1.351569 11.998631 4.057552 26 C 3.731689 7.951991 9.769115 4.820246 6.768387 27 C 2.814969 6.669923 8.763883 4.822621 5.558789 28 C 4.861302 8.836690 10.742498 3.501494 7.865925 29 C 4.196094 7.698695 9.833968 3.503585 6.848612 30 C 5.051787 8.727509 10.776715 2.586531 7.905581 31 C 6.444747 9.873995 11.947927 1.159155 9.223284 32 H 3.318410 4.921190 5.907133 10.901389 2.133739 33 H 2.985753 2.712147 4.198050 9.402921 2.148450 34 H 3.949851 3.294604 3.911754 10.982033 2.193796 35 H 2.718795 5.308815 7.079720 9.189174 2.805569 36 H 4.010093 5.448750 6.768461 10.944751 2.747876 37 H 3.225046 6.382736 7.832267 10.058251 3.485085 38 H 3.773029 2.024605 4.126108 9.661783 1.926788 39 H 5.186647 3.566814 4.905393 11.372575 2.703401 40 H 7.562743 5.763709 5.178325 14.988805 4.705344 41 H 7.497762 5.193956 5.610060 13.831181 4.698599 42 H 6.362293 3.221417 2.146823 12.977198 3.912267 43 H 3.347241 7.273912 8.612713 7.729489 5.746109 44 H 7.221941 2.096436 2.142938 12.241726 4.891882 45 H 4.092401 8.317064 9.970019 5.620680 7.051855 46 H 2.430334 5.958655 8.112975 5.641334 4.786965 47 H 5.825667 9.765942 11.604318 3.480340 8.839158 48 H 4.823142 7.873881 10.074327 3.484221 7.183000 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479929 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438145 4.369268 2.442874 4.868147 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792508 2.524201 3.430311 5.995376 5.368441 22 C 3.902421 4.462680 6.132464 4.768221 2.429731 23 C 5.048331 5.069753 2.784766 5.167178 6.493390 24 C 4.915481 5.510352 6.982245 5.285706 3.572124 25 C 5.581874 3.462156 4.001739 6.490158 6.151977 26 C 6.145427 6.626770 8.271412 6.570696 4.715974 27 C 5.182513 5.790611 6.990113 5.292946 4.101858 28 C 7.329470 7.762112 9.367881 7.628172 5.958462 29 C 6.539927 7.059248 8.253764 6.554743 5.483567 30 C 7.503859 7.955967 9.365204 7.626023 6.284214 31 C 8.875242 9.282509 10.661058 8.923817 7.692957 32 H 1.090878 2.809426 2.625089 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714766 1.085744 2.893507 4.194698 3.000951 35 H 2.150346 4.149350 3.528128 1.086882 2.712024 36 H 2.164070 4.222769 2.686963 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747831 3.732117 39 H 3.706557 3.898860 2.123256 3.543491 4.880035 40 H 5.157411 5.039520 3.415613 5.663728 6.461513 41 H 5.580452 5.721832 3.413911 5.319528 6.971026 42 H 4.941636 2.860260 3.751091 6.231013 5.505671 43 H 4.934560 5.319885 7.125692 5.813688 3.485923 44 H 6.436923 4.441727 4.784910 7.210850 7.007912 45 H 6.334630 6.780277 8.538394 6.894966 4.845078 46 H 4.522986 5.212778 6.146637 4.512174 3.689293 47 H 8.269176 8.652920 10.348886 8.608953 6.854174 48 H 6.998265 7.509624 8.502989 6.866322 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402222 4.188450 6.811787 4.132508 4.810833 22 C 6.622631 7.216201 1.368392 7.975533 8.487754 23 C 2.358199 2.380525 8.590341 1.383466 1.382244 24 C 7.874285 7.707616 1.466548 9.219145 9.076529 25 C 4.522268 4.151362 7.325865 5.119919 4.784047 26 C 9.083246 9.060682 2.503737 10.444409 10.427693 27 C 8.064140 7.477998 2.472177 9.355011 8.845354 28 C 10.270695 10.044787 3.769000 11.622406 11.422489 29 C 9.377965 8.637878 3.748474 10.650245 9.992453 30 C 10.408273 9.860951 4.259104 11.721402 11.230586 31 C 11.749453 11.073401 5.686460 13.046641 12.431123 32 H 2.760818 3.816947 4.306999 3.974932 4.781506 33 H 4.116698 4.454790 3.602458 5.440109 5.705746 34 H 2.947729 4.203393 4.621967 4.235533 5.205818 35 H 4.576347 3.790138 4.033837 5.595145 4.953745 36 H 3.408787 2.926056 5.315651 4.184060 3.783259 37 H 4.576542 4.561196 4.306010 5.529213 5.512099 38 H 3.955202 2.860589 4.879355 5.003834 4.168828 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146752 3.858635 8.628150 1.078836 3.401843 41 H 3.827763 2.159721 8.836373 3.390154 1.079580 42 H 3.338377 4.694741 7.039695 4.004232 5.209390 43 H 7.534218 8.247874 2.209275 8.878385 9.507500 44 H 5.391280 4.667079 8.066023 5.860529 5.182444 45 H 9.207990 9.454522 2.733926 10.574682 10.798333 46 H 7.300192 6.520108 2.654665 8.544049 7.873878 47 H 11.200692 11.071989 4.642849 12.562480 12.449443 48 H 9.714050 8.717969 4.613319 10.928735 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763768 8.794370 0.000000 24 C 7.858195 2.533826 9.730167 0.000000 25 C 2.084631 7.647182 5.213020 8.084690 0.000000 26 C 8.895694 3.025001 11.030071 1.398391 9.195960 27 C 8.066059 3.762967 9.672803 1.398286 7.950495 28 C 9.966168 4.404187 12.122373 2.416914 10.061402 29 C 9.230786 4.943139 10.896716 2.417045 8.932907 30 C 10.122778 5.206366 12.067115 2.792794 9.945888 31 C 11.372041 6.610483 13.330346 4.220170 11.050808 32 H 4.770405 4.224608 4.818665 5.677303 5.910395 33 H 3.242545 3.771765 6.090678 4.619522 3.878425 34 H 2.644510 4.386043 5.191177 5.900059 4.125571 35 H 6.310431 4.835702 5.722502 4.811634 6.487977 36 H 5.977270 5.788442 4.312078 6.337266 6.423218 37 H 6.866092 4.695512 5.916394 5.335339 7.509513 38 H 3.744341 5.583952 5.055362 5.570199 3.224900 39 H 4.676459 7.180690 3.364805 7.310548 4.233849 40 H 4.580511 8.491039 2.155721 9.946750 5.813568 41 H 5.645362 9.351514 2.135856 9.737067 5.297896 42 H 1.077179 6.805466 4.890368 8.200893 3.141137 43 H 7.495838 1.076215 9.760844 2.939876 8.430391 44 H 3.125130 8.496512 5.740715 8.695972 1.076922 45 H 9.011413 2.729075 11.279737 2.155586 9.531867 46 H 7.465881 4.019537 8.764755 2.137951 7.245554 47 H 10.812138 5.065278 13.112438 3.397100 10.965721 48 H 9.583963 5.880747 11.042278 3.397311 9.067777 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111779 8.060189 7.485676 8.364497 33 H 5.684647 4.935845 6.782459 6.166402 6.994906 34 H 6.905688 6.393450 8.135116 7.703958 8.492318 35 H 6.155312 4.567265 7.079535 5.745962 6.908930 36 H 7.641652 6.262156 8.679879 7.488444 8.617481 37 H 6.510025 5.477940 7.585310 6.716383 7.679765 38 H 6.878421 5.241766 7.733336 6.315581 7.492522 39 H 8.692007 6.902666 9.568024 7.970177 9.251657 40 H 11.115092 10.188877 12.341803 11.511527 12.528664 41 H 11.112968 9.373985 12.033267 10.441318 11.732308 42 H 9.172707 8.566279 10.323533 9.787206 10.608049 43 H 2.918229 4.306193 4.251121 5.305740 5.287652 44 H 9.810042 8.420355 10.573008 9.292808 10.339614 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310404 3.326629 0.000000 34 H 9.860026 2.569548 1.773748 0.000000 35 H 8.144492 3.051610 4.221809 4.677292 0.000000 36 H 9.885686 2.507716 4.711255 4.520811 1.771418 37 H 8.978001 2.481677 4.887657 4.824466 1.768631 38 H 8.661110 4.021567 2.530847 3.477145 3.441560 39 H 10.395786 4.260709 4.486808 4.652142 3.443779 40 H 13.880471 4.514212 6.118361 4.702371 6.481135 41 H 12.868366 5.748871 6.554735 6.208339 5.498379 42 H 11.904172 4.686798 3.636815 2.543240 6.701913 43 H 6.621749 5.159314 4.589508 5.146976 5.893663 44 H 11.355649 6.844792 4.764703 5.173443 7.097978 45 H 4.571688 6.838858 5.867991 6.893400 6.637274 46 H 4.588434 5.533688 4.471858 5.918483 3.687652 47 H 2.665327 8.940389 7.657949 8.959197 8.104043 48 H 2.666965 8.006617 6.669997 8.255183 5.947836 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588934 2.400732 0.000000 40 H 5.012725 6.203718 5.973797 4.938234 0.000000 41 H 4.425030 6.191362 4.726526 2.496964 4.284237 42 H 6.213070 6.990963 4.555224 5.339203 4.216698 43 H 6.831244 5.669366 6.558949 8.232595 9.327573 44 H 7.099283 8.264028 3.743434 4.593965 6.582515 45 H 7.975077 6.751380 7.385593 9.197416 11.158004 46 H 5.407594 4.834092 4.361601 5.890333 9.428248 47 H 9.673620 8.510775 8.750574 10.620950 13.245275 48 H 7.710653 7.101374 6.423441 7.945962 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129730 0.000000 43 H 10.390223 7.451950 0.000000 44 H 5.497805 4.153381 9.283165 0.000000 45 H 11.556147 9.167807 2.260229 10.223830 0.000000 46 H 8.356574 8.027151 4.769049 7.688006 4.279918 47 H 13.081593 11.124387 4.703255 11.485174 2.451355 48 H 10.378814 10.227707 6.322890 9.316610 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470060013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2071740757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1297 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3335 2779. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000003437 -0.000002043 2 9 0.000000215 -0.000003817 -0.000001261 3 9 0.000000270 -0.000000421 -0.000001641 4 8 -0.000000164 0.000001505 0.000000539 5 7 -0.000001010 -0.000001988 0.000002863 6 7 0.000000184 0.000000199 -0.000001236 7 7 -0.000001008 -0.000000235 0.000003926 8 7 -0.000001595 -0.000002610 0.000004831 9 7 -0.000000298 0.000005630 0.000001813 10 6 0.000000063 -0.000000364 -0.000000064 11 6 0.000000544 -0.000000737 -0.000002150 12 6 -0.000000387 -0.000002095 0.000001183 13 6 0.000000115 -0.000000439 -0.000000525 14 6 0.000000920 0.000001122 -0.000003411 15 6 0.000000373 -0.000001063 -0.000001953 16 6 0.000000317 -0.000002015 -0.000001317 17 6 0.000000123 0.000001346 -0.000000367 18 6 0.000000430 -0.000000532 -0.000000967 19 6 0.000000068 -0.000002179 -0.000001635 20 6 0.000000232 0.000001353 -0.000000730 21 6 -0.000000803 -0.000003163 0.000003487 22 6 0.000000202 -0.000002575 -0.000001403 23 6 0.000000531 -0.000000421 -0.000000985 24 6 0.000000094 0.000000732 -0.000000524 25 6 -0.000001100 -0.000000677 0.000005212 26 6 0.000000109 0.000000115 -0.000000397 27 6 0.000000085 0.000002656 0.000000167 28 6 -0.000000007 0.000001368 0.000000111 29 6 0.000000067 0.000003985 0.000000624 30 6 -0.000000085 0.000003277 0.000000776 31 6 -0.000000093 0.000004655 0.000001230 32 1 0.000000689 -0.000002047 -0.000002781 33 1 -0.000000507 -0.000001723 0.000001709 34 1 -0.000000269 -0.000003402 0.000000599 35 1 0.000000788 0.000002336 -0.000002796 36 1 0.000000977 0.000001346 -0.000003716 37 1 0.000001265 0.000000740 -0.000004837 38 1 -0.000000372 0.000001517 0.000001893 39 1 0.000000074 0.000002663 0.000000042 40 1 0.000000416 -0.000003514 -0.000001894 41 1 0.000000237 0.000002682 -0.000000530 42 1 -0.000000915 -0.000004719 0.000002818 43 1 0.000000202 -0.000003518 -0.000001385 44 1 -0.000001624 0.000000357 0.000006251 45 1 0.000000162 -0.000001409 -0.000000759 46 1 0.000000103 0.000003210 -0.000000045 47 1 -0.000000044 0.000000822 0.000000258 48 1 -0.000000066 0.000005483 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000039 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 5.23D-11 DEPred=-9.87D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.59873175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01574 D11 1.05765 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00002 -0.00002 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 -0.00000 0.00000 -0.00002 -0.00002 -3.03719 D90 0.10463 -0.00000 0.00000 -0.00002 -0.00002 0.10460 D91 0.10999 -0.00000 0.00000 -0.00003 -0.00003 0.10997 D92 -3.03140 -0.00000 0.00000 -0.00003 -0.00003 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.246901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589710 2.604819 2 9 0 -3.553217 -0.922598 1.742779 3 9 0 -6.929464 -0.949150 -1.488831 4 8 0 -0.781924 0.296190 -1.225481 5 7 0 -2.162978 1.985910 0.796611 6 7 0 1.557653 -1.052112 0.242964 7 7 0 -1.952322 2.722409 -0.314868 8 7 0 -3.770031 3.465076 0.788677 9 7 0 8.637573 0.813663 -1.740357 10 6 0 -1.499931 -0.193384 -0.121934 11 6 0 -0.867506 -1.557383 0.270765 12 6 0 -1.362020 0.809636 1.042971 13 6 0 -2.968106 -0.399161 -0.485151 14 6 0 -0.773073 -2.484132 -0.937956 15 6 0 0.486266 -1.378401 0.890780 16 6 0 -3.928671 -0.756616 0.453160 17 6 0 -3.409640 -0.235966 -1.795242 18 6 0 2.649083 -0.943725 1.072459 19 6 0 -5.261912 -0.947345 0.151700 20 6 0 -4.738697 -0.418088 -2.151159 21 6 0 -3.256430 2.432401 1.429542 22 6 0 2.388547 -1.197877 2.391559 23 6 0 -5.642522 -0.770705 -1.166598 24 6 0 3.943397 -0.573155 0.490917 25 6 0 -2.940980 3.596735 -0.270606 26 6 0 5.117474 -0.564189 1.250496 27 6 0 4.009621 -0.218123 -0.859923 28 6 0 6.324770 -0.207209 0.682292 29 6 0 5.212701 0.139659 -1.438558 30 6 0 6.379307 0.147849 -0.669342 31 6 0 7.625309 0.515401 -1.260770 32 1 0 -1.527373 -1.994833 1.021250 33 1 0 -0.315940 1.101872 1.117549 34 1 0 -1.683441 0.381060 1.987349 35 1 0 -0.090131 -2.060861 -1.669902 36 1 0 -1.751059 -2.613697 -1.398586 37 1 0 -0.399883 -3.460432 -0.633896 38 1 0 -1.005499 1.237564 -1.313757 39 1 0 -2.679803 0.034339 -2.543592 40 1 0 -5.973247 -1.219448 0.915801 41 1 0 -5.075228 -0.290668 -3.169002 42 1 0 -3.627224 1.983654 2.335882 43 1 0 3.062514 -1.175370 3.230307 44 1 0 -3.059332 4.354103 -1.027010 45 1 0 5.093024 -0.845591 2.293884 46 1 0 3.100969 -0.226729 -1.443285 47 1 0 7.228194 -0.204200 1.274668 48 1 0 5.256852 0.414152 -2.482597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531191 4.239820 6.277936 0.000000 5 N 4.945537 3.359675 6.046257 2.975117 0.000000 6 N 2.557851 5.327965 8.662613 3.073739 4.835204 7 N 5.860515 4.481389 6.295274 2.843516 1.349886 8 N 7.010914 4.495442 5.886803 4.798693 2.184174 9 N 9.332349 12.796960 15.668548 9.447740 11.156265 10 C 3.792622 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549313 2.879533 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824838 14 C 3.953269 4.165805 6.368735 2.795164 4.992178 15 C 1.744968 4.153442 7.799991 2.981798 4.283217 16 C 5.204053 1.353378 3.579548 3.718636 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238453 9.915079 4.311580 5.640460 19 C 6.511875 2.334905 2.339247 4.849052 4.315472 20 C 7.345989 4.101542 2.349503 4.125910 4.593789 21 C 5.787709 3.382634 5.782990 4.211379 1.339997 22 C 1.711771 5.983414 10.096762 5.036576 5.778991 23 C 7.455132 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608449 11.058024 5.102004 6.627977 25 C 6.977603 4.985271 6.169048 4.057944 2.083026 26 C 4.699343 8.692047 12.360454 6.455510 7.727483 27 C 4.960116 8.029126 10.981508 4.832914 6.760388 28 C 6.069808 9.960474 13.451355 7.375507 8.767251 29 C 6.275437 9.385660 12.190989 6.000453 7.924977 30 C 6.751812 10.277121 13.379027 7.184325 8.859916 31 C 8.175441 11.663987 14.630050 8.410165 10.109687 32 H 2.791836 2.402985 6.047855 3.294280 4.037421 33 H 3.250079 3.869024 7.398554 2.521121 2.072697 34 H 3.180968 2.292466 6.432266 3.337995 2.055081 35 H 4.379224 4.993496 6.931462 2.496353 5.172692 36 H 4.822957 3.996970 5.440105 3.071911 5.113214 37 H 3.908829 4.693900 7.047899 3.822060 5.900636 38 H 5.136272 4.527646 6.317098 0.971578 2.520602 39 H 6.388341 4.477896 4.487694 2.325495 3.902909 40 H 6.928413 2.574598 2.601859 5.816535 4.980630 41 H 8.294219 5.180873 2.587424 4.749120 5.421264 42 H 5.646092 2.967077 5.842479 4.860717 2.124471 43 H 2.444568 6.785612 11.052650 6.066238 6.574370 44 H 7.932409 5.979902 6.581466 4.657535 3.120478 45 H 4.431103 8.664129 12.603963 6.942953 7.931506 46 H 4.882446 7.410359 10.056518 3.923995 6.133681 47 H 6.770410 10.815455 14.444071 8.406137 9.655011 48 H 7.094788 9.861948 12.302539 6.169366 8.263020 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006212 2.252428 0.000000 9 N 7.585508 10.854547 12.937335 0.000000 10 C 3.196777 2.956979 4.400784 10.315154 0.000000 11 C 2.477391 4.453809 5.823915 10.000649 1.553921 12 C 3.553957 2.418860 3.593681 10.379729 1.543397 13 C 4.630225 3.287098 4.147053 11.736194 1.526371 14 C 2.979520 5.374657 6.881576 10.003977 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524843 16 C 5.498295 4.074241 4.237974 12.852539 2.558660 17 C 5.430872 3.614867 4.528160 12.092976 2.539441 18 C 1.375147 6.044679 7.792502 6.845608 4.382226 19 C 6.820981 4.963685 4.701161 14.137776 3.846536 20 C 6.765932 4.582421 4.965875 13.439143 3.828558 21 C 6.060131 2.197218 1.319437 12.415146 3.519532 22 C 2.308266 6.444884 7.889261 7.756890 4.737817 23 C 7.342246 5.152171 5.027043 14.379170 4.311112 24 C 2.445947 6.802171 8.711656 5.379324 5.490868 25 C 6.489471 1.320549 1.351569 11.998689 4.057552 26 C 3.731691 7.951988 9.769135 4.820246 6.768391 27 C 2.814968 6.669976 8.763950 4.822622 5.558813 28 C 4.861304 8.836698 10.742532 3.501494 7.865933 29 C 4.196094 7.698755 9.834045 3.503585 6.848638 30 C 5.051787 8.727546 10.776775 2.586531 7.905598 31 C 6.444747 9.874038 11.947995 1.159155 9.223304 32 H 3.318409 4.921195 5.907132 10.901387 2.133739 33 H 2.985783 2.712140 4.198051 9.402983 2.148451 34 H 3.949881 3.294604 3.911755 10.982089 2.193796 35 H 2.718791 5.308818 7.079707 9.189160 2.805568 36 H 4.010089 5.448760 6.768446 10.944737 2.747876 37 H 3.225032 6.382740 7.832259 10.058218 3.485085 38 H 3.773029 2.024603 4.126097 9.661807 1.926789 39 H 5.186646 3.566813 4.905361 11.372577 2.703402 40 H 7.562748 5.763733 5.178328 14.988821 4.705343 41 H 7.497761 5.193963 5.610024 13.831178 4.698599 42 H 6.362321 3.221417 2.146823 12.977282 3.912254 43 H 3.347241 7.273894 8.612722 7.729491 5.746105 44 H 7.221949 2.096436 2.142938 12.241779 4.891884 45 H 4.092404 8.317037 9.970017 5.620680 7.051851 46 H 2.430333 5.958732 8.113058 5.641334 4.786999 47 H 5.825668 9.765938 11.604342 3.480340 8.839162 48 H 4.823141 7.873963 10.074423 3.484222 7.183032 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868054 18 C 3.658645 4.377681 5.854529 4.257438 2.213533 19 C 4.438145 4.369269 2.442874 4.868135 5.811506 20 C 4.706361 4.807466 2.431242 4.633203 6.121751 21 C 4.792504 2.524201 3.430295 5.995365 5.368449 22 C 3.902421 4.462684 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167169 6.493392 24 C 4.915482 5.510383 6.982253 5.285698 3.572124 25 C 5.581874 3.462156 4.001744 6.490156 6.151976 26 C 6.145429 6.626787 8.271415 6.570697 4.715976 27 C 5.182513 5.790667 6.990129 5.292925 4.101858 28 C 7.329471 7.762139 9.367886 7.628169 5.958463 29 C 6.539927 7.059306 8.253781 6.554721 5.483567 30 C 7.503860 7.956012 9.365216 7.626010 6.284215 31 C 8.875243 9.282558 10.661071 8.923802 7.692957 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714770 1.085744 2.893504 4.194700 3.000966 35 H 2.150346 4.149354 3.528118 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421652 2.686500 3.747835 3.732107 39 H 3.706562 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039521 3.415613 5.663713 6.461517 41 H 5.580456 5.721827 3.413911 5.319529 6.971026 42 H 4.941629 2.860260 3.751063 6.230995 5.505682 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436924 4.441727 4.784920 7.210851 7.007909 45 H 6.334633 6.780276 8.538392 6.894977 4.845080 46 H 4.522986 5.212849 6.146659 4.512142 3.689293 47 H 8.269177 8.652938 10.348889 8.608953 6.854175 48 H 6.998265 7.509694 8.503011 6.866292 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740382 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402214 4.188422 6.811814 4.132496 4.810803 22 C 6.622638 7.216199 1.368392 7.975541 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874296 7.707618 1.466548 9.219155 9.076529 25 C 4.522283 4.151356 7.325873 5.119935 4.784044 26 C 9.083254 9.060680 2.503737 10.444416 10.427690 27 C 8.064158 7.478006 2.472178 9.355024 8.845358 28 C 10.270705 10.044786 3.769000 11.622415 11.422487 29 C 9.377984 8.637886 3.748474 10.650259 9.992458 30 C 10.408289 9.860956 4.259105 11.721414 11.230587 31 C 11.749470 11.073406 5.686461 13.046654 12.431125 32 H 2.760821 3.816958 4.306999 3.974938 4.781517 33 H 4.116699 4.454788 3.602480 5.440110 5.705744 34 H 2.947727 4.203389 4.621996 4.235531 5.205812 35 H 4.576334 3.790130 4.033836 5.595129 4.953734 36 H 3.408769 2.926061 5.315649 4.184042 3.783259 37 H 4.576533 4.561200 4.306002 5.529204 5.512101 38 H 3.955210 2.860596 4.879347 5.003843 4.168836 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338351 4.694703 7.039731 4.004199 5.209345 43 H 7.534226 8.247872 2.209275 8.878394 9.507500 44 H 5.391299 4.667080 8.066025 5.860553 5.182450 45 H 9.207994 9.454516 2.733927 10.574687 10.798329 46 H 7.300213 6.520121 2.654666 8.544065 7.873885 47 H 11.200700 11.071986 4.642849 12.562487 12.449440 48 H 9.714072 8.717981 4.613319 10.928751 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780129 0.000000 23 C 4.763745 8.794374 0.000000 24 C 7.858237 2.533826 9.730171 0.000000 25 C 2.084631 7.647175 5.213029 8.084711 0.000000 26 C 8.895722 3.025001 11.030073 1.398391 9.195963 27 C 8.066128 3.762969 9.672811 1.398285 7.950553 28 C 9.966208 4.404188 12.122376 2.416914 10.061418 29 C 9.230863 4.943141 10.896724 2.417045 8.932973 30 C 10.122841 5.206367 12.067120 2.792795 9.945932 31 C 11.372111 6.610485 13.330352 4.220170 11.050860 32 H 4.770402 4.224608 4.818674 5.677301 5.910399 33 H 3.242549 3.771763 6.090677 4.619560 3.878422 34 H 2.644512 4.386059 5.191172 5.900097 4.125571 35 H 6.310420 4.835706 5.722487 4.811628 6.487971 36 H 5.977253 5.788444 4.312067 6.337261 6.423218 37 H 6.866084 4.695516 5.916390 5.335322 7.509512 38 H 3.744330 5.583931 5.055371 5.570200 3.224894 39 H 4.676429 7.180685 3.364805 7.310545 4.233833 40 H 4.580505 8.491049 2.155722 9.946761 5.813589 41 H 5.645328 9.351513 2.135856 9.737064 5.297888 42 H 1.077179 6.805493 4.890325 8.200944 3.141137 43 H 7.495853 1.076215 9.760849 2.939877 8.430381 44 H 3.125130 8.496498 5.740733 8.695987 1.076922 45 H 9.011420 2.729074 11.279738 2.155586 9.531846 46 H 7.465964 4.019540 8.764765 2.137951 7.245633 47 H 10.812169 5.065277 13.112439 3.397100 10.965724 48 H 9.584056 5.880749 11.042287 3.397311 9.067866 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111777 8.060189 7.485674 8.364495 33 H 5.684666 4.935915 6.782490 6.166474 6.994961 34 H 6.905715 6.393508 8.135151 7.704018 8.492368 35 H 6.155315 4.567244 7.079534 5.745941 6.908918 36 H 7.641654 6.262138 8.679876 7.488426 8.617470 37 H 6.510022 5.477900 7.585299 6.716341 7.679737 38 H 6.878409 5.241796 7.733332 6.315614 7.492538 39 H 8.692000 6.902671 9.568019 7.970182 9.251658 40 H 11.115101 10.188891 12.341813 11.511542 12.528678 41 H 11.112963 9.373985 12.033261 10.441317 11.732305 42 H 9.172748 8.566352 10.323586 9.787287 10.608120 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810035 8.420408 10.573015 9.292871 10.339653 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310463 3.326623 0.000000 34 H 9.860079 2.569547 1.773748 0.000000 35 H 8.144479 3.051610 4.221819 4.677297 0.000000 36 H 9.885673 2.507716 4.711259 4.520808 1.771418 37 H 8.977969 2.481678 4.887660 4.824470 1.768631 38 H 8.661131 4.021567 2.530841 3.477141 3.441562 39 H 10.395787 4.260720 4.486806 4.652137 3.443777 40 H 13.880486 4.514214 6.118361 4.702368 6.481118 41 H 12.868362 5.748884 6.554732 6.208333 5.498370 42 H 11.904250 4.686788 3.636822 2.543241 6.701898 43 H 6.621751 5.159314 4.589502 5.146990 5.893668 44 H 11.355696 6.844798 4.764698 5.173443 7.097974 45 H 4.571688 6.838860 5.867986 6.893411 6.637287 46 H 4.588434 5.533686 4.471948 5.918551 3.687617 47 H 2.665328 8.940389 7.657968 8.959224 8.104047 48 H 2.666965 8.006614 6.670084 8.255252 5.947806 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785410 0.000000 39 H 3.030792 4.588943 2.400736 0.000000 40 H 5.012703 6.203705 5.973806 4.938234 0.000000 41 H 4.425035 6.191367 4.726533 2.496964 4.284237 42 H 6.213042 6.990950 4.555212 5.339166 4.216670 43 H 6.831246 5.669371 6.558926 8.232588 9.327585 44 H 7.099288 8.264029 3.743430 4.593955 6.582544 45 H 7.975087 6.751393 7.385567 9.197406 11.158012 46 H 5.407568 4.834037 4.361652 5.890344 9.428264 47 H 9.673622 8.510771 8.750563 10.620943 13.245284 48 H 7.710627 7.101320 6.423491 7.945972 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129682 0.000000 43 H 10.390221 7.451981 0.000000 44 H 5.497805 4.153381 9.283148 0.000000 45 H 11.556141 9.167830 2.260224 10.223799 0.000000 46 H 8.356577 8.027233 4.769053 7.688083 4.279919 47 H 13.081586 11.124432 4.703253 11.485167 2.451354 48 H 10.378815 10.227800 6.322893 9.316699 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461477137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063157844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000003510 -0.000002113 2 9 0.000000203 -0.000003793 -0.000001424 3 9 0.000000474 -0.000000409 -0.000001524 4 8 -0.000000050 0.000001415 0.000000534 5 7 -0.000000633 -0.000001878 0.000002856 6 7 0.000000454 0.000000228 -0.000001287 7 7 -0.000001072 -0.000000269 0.000003989 8 7 -0.000001144 -0.000002387 0.000005002 9 7 -0.000000187 0.000005704 0.000001746 10 6 0.000000045 -0.000000382 -0.000000363 11 6 0.000000493 -0.000000674 -0.000002084 12 6 -0.000000399 -0.000001908 0.000001294 13 6 0.000000146 -0.000000370 -0.000000624 14 6 0.000000924 0.000000995 -0.000003471 15 6 0.000000442 -0.000001132 -0.000001700 16 6 0.000000201 -0.000002165 -0.000000984 17 6 0.000000139 0.000001300 -0.000000379 18 6 0.000000149 -0.000000589 -0.000001081 19 6 0.000000457 -0.000002137 -0.000001341 20 6 0.000000276 0.000001340 -0.000000675 21 6 -0.000001191 -0.000003324 0.000003462 22 6 0.000000325 -0.000002527 -0.000001501 23 6 0.000000101 -0.000000380 -0.000001510 24 6 0.000000174 0.000000750 -0.000000383 25 6 -0.000001533 -0.000000773 0.000005104 26 6 0.000000096 0.000000054 -0.000000377 27 6 0.000000094 0.000002754 -0.000000040 28 6 -0.000000001 0.000001317 0.000000275 29 6 -0.000000085 0.000003972 0.000000624 30 6 -0.000000032 0.000003318 0.000000651 31 6 -0.000000240 0.000004571 0.000001359 32 1 0.000000605 -0.000002004 -0.000002798 33 1 -0.000000513 -0.000001712 0.000001728 34 1 -0.000000313 -0.000003539 0.000000645 35 1 0.000000828 0.000002383 -0.000002819 36 1 0.000001012 0.000001375 -0.000003657 37 1 0.000001265 0.000000776 -0.000004818 38 1 -0.000000453 0.000001506 0.000001863 39 1 0.000000078 0.000002646 0.000000093 40 1 0.000000305 -0.000003509 -0.000001907 41 1 0.000000233 0.000002667 -0.000000521 42 1 -0.000000883 -0.000004652 0.000002821 43 1 0.000000230 -0.000003495 -0.000001358 44 1 -0.000001555 0.000000334 0.000006222 45 1 0.000000141 -0.000001425 -0.000000817 46 1 0.000000132 0.000003209 0.000000020 47 1 -0.000000026 0.000000827 0.000000234 48 1 -0.000000057 0.000005501 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000039 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.55D-11 DEPred=-1.25D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.20236852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18633 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94664 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 -0.00000 0.00000 0.00001 0.00001 0.10963 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27817 D65 -2.27090 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88051 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17794 D68 2.97345 0.00000 0.00000 0.00002 0.00002 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00003 0.00003 -3.03716 D90 0.10460 0.00000 0.00000 0.00003 0.00003 0.10463 D91 0.10997 0.00000 0.00000 0.00003 0.00003 0.11000 D92 -3.03143 0.00000 0.00000 0.00004 0.00004 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.761191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589754 2.604813 2 9 0 -3.553207 -0.922561 1.742790 3 9 0 -6.929477 -0.949131 -1.488796 4 8 0 -0.781924 0.296157 -1.225507 5 7 0 -2.162947 1.985911 0.796584 6 7 0 1.557645 -1.052123 0.242964 7 7 0 -1.952312 2.722387 -0.314914 8 7 0 -3.769980 3.465099 0.788668 9 7 0 8.637549 0.813741 -1.740326 10 6 0 -1.499927 -0.193398 -0.121950 11 6 0 -0.867512 -1.557399 0.270760 12 6 0 -1.361995 0.809633 1.042945 13 6 0 -2.968106 -0.399166 -0.485153 14 6 0 -0.773084 -2.484158 -0.937953 15 6 0 0.486259 -1.378423 0.890778 16 6 0 -3.928668 -0.756596 0.453172 17 6 0 -3.409647 -0.235991 -1.795243 18 6 0 2.649075 -0.943744 1.072461 19 6 0 -5.261914 -0.947315 0.151724 20 6 0 -4.738709 -0.418105 -2.151149 21 6 0 -3.256376 2.432427 1.429536 22 6 0 2.388540 -1.197914 2.391557 23 6 0 -5.642531 -0.770694 -1.166576 24 6 0 3.943387 -0.573157 0.490924 25 6 0 -2.940958 3.596727 -0.270640 26 6 0 5.117470 -0.564231 1.250494 27 6 0 4.009601 -0.218066 -0.859901 28 6 0 6.324762 -0.207230 0.682296 29 6 0 5.212677 0.139735 -1.438530 30 6 0 6.379290 0.147887 -0.669323 31 6 0 7.625289 0.515462 -1.260744 32 1 0 -1.527385 -1.994838 1.021247 33 1 0 -0.315912 1.101860 1.117508 34 1 0 -1.683410 0.381067 1.987330 35 1 0 -0.090134 -2.060899 -1.669899 36 1 0 -1.751069 -2.613717 -1.398586 37 1 0 -0.399904 -3.460459 -0.633884 38 1 0 -1.005501 1.237529 -1.313798 39 1 0 -2.679812 0.034294 -2.543603 40 1 0 -5.973247 -1.219397 0.915834 41 1 0 -5.075245 -0.290700 -3.168992 42 1 0 -3.627151 1.983702 2.335895 43 1 0 3.062508 -1.175412 3.230306 44 1 0 -3.059320 4.354083 -1.027055 45 1 0 5.093026 -0.845682 2.293869 46 1 0 3.100943 -0.226644 -1.443256 47 1 0 7.228192 -0.204253 1.274664 48 1 0 5.256822 0.414274 -2.482557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945556 3.359663 6.046258 2.975121 0.000000 6 N 2.557852 5.327952 8.662612 3.073736 4.835179 7 N 5.860544 4.481367 6.295253 2.843516 1.349886 8 N 7.010926 4.495431 5.886824 4.798706 2.184174 9 N 9.332348 12.796928 15.668544 9.447719 11.156191 10 C 3.792634 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549332 2.879528 6.363946 2.397085 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824840 14 C 3.953259 4.165819 6.368745 2.795159 4.992179 15 C 1.744967 4.153435 7.799988 2.981806 4.283212 16 C 5.204049 1.353377 3.579548 3.718635 3.279793 17 C 6.195073 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238436 9.915075 4.311585 5.640438 19 C 6.511868 2.334905 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593797 21 C 5.787717 3.382629 5.783016 4.211391 1.339997 22 C 1.711771 5.983400 10.096756 5.036591 5.778989 23 C 7.455126 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608427 11.058020 5.102000 6.627938 25 C 6.977627 4.985250 6.169037 4.057951 2.083026 26 C 4.699344 8.692030 12.360452 6.455517 7.727466 27 C 4.960115 8.029095 10.981502 4.832888 6.760311 28 C 6.069808 9.960452 13.451353 7.375507 8.767219 29 C 6.275435 9.385627 12.190983 6.000424 7.924893 30 C 6.751811 10.277092 13.379023 7.184310 8.859855 31 C 8.175440 11.663956 14.630046 8.410146 10.109618 32 H 2.791834 2.402988 6.047844 3.294279 4.037422 33 H 3.250111 3.869022 7.398555 2.521120 2.072698 34 H 3.180974 2.292463 6.432270 3.337995 2.055081 35 H 4.379214 4.993509 6.931481 2.496351 5.172694 36 H 4.822949 3.996993 5.440119 3.071899 5.113218 37 H 3.908811 4.693913 7.047905 3.822058 5.900636 38 H 5.136303 4.527640 6.317088 0.971578 2.520609 39 H 6.388347 4.477896 4.487694 2.325495 3.902923 40 H 6.928404 2.574599 2.601857 5.816535 4.980623 41 H 8.294217 5.180873 2.587425 4.749119 5.421275 42 H 5.646089 2.967087 5.842528 4.860732 2.124471 43 H 2.444569 6.785596 11.052641 6.066255 6.574370 44 H 7.932436 5.979878 6.581444 4.657540 3.120478 45 H 4.431104 8.664118 12.603961 6.942971 7.931515 46 H 4.882443 7.410324 10.056510 3.923951 6.133581 47 H 6.770411 10.815437 14.444070 8.406142 9.654992 48 H 7.094786 9.861911 12.302533 6.169325 8.262916 6 7 8 9 10 6 N 0.000000 7 N 5.184396 0.000000 8 N 7.006189 2.252428 0.000000 9 N 7.585508 10.854487 12.937244 0.000000 10 C 3.196767 2.956973 4.400792 10.315129 0.000000 11 C 2.477391 4.453805 5.823919 10.000648 1.553920 12 C 3.553928 2.418860 3.593682 10.379668 1.543397 13 C 4.630219 3.287083 4.147067 11.736176 1.526371 14 C 2.979528 5.374651 6.881589 10.003996 2.538059 15 C 1.293832 4.921074 6.448698 8.841482 2.524844 16 C 5.498287 4.074219 4.237977 12.852517 2.558660 17 C 5.430871 3.614858 4.528190 12.092968 2.539440 18 C 1.375147 6.044674 7.792477 6.845608 4.382220 19 C 6.820975 4.963661 4.701167 14.137759 3.846535 20 C 6.765932 4.582408 4.965908 13.439140 3.828558 21 C 6.060102 2.197217 1.319437 12.415056 3.519542 22 C 2.308266 6.444901 7.889253 7.756889 4.737821 23 C 7.342244 5.152151 5.027064 14.379162 4.311112 24 C 2.445947 6.802151 8.711612 5.379323 5.490855 25 C 6.489456 1.320549 1.351569 11.998617 4.057552 26 C 3.731689 7.951992 9.769111 4.820246 6.768386 27 C 2.814969 6.669909 8.763867 4.822621 5.558783 28 C 4.861302 8.836687 10.742492 3.501494 7.865924 29 C 4.196094 7.698680 9.833951 3.503585 6.848607 30 C 5.051786 8.727500 10.776702 2.586531 7.905577 31 C 6.444746 9.873984 11.947912 1.159155 9.223280 32 H 3.318411 4.921189 5.907134 10.901389 2.133738 33 H 2.985747 2.712148 4.198049 9.402909 2.148450 34 H 3.949846 3.294604 3.911754 10.982022 2.193796 35 H 2.718797 5.308815 7.079722 9.189177 2.805570 36 H 4.010094 5.448748 6.768463 10.944754 2.747875 37 H 3.225050 6.382735 7.832268 10.058259 3.485085 38 H 3.773028 2.024605 4.126109 9.661777 1.926788 39 H 5.186647 3.566813 4.905397 11.372575 2.703401 40 H 7.562742 5.763707 5.178326 14.988802 4.705344 41 H 7.497762 5.193955 5.610064 13.831181 4.698599 42 H 6.362288 3.221417 2.146823 12.977182 3.912269 43 H 3.347241 7.273915 8.612713 7.729489 5.746110 44 H 7.221938 2.096436 2.142938 12.241712 4.891882 45 H 4.092401 8.317070 9.970022 5.620681 7.051857 46 H 2.430334 5.958635 8.112955 5.641334 4.786957 47 H 5.825667 9.765943 11.604315 3.480340 8.839158 48 H 4.823142 7.873860 10.074304 3.484221 7.182992 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480494 0.000000 16 C 3.169422 3.064101 1.389564 3.857125 4.479928 17 C 3.532271 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377658 5.854523 4.257442 2.213532 19 C 4.438145 4.369268 2.442874 4.868149 5.811501 20 C 4.706357 4.807470 2.431242 4.633206 6.121750 21 C 4.792509 2.524201 3.430314 5.995378 5.368441 22 C 3.902421 4.462680 6.132464 4.768221 2.429731 23 C 5.048331 5.069753 2.784766 5.167179 6.493390 24 C 4.915481 5.510346 6.982244 5.285708 3.572124 25 C 5.581874 3.462156 4.001739 6.490158 6.151978 26 C 6.145427 6.626767 8.271412 6.570696 4.715974 27 C 5.182513 5.790599 6.990109 5.292951 4.101858 28 C 7.329470 7.762108 9.367880 7.628173 5.958462 29 C 6.539927 7.059235 8.253760 6.554748 5.483567 30 C 7.503859 7.955958 9.365201 7.626026 6.284214 31 C 8.875242 9.282499 10.661055 8.923820 7.692957 32 H 1.090878 2.809427 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714766 1.085744 2.893507 4.194698 3.000949 35 H 2.150346 4.149350 3.528130 1.086882 2.712024 36 H 2.164070 4.222769 2.686964 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747830 3.732119 39 H 3.706556 3.898861 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663730 6.461512 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941638 2.860260 3.751095 6.231016 5.505669 43 H 4.934560 5.319885 7.125693 5.813688 3.485923 44 H 6.436923 4.441727 4.784909 7.210850 7.007913 45 H 6.334629 6.780279 8.538395 6.894964 4.845078 46 H 4.522986 5.212762 6.146632 4.512182 3.689293 47 H 8.269175 8.652917 10.348886 8.608952 6.854174 48 H 6.998265 7.509608 8.502984 6.866329 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402224 4.188454 6.811782 4.132511 4.810837 22 C 6.622630 7.216202 1.368392 7.975531 8.487754 23 C 2.358200 2.380525 8.590341 1.383466 1.382244 24 C 7.874282 7.707616 1.466548 9.219144 9.076529 25 C 4.522267 4.151362 7.325863 5.119917 4.784047 26 C 9.083245 9.060683 2.503737 10.444408 10.427693 27 C 8.064136 7.477996 2.472177 9.355008 8.845353 28 C 10.270693 10.044787 3.768999 11.622405 11.422490 29 C 9.377960 8.637875 3.748474 10.650241 9.992452 30 C 10.408270 9.860950 4.259104 11.721399 11.230586 31 C 11.749449 11.073399 5.686460 13.046638 12.431122 32 H 2.760817 3.816945 4.306999 3.974931 4.781505 33 H 4.116698 4.454790 3.602454 5.440109 5.705747 34 H 2.947729 4.203394 4.621962 4.235533 5.205818 35 H 4.576350 3.790141 4.033837 5.595148 4.953748 36 H 3.408790 2.926056 5.315651 4.184063 3.783260 37 H 4.576543 4.561196 4.306012 5.529214 5.512099 38 H 3.955202 2.860588 4.879356 5.003833 4.168827 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858635 8.628149 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338382 4.694747 7.039689 4.004237 5.209396 43 H 7.534217 8.247875 2.209275 8.878383 9.507500 44 H 5.391278 4.667078 8.066022 5.860526 5.182443 45 H 9.207990 9.454523 2.733926 10.574682 10.798334 46 H 7.300186 6.520105 2.654665 8.544045 7.873876 47 H 11.200690 11.071990 4.642849 12.562479 12.449444 48 H 9.714045 8.717966 4.613319 10.928731 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780113 0.000000 23 C 4.763771 8.794369 0.000000 24 C 7.858187 2.533826 9.730167 0.000000 25 C 2.084631 7.647184 5.213019 8.084684 0.000000 26 C 8.895690 3.025002 11.030071 1.398391 9.195960 27 C 8.066043 3.762967 9.672802 1.398286 7.950481 28 C 9.966161 4.404188 12.122373 2.416914 10.061399 29 C 9.230769 4.943139 10.896714 2.417045 8.932890 30 C 10.122765 5.206366 12.067113 2.792794 9.945877 31 C 11.372026 6.610483 13.330345 4.220170 11.050795 32 H 4.770407 4.224608 4.818664 5.677303 5.910394 33 H 3.242545 3.771766 6.090678 4.619515 3.878426 34 H 2.644510 4.386041 5.191177 5.900052 4.125571 35 H 6.310433 4.835701 5.722505 4.811635 6.487978 36 H 5.977273 5.788441 4.312081 6.337268 6.423217 37 H 6.866094 4.695512 5.916395 5.335343 7.509513 38 H 3.744343 5.583956 5.055361 5.570198 3.224901 39 H 4.676463 7.180692 3.364805 7.310548 4.233850 40 H 4.580512 8.491037 2.155721 9.946748 5.813566 41 H 5.645367 9.351515 2.135856 9.737067 5.297897 42 H 1.077179 6.805462 4.890374 8.200883 3.141137 43 H 7.495836 1.076215 9.760843 2.939876 8.430394 44 H 3.125130 8.496515 5.740713 8.695968 1.076922 45 H 9.011414 2.729076 11.279738 2.155586 9.531873 46 H 7.465862 4.019536 8.764752 2.137951 7.245534 47 H 10.812133 5.065278 13.112438 3.397099 10.965720 48 H 9.583942 5.880746 11.042275 3.397311 9.067755 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111780 8.060189 7.485676 8.364497 33 H 5.684644 4.935830 6.782454 6.166386 6.994895 34 H 6.905684 6.393439 8.135111 7.703945 8.492308 35 H 6.155311 4.567270 7.079534 5.745967 6.908932 36 H 7.641652 6.262159 8.679879 7.488448 8.617483 37 H 6.510026 5.477950 7.585313 6.716393 7.679772 38 H 6.878423 5.241758 7.733336 6.315572 7.492517 39 H 8.692008 6.902665 9.568026 7.970175 9.251657 40 H 11.115090 10.188873 12.341801 11.511523 12.528661 41 H 11.112970 9.373985 12.033268 10.441318 11.732309 42 H 9.172701 8.566264 10.323524 9.787189 10.608035 43 H 2.918230 4.306192 4.251122 5.305740 5.287652 44 H 9.810042 8.420340 10.573006 9.292792 10.339604 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310392 3.326630 0.000000 34 H 9.860016 2.569549 1.773748 0.000000 35 H 8.144495 3.051610 4.221807 4.677291 0.000000 36 H 9.885689 2.507716 4.711254 4.520812 1.771418 37 H 8.978008 2.481677 4.887656 4.824466 1.768631 38 H 8.661104 4.021567 2.530848 3.477145 3.441559 39 H 10.395785 4.260707 4.486809 4.652142 3.443780 40 H 13.880468 4.514211 6.118361 4.702371 6.481138 41 H 12.868366 5.748869 6.554735 6.208339 5.498382 42 H 11.904156 4.686800 3.636814 2.543240 6.701916 43 H 6.621749 5.159313 4.589510 5.146975 5.893662 44 H 11.355637 6.844791 4.764703 5.173443 7.097979 45 H 4.571688 6.838858 5.867994 6.893400 6.637271 46 H 4.588434 5.533689 4.471838 5.918468 3.687660 47 H 2.665327 8.940389 7.657946 8.959193 8.104042 48 H 2.666965 8.006618 6.669978 8.255169 5.947843 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923666 4.785408 0.000000 39 H 3.030774 4.588933 2.400731 0.000000 40 H 5.012729 6.203719 5.973796 4.938234 0.000000 41 H 4.425030 6.191361 4.726525 2.496964 4.284237 42 H 6.213075 6.990966 4.555226 5.339208 4.216703 43 H 6.831243 5.669365 6.558953 8.232597 9.327571 44 H 7.099282 8.264028 3.743435 4.593966 6.582512 45 H 7.975075 6.751376 7.385599 9.197419 11.158004 46 H 5.407600 4.834106 4.361588 5.890330 9.428244 47 H 9.673620 8.510775 8.750576 10.620952 13.245273 48 H 7.710658 7.101387 6.423429 7.945959 11.846197 41 42 43 44 45 41 H 0.000000 42 H 6.129736 0.000000 43 H 10.390224 7.451946 0.000000 44 H 5.497805 4.153381 9.283169 0.000000 45 H 11.556149 9.167806 2.260231 10.223837 0.000000 46 H 8.356573 8.027133 4.769048 7.687986 4.279918 47 H 13.081594 11.124380 4.703256 11.485175 2.451355 48 H 10.378814 10.227686 6.322889 9.316587 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2471443272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073124032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2200 2049. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003412 -0.000002011 2 9 0.000000210 -0.000003823 -0.000001275 3 9 0.000000270 -0.000000420 -0.000001649 4 8 -0.000000144 0.000001536 0.000000536 5 7 -0.000001066 -0.000002038 0.000002908 6 7 0.000000160 0.000000216 -0.000001208 7 7 -0.000000970 -0.000000261 0.000003910 8 7 -0.000001610 -0.000002689 0.000004803 9 7 -0.000000314 0.000005623 0.000001823 10 6 0.000000050 -0.000000369 -0.000000016 11 6 0.000000554 -0.000000749 -0.000002150 12 6 -0.000000382 -0.000002109 0.000001169 13 6 0.000000097 -0.000000449 -0.000000469 14 6 0.000000920 0.000001130 -0.000003418 15 6 0.000000444 -0.000001049 -0.000001978 16 6 0.000000251 -0.000001994 -0.000001352 17 6 0.000000136 0.000001348 -0.000000362 18 6 0.000000390 -0.000000526 -0.000001034 19 6 0.000000084 -0.000002172 -0.000001680 20 6 0.000000176 0.000001343 -0.000000735 21 6 -0.000000768 -0.000003140 0.000003484 22 6 0.000000199 -0.000002592 -0.000001390 23 6 0.000000577 -0.000000438 -0.000000879 24 6 0.000000083 0.000000728 -0.000000559 25 6 -0.000001111 -0.000000589 0.000005232 26 6 0.000000121 0.000000130 -0.000000397 27 6 0.000000086 0.000002650 0.000000162 28 6 -0.000000003 0.000001379 0.000000072 29 6 0.000000083 0.000003981 0.000000657 30 6 -0.000000081 0.000003283 0.000000773 31 6 -0.000000101 0.000004649 0.000001228 32 1 0.000000689 -0.000002057 -0.000002772 33 1 -0.000000486 -0.000001730 0.000001707 34 1 -0.000000259 -0.000003386 0.000000576 35 1 0.000000779 0.000002330 -0.000002785 36 1 0.000000971 0.000001340 -0.000003726 37 1 0.000001264 0.000000741 -0.000004839 38 1 -0.000000373 0.000001521 0.000001897 39 1 0.000000094 0.000002676 0.000000018 40 1 0.000000441 -0.000003509 -0.000001913 41 1 0.000000233 0.000002687 -0.000000547 42 1 -0.000000910 -0.000004720 0.000002791 43 1 0.000000219 -0.000003523 -0.000001366 44 1 -0.000001626 0.000000359 0.000006251 45 1 0.000000159 -0.000001412 -0.000000739 46 1 0.000000114 0.000003209 -0.000000034 47 1 -0.000000045 0.000000823 0.000000262 48 1 -0.000000069 0.000005477 0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000049 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.86D-11 DEPred=-1.76D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.62829267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87251 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96350 -0.00000 0.00000 -0.00003 -0.00003 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00003 -0.00003 -2.24634 D15 -0.17689 -0.00000 0.00000 -0.00003 -0.00003 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10963 0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00003 -0.00003 1.85359 D64 -1.27817 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17794 -0.00000 0.00000 -0.00003 -0.00003 -0.17796 D68 2.97347 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 -0.00000 0.00000 -0.00003 -0.00003 -3.03719 D90 0.10463 -0.00000 0.00000 -0.00003 -0.00003 0.10460 D91 0.11000 -0.00000 0.00000 -0.00004 -0.00004 0.10996 D92 -3.03139 -0.00000 0.00000 -0.00004 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.329023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589703 2.604821 2 9 0 -3.553219 -0.922603 1.742777 3 9 0 -6.929462 -0.949154 -1.488836 4 8 0 -0.781924 0.296195 -1.225476 5 7 0 -2.162982 1.985910 0.796615 6 7 0 1.557654 -1.052110 0.242964 7 7 0 -1.952322 2.722413 -0.314861 8 7 0 -3.770039 3.465073 0.788675 9 7 0 8.637575 0.813652 -1.740362 10 6 0 -1.499932 -0.193382 -0.121932 11 6 0 -0.867505 -1.557381 0.270766 12 6 0 -1.362024 0.809637 1.042975 13 6 0 -2.968105 -0.399160 -0.485151 14 6 0 -0.773072 -2.484129 -0.937955 15 6 0 0.486267 -1.378397 0.890781 16 6 0 -3.928671 -0.756619 0.453159 17 6 0 -3.409639 -0.235963 -1.795241 18 6 0 2.649084 -0.943722 1.072459 19 6 0 -5.261912 -0.947350 0.151697 20 6 0 -4.738696 -0.418086 -2.151161 21 6 0 -3.256439 2.432397 1.429540 22 6 0 2.388548 -1.197871 2.391559 23 6 0 -5.642521 -0.770707 -1.166601 24 6 0 3.943399 -0.573154 0.490916 25 6 0 -2.940982 3.596737 -0.270602 26 6 0 5.117475 -0.564186 1.250495 27 6 0 4.009623 -0.218127 -0.859925 28 6 0 6.324771 -0.207209 0.682290 29 6 0 5.212703 0.139651 -1.438561 30 6 0 6.379309 0.147843 -0.669345 31 6 0 7.625312 0.515393 -1.260774 32 1 0 -1.527371 -1.994832 1.021252 33 1 0 -0.315945 1.101874 1.117556 34 1 0 -1.683447 0.381059 1.987352 35 1 0 -0.090131 -2.060856 -1.669901 36 1 0 -1.751058 -2.613695 -1.398585 37 1 0 -0.399880 -3.460428 -0.633896 38 1 0 -1.005498 1.237569 -1.313751 39 1 0 -2.679801 0.034346 -2.543590 40 1 0 -5.973247 -1.219456 0.915797 41 1 0 -5.075225 -0.290663 -3.169003 42 1 0 -3.627237 1.983646 2.335877 43 1 0 3.062515 -1.175364 3.230308 44 1 0 -3.059331 4.354107 -1.027005 45 1 0 5.093025 -0.845584 2.293884 46 1 0 3.100971 -0.226735 -1.443288 47 1 0 7.228196 -0.204199 1.274667 48 1 0 5.256855 0.414140 -2.482601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425487 0.000000 3 F 8.713585 4.673655 0.000000 4 O 4.531188 4.239820 6.277936 0.000000 5 N 4.945535 3.359678 6.046256 2.975116 0.000000 6 N 2.557851 5.327967 8.662613 3.073739 4.835208 7 N 5.860510 4.481394 6.295279 2.843516 1.349886 8 N 7.010913 4.495445 5.886799 4.798690 2.184174 9 N 9.332349 12.796965 15.668548 9.447742 11.156276 10 C 3.792620 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549310 2.879534 6.363944 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824838 14 C 3.953270 4.165802 6.368733 2.795165 4.992177 15 C 1.744968 4.153443 7.799991 2.981797 4.283218 16 C 5.204054 1.353378 3.579548 3.718636 3.279800 17 C 6.195070 3.606891 3.604398 2.740932 3.634362 18 C 2.534874 6.238456 9.915080 4.311579 5.640463 19 C 6.511877 2.334905 2.339247 4.849052 4.315473 20 C 7.345990 4.101542 2.349503 4.125910 4.593787 21 C 5.787709 3.382635 5.782984 4.211377 1.339997 22 C 1.711771 5.983417 10.096764 5.036573 5.778991 23 C 7.455133 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608452 11.058024 5.102004 6.627983 25 C 6.977600 4.985275 6.169051 4.057942 2.083026 26 C 4.699343 8.692051 12.360455 6.455509 7.727488 27 C 4.960117 8.029130 10.981508 4.832916 6.760397 28 C 6.069808 9.960477 13.451356 7.375507 8.767257 29 C 6.275437 9.385664 12.190989 6.000455 7.924987 30 C 6.751812 10.277125 13.379027 7.184327 8.859925 31 C 8.175441 11.663992 14.630050 8.410167 10.109697 32 H 2.791836 2.402984 6.047857 3.294280 4.037421 33 H 3.250074 3.869025 7.398554 2.521122 2.072697 34 H 3.180968 2.292466 6.432265 3.337995 2.055081 35 H 4.379225 4.993493 6.931459 2.496354 5.172692 36 H 4.822958 3.996965 5.440102 3.071913 5.113214 37 H 3.908831 4.693898 7.047898 3.822060 5.900635 38 H 5.136267 4.527647 6.317101 0.971578 2.520600 39 H 6.388340 4.477897 4.487694 2.325495 3.902906 40 H 6.928415 2.574598 2.601859 5.816535 4.980632 41 H 8.294219 5.180873 2.587424 4.749120 5.421261 42 H 5.646094 2.967075 5.842468 4.860714 2.124471 43 H 2.444568 6.785615 11.052651 6.066235 6.574370 44 H 7.932405 5.979907 6.581472 4.657534 3.120478 45 H 4.431103 8.664132 12.603963 6.942952 7.931508 46 H 4.882447 7.410364 10.056518 3.923999 6.133691 47 H 6.770410 10.815458 14.444071 8.406136 9.655016 48 H 7.094788 9.861952 12.302539 6.169370 8.263032 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006215 2.252428 0.000000 9 N 7.585508 10.854554 12.937347 0.000000 10 C 3.196779 2.956981 4.400782 10.315158 0.000000 11 C 2.477391 4.453810 5.823914 10.000649 1.553921 12 C 3.553961 2.418860 3.593681 10.379738 1.543396 13 C 4.630226 3.287101 4.147051 11.736196 1.526371 14 C 2.979518 5.374658 6.881574 10.003974 2.538058 15 C 1.293832 4.921070 6.448703 8.841483 2.524843 16 C 5.498296 4.074245 4.237974 12.852542 2.558660 17 C 5.430872 3.614870 4.528154 12.092976 2.539441 18 C 1.375147 6.044679 7.792506 6.845608 4.382227 19 C 6.820981 4.963691 4.701160 14.137778 3.846536 20 C 6.765932 4.582424 4.965869 13.439143 3.828558 21 C 6.060135 2.197218 1.319437 12.415159 3.519530 22 C 2.308266 6.444881 7.889263 7.756890 4.737817 23 C 7.342246 5.152176 5.027039 14.379170 4.311112 24 C 2.445947 6.802173 8.711662 5.379324 5.490870 25 C 6.489473 1.320549 1.351569 11.998698 4.057552 26 C 3.731691 7.951988 9.769141 4.820246 6.768392 27 C 2.814968 6.669982 8.763960 4.822622 5.558817 28 C 4.861304 8.836700 10.742540 3.501494 7.865935 29 C 4.196094 7.698762 9.834056 3.503585 6.848641 30 C 5.051787 8.727551 10.776785 2.586531 7.905601 31 C 6.444747 9.874044 11.948007 1.159155 9.223307 32 H 3.318409 4.921197 5.907132 10.901387 2.133739 33 H 2.985788 2.712139 4.198052 9.402993 2.148451 34 H 3.949886 3.294604 3.911756 10.982099 2.193796 35 H 2.718790 5.308819 7.079704 9.189158 2.805568 36 H 4.010088 5.448762 6.768442 10.944735 2.747876 37 H 3.225030 6.382741 7.832257 10.058212 3.485085 38 H 3.773028 2.024603 4.126094 9.661810 1.926789 39 H 5.186646 3.566814 4.905354 11.372577 2.703402 40 H 7.562749 5.763739 5.178329 14.988823 4.705343 41 H 7.497760 5.193966 5.610017 13.831176 4.698599 42 H 6.362327 3.221417 2.146823 12.977297 3.912250 43 H 3.347241 7.273890 8.612724 7.729491 5.746105 44 H 7.221950 2.096436 2.142938 12.241786 4.891885 45 H 4.092404 8.317034 9.970021 5.620680 7.051851 46 H 2.430333 5.958741 8.113069 5.641334 4.787003 47 H 5.825668 9.765939 11.604349 3.480340 8.839164 48 H 4.823140 7.873973 10.074435 3.484222 7.183036 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868246 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857109 4.479933 17 C 3.532276 3.652599 1.392092 3.569408 4.868054 18 C 3.658645 4.377685 5.854530 4.257437 2.213533 19 C 4.438145 4.369269 2.442875 4.868133 5.811507 20 C 4.706362 4.807465 2.431242 4.633203 6.121752 21 C 4.792503 2.524201 3.430291 5.995362 5.368450 22 C 3.902421 4.462685 6.132466 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167168 6.493393 24 C 4.915482 5.510389 6.982254 5.285697 3.572124 25 C 5.581874 3.462155 4.001745 6.490156 6.151976 26 C 6.145429 6.626791 8.271416 6.570696 4.715976 27 C 5.182513 5.790675 6.990131 5.292922 4.101858 28 C 7.329471 7.762145 9.367888 7.628167 5.958463 29 C 6.539927 7.059316 8.253783 6.554718 5.483567 30 C 7.503860 7.956020 9.365218 7.626007 6.284215 31 C 8.875243 9.282567 10.661074 8.923799 7.692957 32 H 1.090878 2.809423 2.625096 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158546 2.616622 34 H 2.714771 1.085744 2.893503 4.194700 3.000969 35 H 2.150346 4.149355 3.528116 1.086882 2.712025 36 H 2.164070 4.222767 2.686956 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728507 38 H 3.215818 2.421651 2.686501 3.747837 3.732105 39 H 3.706564 3.898854 2.123257 3.543500 4.880035 40 H 5.157408 5.039521 3.415613 5.663710 6.461517 41 H 5.580457 5.721826 3.413911 5.319529 6.971027 42 H 4.941627 2.860260 3.751056 6.230991 5.505684 43 H 4.934560 5.319887 7.125694 5.813692 3.485923 44 H 6.436925 4.441727 4.784922 7.210851 7.007908 45 H 6.334633 6.780279 8.538393 6.894977 4.845081 46 H 4.522986 5.212859 6.146661 4.512139 3.689293 47 H 8.269177 8.652943 10.348890 8.608952 6.854175 48 H 6.998265 7.509704 8.503013 6.866288 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740382 0.000000 19 C 1.380141 2.779848 7.964401 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402211 4.188416 6.811820 4.132493 4.810796 22 C 6.622639 7.216199 1.368392 7.975543 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874298 7.707618 1.466548 9.219156 9.076529 25 C 4.522286 4.151355 7.325874 5.119940 4.784044 26 C 9.083256 9.060680 2.503737 10.444418 10.427690 27 C 8.064160 7.478006 2.472178 9.355026 8.845358 28 C 10.270707 10.044786 3.769000 11.622417 11.422487 29 C 9.377986 8.637887 3.748475 10.650261 9.992458 30 C 10.408291 9.860956 4.259105 11.721416 11.230587 31 C 11.749472 11.073406 5.686461 13.046656 12.431124 32 H 2.760822 3.816960 4.306998 3.974939 4.781520 33 H 4.116699 4.454788 3.602484 5.440110 5.705744 34 H 2.947727 4.203387 4.622002 4.235530 5.205811 35 H 4.576331 3.790129 4.033835 5.595126 4.953732 36 H 3.408766 2.926062 5.315648 4.184038 3.783259 37 H 4.576531 4.561200 4.306000 5.529202 5.512101 38 H 3.955211 2.860598 4.879344 5.003845 4.168838 39 H 3.341528 1.079702 6.513789 3.859481 2.144234 40 H 2.146751 3.858636 8.628161 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338345 4.694694 7.039739 4.004191 5.209334 43 H 7.534228 8.247872 2.209275 8.878397 9.507500 44 H 5.391304 4.667081 8.066025 5.860559 5.182453 45 H 9.207995 9.454516 2.733927 10.574689 10.798329 46 H 7.300216 6.520122 2.654666 8.544067 7.873886 47 H 11.200702 11.071986 4.642849 12.562489 12.449439 48 H 9.714075 8.717982 4.613319 10.928753 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780133 0.000000 23 C 4.763739 8.794375 0.000000 24 C 7.858245 2.533826 9.730172 0.000000 25 C 2.084631 7.647173 5.213031 8.084714 0.000000 26 C 8.895729 3.025001 11.030073 1.398391 9.195964 27 C 8.066138 3.762969 9.672811 1.398285 7.950560 28 C 9.966217 4.404188 12.122376 2.416914 10.061421 29 C 9.230875 4.943141 10.896724 2.417045 8.932981 30 C 10.122852 5.206367 12.067120 2.792795 9.945939 31 C 11.372123 6.610485 13.330353 4.220170 11.050868 32 H 4.770401 4.224608 4.818676 5.677301 5.910400 33 H 3.242550 3.771762 6.090677 4.619567 3.878421 34 H 2.644512 4.386063 5.191171 5.900105 4.125571 35 H 6.310417 4.835706 5.722484 4.811627 6.487970 36 H 5.977249 5.788444 4.312065 6.337259 6.423218 37 H 6.866082 4.695516 5.916389 5.335319 7.509512 38 H 3.744328 5.583927 5.055374 5.570200 3.224892 39 H 4.676422 7.180684 3.364805 7.310545 4.233831 40 H 4.580503 8.491051 2.155722 9.946763 5.813595 41 H 5.645321 9.351513 2.135856 9.737063 5.297887 42 H 1.077179 6.805500 4.890315 8.200954 3.141137 43 H 7.495857 1.076215 9.760851 2.939877 8.430379 44 H 3.125130 8.496495 5.740738 8.695989 1.076922 45 H 9.011425 2.729074 11.279738 2.155586 9.531845 46 H 7.465975 4.019540 8.764765 2.137951 7.245642 47 H 10.812177 5.065277 13.112439 3.397100 10.965726 48 H 9.584069 5.880749 11.042287 3.397311 9.067877 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111777 8.060188 7.485673 8.364495 33 H 5.684671 4.935927 6.782497 6.166486 6.994971 34 H 6.905722 6.393517 8.135159 7.704028 8.492377 35 H 6.155315 4.567242 7.079533 5.745938 6.908916 36 H 7.641653 6.262136 8.679875 7.488423 8.617468 37 H 6.510020 5.477894 7.585296 6.716335 7.679733 38 H 6.878407 5.241799 7.733331 6.315618 7.492539 39 H 8.691999 6.902671 9.568018 7.970182 9.251657 40 H 11.115103 10.188893 12.341816 11.511544 12.528680 41 H 11.112962 9.373984 12.033260 10.441316 11.732304 42 H 9.172759 8.566364 10.323598 9.787300 10.608134 43 H 2.918228 4.306196 4.251121 5.305743 5.287654 44 H 9.810035 8.420413 10.573016 9.292878 10.339657 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310473 3.326622 0.000000 34 H 9.860089 2.569546 1.773748 0.000000 35 H 8.144477 3.051610 4.221821 4.677298 0.000000 36 H 9.885671 2.507715 4.711259 4.520807 1.771418 37 H 8.977964 2.481678 4.887661 4.824470 1.768631 38 H 8.661133 4.021567 2.530839 3.477140 3.441563 39 H 10.395787 4.260722 4.486805 4.652136 3.443777 40 H 13.880488 4.514215 6.118361 4.702368 6.481114 41 H 12.868361 5.748886 6.554731 6.208331 5.498368 42 H 11.904265 4.686786 3.636824 2.543241 6.701894 43 H 6.621751 5.159313 4.589501 5.146994 5.893668 44 H 11.355702 6.844800 4.764697 5.173443 7.097973 45 H 4.571688 6.838860 5.867988 6.893416 6.637288 46 H 4.588434 5.533685 4.471961 5.918561 3.687613 47 H 2.665328 8.940388 7.657974 8.959231 8.104046 48 H 2.666965 8.006613 6.670098 8.255263 5.947802 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923684 4.785411 0.000000 39 H 3.030796 4.588945 2.400738 0.000000 40 H 5.012698 6.203702 5.973808 4.938234 0.000000 41 H 4.425036 6.191368 4.726535 2.496964 4.284237 42 H 6.213035 6.990947 4.555209 5.339158 4.216663 43 H 6.831247 5.669371 6.558921 8.232587 9.327588 44 H 7.099290 8.264029 3.743429 4.593954 6.582551 45 H 7.975087 6.751393 7.385563 9.197405 11.158014 46 H 5.407565 4.834030 4.361658 5.890344 9.428266 47 H 9.673621 8.510769 8.750561 10.620941 13.245287 48 H 7.710624 7.101313 6.423497 7.945972 11.846220 41 42 43 44 45 41 H 0.000000 42 H 6.129671 0.000000 43 H 10.390221 7.451989 0.000000 44 H 5.497807 4.153381 9.283144 0.000000 45 H 11.556141 9.167839 2.260224 10.223796 0.000000 46 H 8.356576 8.027245 4.769053 7.688090 4.279919 47 H 13.081585 11.124445 4.703253 11.485167 2.451354 48 H 10.378814 10.227814 6.322893 9.316708 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460223403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061904094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3582 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 -0.000003546 -0.000002164 2 9 0.000000205 -0.000003786 -0.000001431 3 9 0.000000514 -0.000000407 -0.000001493 4 8 -0.000000041 0.000001381 0.000000537 5 7 -0.000000538 -0.000001826 0.000002839 6 7 0.000000518 0.000000216 -0.000001333 7 7 -0.000001086 -0.000000260 0.000004003 8 7 -0.000001070 -0.000002306 0.000005054 9 7 -0.000000155 0.000005721 0.000001726 10 6 0.000000047 -0.000000390 -0.000000431 11 6 0.000000475 -0.000000657 -0.000002088 12 6 -0.000000404 -0.000001874 0.000001324 13 6 0.000000177 -0.000000340 -0.000000700 14 6 0.000000926 0.000000978 -0.000003476 15 6 0.000000384 -0.000001145 -0.000001619 16 6 0.000000214 -0.000002207 -0.000000903 17 6 0.000000133 0.000001289 -0.000000381 18 6 0.000000125 -0.000000610 -0.000001058 19 6 0.000000507 -0.000002136 -0.000001265 20 6 0.000000315 0.000001343 -0.000000655 21 6 -0.000001278 -0.000003360 0.000003459 22 6 0.000000353 -0.000002498 -0.000001500 23 6 0.000000001 -0.000000359 -0.000001678 24 6 0.000000207 0.000000759 -0.000000336 25 6 -0.000001605 -0.000000840 0.000005072 26 6 0.000000085 0.000000036 -0.000000368 27 6 0.000000089 0.000002768 -0.000000065 28 6 0.000000002 0.000001310 0.000000309 29 6 -0.000000102 0.000003974 0.000000606 30 6 -0.000000012 0.000003326 0.000000628 31 6 -0.000000281 0.000004552 0.000001395 32 1 0.000000587 -0.000001992 -0.000002805 33 1 -0.000000528 -0.000001704 0.000001730 34 1 -0.000000323 -0.000003567 0.000000663 35 1 0.000000838 0.000002393 -0.000002828 36 1 0.000001023 0.000001383 -0.000003640 37 1 0.000001267 0.000000780 -0.000004815 38 1 -0.000000472 0.000001503 0.000001854 39 1 0.000000063 0.000002636 0.000000119 40 1 0.000000267 -0.000003513 -0.000001898 41 1 0.000000238 0.000002661 -0.000000506 42 1 -0.000000877 -0.000004643 0.000002831 43 1 0.000000220 -0.000003487 -0.000001371 44 1 -0.000001542 0.000000328 0.000006218 45 1 0.000000138 -0.000001425 -0.000000843 46 1 0.000000124 0.000003206 0.000000023 47 1 -0.000000025 0.000000829 0.000000228 48 1 -0.000000055 0.000005504 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000058 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -1.23D-11 DEPred=-2.33D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.55604062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Quartic linear search produced a step of -0.32884. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 -0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00545 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13521 D5 -2.87249 -0.00000 -0.00001 0.00000 -0.00000 -2.87249 D6 -0.79568 -0.00000 -0.00001 0.00000 -0.00000 -0.79569 D7 1.32850 0.00000 -0.00000 0.00000 -0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00001 3.12705 D13 1.96347 0.00000 0.00001 -0.00000 0.00001 1.96348 D14 -2.24634 0.00000 0.00001 -0.00000 0.00001 -2.24633 D15 -0.17692 0.00000 0.00001 -0.00000 0.00001 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00000 0.00000 0.00001 -0.90842 D31 1.24178 0.00000 0.00000 0.00000 0.00001 1.24178 D32 -2.99094 0.00000 0.00000 0.00000 0.00001 -2.99094 D33 -2.96976 0.00000 0.00000 0.00000 0.00000 -2.96976 D34 -0.81956 0.00000 0.00000 0.00000 0.00000 -0.81955 D35 1.23091 0.00000 0.00000 0.00000 0.00001 1.23091 D36 1.18633 0.00000 0.00000 0.00000 0.00000 1.18634 D37 -2.94665 0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89618 0.00000 0.00000 0.00000 0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 -0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 0.00000 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00000 -0.00000 0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 0.00000 -0.93016 D53 2.21342 0.00000 0.00000 -0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06618 D57 -1.03595 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07472 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00001 0.00000 0.00001 1.85359 D64 -1.27819 0.00000 0.00001 0.00000 0.00001 -1.27818 D65 -2.27090 0.00000 0.00001 0.00000 0.00001 -2.27089 D66 0.88051 0.00000 0.00001 0.00000 0.00001 0.88052 D67 -0.17796 0.00000 0.00001 0.00000 0.00001 -0.17795 D68 2.97345 0.00000 0.00001 -0.00000 0.00001 2.97345 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 0.00000 0.00001 -0.00001 0.00000 -3.03718 D90 0.10460 0.00000 0.00001 -0.00001 0.00000 0.10461 D91 0.10996 0.00000 0.00001 -0.00001 0.00001 0.10997 D92 -3.03143 0.00000 0.00001 -0.00001 0.00001 -3.03142 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D109 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 -0.00000 0.00000 -0.00000 3.13734 D120 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.533715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589724 2.604817 2 9 0 -3.553214 -0.922589 1.742782 3 9 0 -6.929468 -0.949145 -1.488821 4 8 0 -0.781925 0.296182 -1.225488 5 7 0 -2.162969 1.985911 0.796605 6 7 0 1.557651 -1.052116 0.242963 7 7 0 -1.952317 2.722405 -0.314879 8 7 0 -3.770016 3.465083 0.788674 9 7 0 8.637566 0.813687 -1.740347 10 6 0 -1.499930 -0.193387 -0.121938 11 6 0 -0.867508 -1.557388 0.270763 12 6 0 -1.362014 0.809635 1.042964 13 6 0 -2.968106 -0.399162 -0.485151 14 6 0 -0.773077 -2.484138 -0.937956 15 6 0 0.486264 -1.378407 0.890779 16 6 0 -3.928670 -0.756612 0.453164 17 6 0 -3.409643 -0.235972 -1.795241 18 6 0 2.649081 -0.943732 1.072459 19 6 0 -5.261913 -0.947338 0.151707 20 6 0 -4.738701 -0.418092 -2.151156 21 6 0 -3.256416 2.432408 1.429539 22 6 0 2.388545 -1.197889 2.391557 23 6 0 -5.642525 -0.770702 -1.166591 24 6 0 3.943395 -0.573157 0.490918 25 6 0 -2.940972 3.596735 -0.270614 26 6 0 5.117472 -0.564196 1.250497 27 6 0 4.009617 -0.218113 -0.859919 28 6 0 6.324767 -0.207210 0.682294 29 6 0 5.212696 0.139674 -1.438551 30 6 0 6.379303 0.147859 -0.669336 31 6 0 7.625304 0.515419 -1.260762 32 1 0 -1.527376 -1.994835 1.021249 33 1 0 -0.315933 1.101868 1.117539 34 1 0 -1.683434 0.381061 1.987345 35 1 0 -0.090134 -2.060870 -1.669903 36 1 0 -1.751063 -2.613703 -1.398586 37 1 0 -0.399888 -3.460439 -0.633895 38 1 0 -1.005499 1.237556 -1.313767 39 1 0 -2.679806 0.034329 -2.543594 40 1 0 -5.973247 -1.219436 0.915810 41 1 0 -5.075233 -0.290675 -3.168998 42 1 0 -3.627206 1.983666 2.335884 43 1 0 3.062513 -1.175385 3.230306 44 1 0 -3.059325 4.354100 -1.027021 45 1 0 5.093023 -0.845606 2.293882 46 1 0 3.100964 -0.226716 -1.443280 47 1 0 7.228192 -0.204205 1.274670 48 1 0 5.256846 0.414176 -2.482588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531197 4.239820 6.277935 0.000000 5 N 4.945543 3.359674 6.046258 2.975118 0.000000 6 N 2.557851 5.327962 8.662613 3.073739 4.835198 7 N 5.860523 4.481386 6.295272 2.843516 1.349886 8 N 7.010919 4.495442 5.886810 4.798695 2.184174 9 N 9.332348 12.796951 15.668548 9.447735 11.156244 10 C 3.792625 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549319 2.879532 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824840 14 C 3.953266 4.165808 6.368737 2.795162 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204052 1.353378 3.579548 3.718636 3.279799 17 C 6.195071 3.606891 3.604398 2.740932 3.634367 18 C 2.534874 6.238449 9.915079 4.311582 5.640454 19 C 6.511873 2.334905 2.339247 4.849052 4.315472 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787713 3.382635 5.782996 4.211382 1.339997 22 C 1.711771 5.983411 10.096761 5.036580 5.778991 23 C 7.455130 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608443 11.058023 5.102004 6.627967 25 C 6.977610 4.985268 6.169048 4.057945 2.083026 26 C 4.699343 8.692042 12.360454 6.455511 7.727476 27 C 4.960116 8.029119 10.981508 4.832909 6.760370 28 C 6.069808 9.960467 13.451355 7.375507 8.767240 29 C 6.275436 9.385652 12.190988 6.000447 7.924957 30 C 6.751811 10.277114 13.379027 7.184322 8.859899 31 C 8.175441 11.663979 14.630049 8.410160 10.109668 32 H 2.791835 2.402985 6.047852 3.294280 4.037423 33 H 3.250088 3.869024 7.398555 2.521121 2.072697 34 H 3.180970 2.292465 6.432267 3.337996 2.055081 35 H 4.379222 4.993498 6.931466 2.496351 5.172692 36 H 4.822954 3.996975 5.440108 3.071908 5.113216 37 H 3.908823 4.693904 7.047901 3.822058 5.900636 38 H 5.136280 4.527645 6.317097 0.971578 2.520603 39 H 6.388342 4.477896 4.487694 2.325495 3.902912 40 H 6.928410 2.574599 2.601858 5.816535 4.980630 41 H 8.294218 5.180873 2.587425 4.749119 5.421267 42 H 5.646094 2.967081 5.842489 4.860720 2.124471 43 H 2.444568 6.785608 11.052648 6.066243 6.574371 44 H 7.932417 5.979899 6.581464 4.657536 3.120478 45 H 4.431103 8.664124 12.603962 6.942957 7.931503 46 H 4.882446 7.410352 10.056518 3.923988 6.133660 47 H 6.770410 10.815448 14.444070 8.406137 9.655002 48 H 7.094788 9.861940 12.302539 6.169358 8.262996 6 7 8 9 10 6 N 0.000000 7 N 5.184406 0.000000 8 N 7.006207 2.252428 0.000000 9 N 7.585508 10.854528 12.937309 0.000000 10 C 3.196775 2.956979 4.400786 10.315148 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553921 12 C 3.553950 2.418860 3.593681 10.379713 1.543397 13 C 4.630224 3.287096 4.147058 11.736189 1.526371 14 C 2.979522 5.374656 6.881580 10.003983 2.538058 15 C 1.293832 4.921071 6.448701 8.841483 2.524844 16 C 5.498293 4.074238 4.237977 12.852533 2.558660 17 C 5.430872 3.614867 4.528167 12.092974 2.539440 18 C 1.375147 6.044677 7.792496 6.845608 4.382225 19 C 6.820979 4.963682 4.701164 14.137772 3.846536 20 C 6.765933 4.582420 4.965884 13.439143 3.828558 21 C 6.060124 2.197218 1.319437 12.415121 3.519535 22 C 2.308266 6.444888 7.889260 7.756889 4.737819 23 C 7.342246 5.152169 5.027050 14.379168 4.311112 24 C 2.445947 6.802165 8.711644 5.379324 5.490866 25 C 6.489467 1.320549 1.351569 11.998667 4.057552 26 C 3.731691 7.951984 9.769126 4.820246 6.768389 27 C 2.814968 6.669960 8.763931 4.822621 5.558807 28 C 4.861303 8.836691 10.742518 3.501494 7.865931 29 C 4.196094 7.698736 9.834022 3.503585 6.848631 30 C 5.051787 8.727532 10.776755 2.586531 7.905593 31 C 6.444747 9.874021 11.947972 1.159155 9.223298 32 H 3.318409 4.921195 5.907134 10.901388 2.133739 33 H 2.985774 2.712142 4.198051 9.402962 2.148450 34 H 3.949873 3.294604 3.911755 10.982071 2.193796 35 H 2.718793 5.308816 7.079710 9.189166 2.805568 36 H 4.010090 5.448758 6.768450 10.944743 2.747876 37 H 3.225036 6.382739 7.832261 10.058228 3.485085 38 H 3.773028 2.024603 4.126099 9.661798 1.926789 39 H 5.186647 3.566814 4.905369 11.372577 2.703401 40 H 7.562747 5.763729 5.178330 14.988816 4.705344 41 H 7.497762 5.193963 5.610034 13.831180 4.698599 42 H 6.362314 3.221417 2.146823 12.977255 3.912257 43 H 3.347241 7.273899 8.612721 7.729490 5.746107 44 H 7.221946 2.096436 2.142938 12.241757 4.891884 45 H 4.092404 8.317039 9.970013 5.620680 7.051851 46 H 2.430333 5.958712 8.113037 5.641334 4.786991 47 H 5.825668 9.765933 11.604329 3.480340 8.839160 48 H 4.823141 7.873939 10.074395 3.484222 7.183023 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061096 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377676 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868138 5.811505 20 C 4.706360 4.807467 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430299 5.995368 5.368447 22 C 3.902421 4.462684 6.132465 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510374 6.982251 5.285701 3.572124 25 C 5.581874 3.462156 4.001744 6.490156 6.151977 26 C 6.145428 6.626780 8.271414 6.570698 4.715975 27 C 5.182513 5.790652 6.990125 5.292931 4.101858 28 C 7.329471 7.762129 9.367884 7.628171 5.958463 29 C 6.539927 7.059290 8.253777 6.554728 5.483567 30 C 7.503860 7.955998 9.365213 7.626014 6.284214 31 C 8.875243 9.282542 10.661068 8.923807 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616621 34 H 2.714769 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149352 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431148 37 H 2.158397 4.687331 3.998660 1.088525 2.728507 38 H 3.215818 2.421652 2.686499 3.747834 3.732109 39 H 3.706561 3.898856 2.123256 3.543497 4.880035 40 H 5.157409 5.039521 3.415613 5.663717 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971026 42 H 4.941632 2.860260 3.751070 6.231000 5.505680 43 H 4.934560 5.319887 7.125694 5.813690 3.485923 44 H 6.436924 4.441727 4.784919 7.210851 7.007910 45 H 6.334632 6.780274 8.538392 6.894976 4.845080 46 H 4.522986 5.212831 6.146654 4.512150 3.689293 47 H 8.269177 8.652930 10.348888 8.608955 6.854175 48 H 6.998265 7.509675 8.503006 6.866300 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188429 6.811807 4.132500 4.810811 22 C 6.622636 7.216200 1.368392 7.975539 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707618 1.466548 9.219152 9.076530 25 C 4.522281 4.151358 7.325870 5.119934 4.784046 26 C 9.083251 9.060681 2.503737 10.444413 10.427691 27 C 8.064153 7.478005 2.472178 9.355021 8.845358 28 C 10.270701 10.044786 3.769000 11.622412 11.422488 29 C 9.377979 8.637885 3.748474 10.650256 9.992458 30 C 10.408284 9.860955 4.259105 11.721411 11.230588 31 C 11.749464 11.073405 5.686460 13.046650 12.431125 32 H 2.760820 3.816955 4.306998 3.974936 4.781514 33 H 4.116699 4.454789 3.602474 5.440110 5.705745 34 H 2.947728 4.203390 4.621988 4.235531 5.205814 35 H 4.576337 3.790132 4.033837 5.595133 4.953736 36 H 3.408774 2.926060 5.315650 4.184047 3.783260 37 H 4.576536 4.561199 4.306004 5.529207 5.512101 38 H 3.955209 2.860596 4.879348 5.003842 4.168836 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338359 4.694712 7.039722 4.004208 5.209356 43 H 7.534224 8.247873 2.209275 8.878392 9.507501 44 H 5.391297 4.667081 8.066024 5.860549 5.182451 45 H 9.207991 9.454517 2.733927 10.574685 10.798330 46 H 7.300209 6.520120 2.654666 8.544062 7.873885 47 H 11.200696 11.071987 4.642849 12.562484 12.449440 48 H 9.714066 8.717979 4.613319 10.928747 10.035611 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763751 8.794373 0.000000 24 C 7.858225 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213029 8.084703 0.000000 26 C 8.895711 3.025000 11.030072 1.398391 9.195958 27 C 8.066109 3.762968 9.672810 1.398286 7.950536 28 C 9.966193 4.404187 12.122375 2.416914 10.061408 29 C 9.230841 4.943140 10.896723 2.417045 8.932952 30 C 10.122821 5.206366 12.067119 2.792795 9.945916 31 C 11.372088 6.610484 13.330351 4.220170 11.050841 32 H 4.770404 4.224607 4.818672 5.677302 5.910399 33 H 3.242548 3.771764 6.090677 4.619549 3.878422 34 H 2.644512 4.386056 5.191173 5.900086 4.125571 35 H 6.310422 4.835705 5.722491 4.811631 6.487971 36 H 5.977258 5.788443 4.312070 6.337263 6.423219 37 H 6.866087 4.695514 5.916392 5.335326 7.509512 38 H 3.744333 5.583937 5.055371 5.570199 3.224895 39 H 4.676436 7.180687 3.364805 7.310547 4.233837 40 H 4.580508 8.491046 2.155722 9.946758 5.813587 41 H 5.645337 9.351514 2.135856 9.737065 5.297891 42 H 1.077179 6.805488 4.890336 8.200929 3.141137 43 H 7.495851 1.076215 9.760848 2.939877 8.430385 44 H 3.125130 8.496503 5.740731 8.695981 1.076922 45 H 9.011414 2.729074 11.279737 2.155586 9.531847 46 H 7.465943 4.019539 8.764763 2.137951 7.245613 47 H 10.812156 5.065277 13.112438 3.397100 10.965717 48 H 9.584030 5.880748 11.042285 3.397311 9.067840 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111778 8.060189 7.485674 8.364496 33 H 5.684658 4.935896 6.782478 6.166453 6.994943 34 H 6.905706 6.393492 8.135139 7.704001 8.492353 35 H 6.155317 4.567251 7.079536 5.745948 6.908923 36 H 7.641655 6.262143 8.679879 7.488432 8.617475 37 H 6.510024 5.477910 7.585304 6.716352 7.679746 38 H 6.878410 5.241787 7.733330 6.315604 7.492531 39 H 8.692002 6.902671 9.568021 7.970182 9.251658 40 H 11.115098 10.188888 12.341810 11.511538 12.528674 41 H 11.112965 9.373986 12.033263 10.441319 11.732307 42 H 9.172735 8.566333 10.323568 9.787264 10.608099 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810032 8.420392 10.573007 9.292851 10.339637 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310444 3.326625 0.000000 34 H 9.860063 2.569548 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677295 0.000000 36 H 9.885679 2.507715 4.711257 4.520809 1.771418 37 H 8.977979 2.481678 4.887658 4.824470 1.768631 38 H 8.661122 4.021567 2.530841 3.477142 3.441560 39 H 10.395787 4.260717 4.486806 4.652138 3.443777 40 H 13.880481 4.514214 6.118361 4.702369 6.481122 41 H 12.868364 5.748880 6.554732 6.208334 5.498372 42 H 11.904226 4.686792 3.636821 2.543241 6.701901 43 H 6.621750 5.159313 4.589505 5.146988 5.893667 44 H 11.355677 6.844797 4.764699 5.173443 7.097974 45 H 4.571688 6.838860 5.867984 6.893405 6.637286 46 H 4.588434 5.533686 4.471925 5.918534 3.687626 47 H 2.665328 8.940389 7.657959 8.959214 8.104049 48 H 2.666965 8.006615 6.670060 8.255233 5.947815 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785409 0.000000 39 H 3.030788 4.588941 2.400737 0.000000 40 H 5.012709 6.203709 5.973805 4.938234 0.000000 41 H 4.425034 6.191366 4.726533 2.496964 4.284237 42 H 6.213050 6.990955 4.555215 5.339175 4.216679 43 H 6.831245 5.669368 6.558932 8.232591 9.327582 44 H 7.099288 8.264029 3.743431 4.593958 6.582540 45 H 7.975086 6.751392 7.385571 9.197409 11.158008 46 H 5.407575 4.834050 4.361640 5.890343 9.428261 47 H 9.673624 8.510774 8.750562 10.620945 13.245281 48 H 7.710635 7.101334 6.423477 7.945971 11.846214 41 42 43 44 45 41 H 0.000000 42 H 6.129693 0.000000 43 H 10.390222 7.451975 0.000000 44 H 5.497807 4.153381 9.283154 0.000000 45 H 11.556143 9.167821 2.260225 10.223802 0.000000 46 H 8.356578 8.027213 4.769052 7.688063 4.279919 47 H 13.081588 11.124416 4.703253 11.485162 2.451354 48 H 10.378817 10.227774 6.322892 9.316672 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462862534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064543288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3632 2914. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000003459 -0.000002070 2 9 0.000000216 -0.000003819 -0.000001379 3 9 0.000000432 -0.000000407 -0.000001564 4 8 -0.000000044 0.000001472 0.000000549 5 7 -0.000000880 -0.000001992 0.000002895 6 7 0.000000321 0.000000270 -0.000001299 7 7 -0.000000989 -0.000000326 0.000003972 8 7 -0.000001360 -0.000002573 0.000004938 9 7 -0.000000277 0.000005645 0.000001793 10 6 0.000000036 -0.000000377 -0.000000177 11 6 0.000000491 -0.000000705 -0.000002121 12 6 -0.000000354 -0.000001971 0.000001248 13 6 0.000000135 -0.000000381 -0.000000501 14 6 0.000000939 0.000001046 -0.000003451 15 6 0.000000434 -0.000001148 -0.000001796 16 6 0.000000090 -0.000002074 -0.000001184 17 6 0.000000166 0.000001299 -0.000000356 18 6 0.000000210 -0.000000605 -0.000001083 19 6 0.000000383 -0.000002142 -0.000001516 20 6 0.000000165 0.000001334 -0.000000683 21 6 -0.000000956 -0.000003242 0.000003486 22 6 0.000000259 -0.000002530 -0.000001371 23 6 0.000000288 -0.000000430 -0.000001160 24 6 0.000000169 0.000000775 -0.000000468 25 6 -0.000001384 -0.000000632 0.000005146 26 6 0.000000098 0.000000055 -0.000000373 27 6 0.000000062 0.000002738 0.000000060 28 6 0.000000013 0.000001357 0.000000221 29 6 -0.000000043 0.000003964 0.000000616 30 6 -0.000000072 0.000003293 0.000000712 31 6 -0.000000073 0.000004644 0.000001259 32 1 0.000000623 -0.000002009 -0.000002796 33 1 -0.000000507 -0.000001718 0.000001748 34 1 -0.000000283 -0.000003481 0.000000556 35 1 0.000000805 0.000002351 -0.000002796 36 1 0.000000993 0.000001360 -0.000003688 37 1 0.000001265 0.000000758 -0.000004826 38 1 -0.000000453 0.000001543 0.000001836 39 1 0.000000104 0.000002678 0.000000039 40 1 0.000000374 -0.000003503 -0.000001945 41 1 0.000000234 0.000002683 -0.000000559 42 1 -0.000000887 -0.000004675 0.000002771 43 1 0.000000218 -0.000003505 -0.000001374 44 1 -0.000001576 0.000000360 0.000006218 45 1 0.000000149 -0.000001425 -0.000000785 46 1 0.000000120 0.000003192 -0.000000003 47 1 -0.000000021 0.000000831 0.000000245 48 1 -0.000000051 0.000005482 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.14D-11 DEPred=-1.53D-11 R= 7.41D-01 Trust test= 7.41D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.49629800D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87249 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00000 -0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 -0.00000 -0.00000 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 0.00000 0.00000 -1.01574 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D13 1.96348 -0.00000 0.00000 0.00000 0.00000 1.96348 D14 -2.24633 0.00000 0.00000 0.00000 0.00000 -2.24633 D15 -0.17691 0.00000 0.00000 0.00000 0.00000 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 -0.00000 0.00000 -0.00000 -0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24178 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99094 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96976 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23091 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 0.00000 0.00000 -0.00000 -0.00000 -2.94665 D38 -0.89618 0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 0.00000 0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 0.00000 0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.11000 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 -0.00000 0.00000 -0.00000 -0.00000 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00000 -0.00000 -1.27819 D65 -2.27089 -0.00000 0.00000 -0.00000 -0.00000 -2.27090 D66 0.88052 0.00000 0.00000 -0.00000 -0.00000 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00000 -0.00000 -0.17796 D68 2.97345 0.00000 0.00000 -0.00000 -0.00000 2.97345 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00000 0.00000 -3.03718 D90 0.10461 -0.00000 0.00000 0.00000 0.00000 0.10461 D91 0.10997 0.00000 0.00000 0.00000 0.00000 0.10997 D92 -3.03142 -0.00000 0.00000 0.00000 0.00000 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.493086D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589713 2.604819 2 9 0 -3.553216 -0.922595 1.742779 3 9 0 -6.929465 -0.949149 -1.488828 4 8 0 -0.781924 0.296187 -1.225484 5 7 0 -2.162976 1.985910 0.796609 6 7 0 1.557652 -1.052113 0.242964 7 7 0 -1.952324 2.722406 -0.314873 8 7 0 -3.770026 3.465080 0.788679 9 7 0 8.637571 0.813668 -1.740354 10 6 0 -1.499930 -0.193385 -0.121936 11 6 0 -0.867506 -1.557384 0.270764 12 6 0 -1.362018 0.809636 1.042968 13 6 0 -2.968105 -0.399161 -0.485152 14 6 0 -0.773074 -2.484134 -0.937956 15 6 0 0.486265 -1.378402 0.890780 16 6 0 -3.928670 -0.756615 0.453161 17 6 0 -3.409640 -0.235969 -1.795242 18 6 0 2.649082 -0.943726 1.072459 19 6 0 -5.261912 -0.947343 0.151702 20 6 0 -4.738698 -0.418090 -2.151159 21 6 0 -3.256423 2.432405 1.429544 22 6 0 2.388546 -1.197879 2.391559 23 6 0 -5.642523 -0.770705 -1.166597 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940981 3.596734 -0.270608 26 6 0 5.117474 -0.564194 1.250496 27 6 0 4.009619 -0.218116 -0.859921 28 6 0 6.324769 -0.207212 0.682292 29 6 0 5.212699 0.139667 -1.438555 30 6 0 6.379306 0.147851 -0.669340 31 6 0 7.625308 0.515406 -1.260767 32 1 0 -1.527374 -1.994833 1.021250 33 1 0 -0.315938 1.101871 1.117545 34 1 0 -1.683439 0.381060 1.987347 35 1 0 -0.090131 -2.060865 -1.669902 36 1 0 -1.751060 -2.613700 -1.398586 37 1 0 -0.399884 -3.460434 -0.633894 38 1 0 -1.005500 1.237561 -1.313763 39 1 0 -2.679803 0.034335 -2.543594 40 1 0 -5.973247 -1.219443 0.915804 41 1 0 -5.075229 -0.290672 -3.169002 42 1 0 -3.627214 1.983661 2.335887 43 1 0 3.062513 -1.175372 3.230308 44 1 0 -3.059335 4.354100 -1.027015 45 1 0 5.093024 -0.845601 2.293882 46 1 0 3.100966 -0.226719 -1.443282 47 1 0 7.228195 -0.204208 1.274667 48 1 0 5.256849 0.414164 -2.482593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945538 3.359674 6.046256 2.975118 0.000000 6 N 2.557852 5.327964 8.662613 3.073739 4.835203 7 N 5.860518 4.481385 6.295269 2.843516 1.349886 8 N 7.010914 4.495442 5.886809 4.798696 2.184174 9 N 9.332349 12.796957 15.668548 9.447739 11.156260 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341408 2.383655 3.809159 12 C 3.549314 2.879533 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165805 6.368736 2.795164 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204052 1.353378 3.579548 3.718636 3.279798 17 C 6.195070 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238452 9.915079 4.311581 5.640458 19 C 6.511874 2.334905 2.339247 4.849052 4.315471 20 C 7.345989 4.101542 2.349503 4.125910 4.593790 21 C 5.787708 3.382635 5.782995 4.211382 1.339997 22 C 1.711771 5.983413 10.096762 5.036577 5.778990 23 C 7.455131 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608447 11.058023 5.102004 6.627974 25 C 6.977605 4.985268 6.169046 4.057946 2.083026 26 C 4.699343 8.692046 12.360454 6.455511 7.727483 27 C 4.960116 8.029123 10.981507 4.832911 6.760381 28 C 6.069808 9.960472 13.451355 7.375507 8.767250 29 C 6.275436 9.385656 12.190988 6.000450 7.924970 30 C 6.751812 10.277118 13.379027 7.184324 8.859912 31 C 8.175441 11.663984 14.630049 8.410163 10.109682 32 H 2.791836 2.402984 6.047853 3.294280 4.037421 33 H 3.250081 3.869024 7.398554 2.521122 2.072697 34 H 3.180967 2.292465 6.432266 3.337995 2.055081 35 H 4.379223 4.993496 6.931464 2.496353 5.172693 36 H 4.822956 3.996971 5.440106 3.071910 5.113215 37 H 3.908827 4.693901 7.047900 3.822060 5.900636 38 H 5.136276 4.527646 6.317096 0.971578 2.520604 39 H 6.388341 4.477896 4.487694 2.325495 3.902910 40 H 6.928412 2.574598 2.601858 5.816535 4.980629 41 H 8.294218 5.180873 2.587425 4.749120 5.421265 42 H 5.646090 2.967082 5.842490 4.860721 2.124471 43 H 2.444568 6.785610 11.052649 6.066239 6.574369 44 H 7.932411 5.979899 6.581462 4.657537 3.120478 45 H 4.431103 8.664128 12.603962 6.942956 7.931508 46 H 4.882446 7.410355 10.056517 3.923991 6.133671 47 H 6.770411 10.815453 14.444071 8.406138 9.655011 48 H 7.094788 9.861944 12.302538 6.169362 8.263011 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585508 10.854545 12.937328 0.000000 10 C 3.196777 2.956978 4.400786 10.315152 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553921 12 C 3.553955 2.418860 3.593681 10.379724 1.543397 13 C 4.630225 3.287094 4.147057 11.736192 1.526371 14 C 2.979520 5.374656 6.881580 10.003978 2.538059 15 C 1.293832 4.921072 6.448702 8.841483 2.524844 16 C 5.498294 4.074236 4.237977 12.852537 2.558660 17 C 5.430872 3.614864 4.528166 12.092975 2.539440 18 C 1.375147 6.044680 7.792500 6.845608 4.382225 19 C 6.820980 4.963680 4.701164 14.137774 3.846536 20 C 6.765933 4.582417 4.965882 13.439143 3.828558 21 C 6.060129 2.197218 1.319437 12.415138 3.519535 22 C 2.308266 6.444886 7.889259 7.756890 4.737817 23 C 7.342246 5.152166 5.027049 14.379169 4.311112 24 C 2.445947 6.802172 8.711652 5.379324 5.490867 25 C 6.489471 1.320549 1.351569 11.998686 4.057552 26 C 3.731691 7.951991 9.769134 4.820246 6.768391 27 C 2.814968 6.669971 8.763943 4.822622 5.558810 28 C 4.861303 8.836701 10.742529 3.501494 7.865933 29 C 4.196094 7.698750 9.834037 3.503585 6.848635 30 C 5.051787 8.727545 10.776769 2.586531 7.905597 31 C 6.444747 9.874037 11.947989 1.159155 9.223302 32 H 3.318409 4.921193 5.907133 10.901387 2.133739 33 H 2.985780 2.712142 4.198051 9.402977 2.148451 34 H 3.949877 3.294604 3.911755 10.982083 2.193795 35 H 2.718791 5.308817 7.079711 9.189161 2.805568 36 H 4.010089 5.448758 6.768450 10.944739 2.747876 37 H 3.225033 6.382739 7.832261 10.058221 3.485085 38 H 3.773030 2.024604 4.126100 9.661806 1.926789 39 H 5.186647 3.566812 4.905368 11.372578 2.703402 40 H 7.562748 5.763728 5.178330 14.988819 4.705344 41 H 7.497761 5.193960 5.610032 13.831178 4.698599 42 H 6.362318 3.221417 2.146823 12.977272 3.912258 43 H 3.347241 7.273897 8.612719 7.729491 5.746106 44 H 7.221950 2.096436 2.142938 12.241777 4.891884 45 H 4.092404 8.317044 9.970018 5.620680 7.051852 46 H 2.430333 5.958724 8.113049 5.641334 4.786994 47 H 5.825668 9.765943 11.604340 3.480340 8.839162 48 H 4.823141 7.873955 10.074412 3.484222 7.183028 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064101 1.389564 3.857113 4.479932 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868136 5.811505 20 C 4.706361 4.807466 2.431242 4.633204 6.121751 21 C 4.792506 2.524201 3.430299 5.995368 5.368448 22 C 3.902421 4.462683 6.132465 4.768224 2.429732 23 C 5.048332 5.069751 2.784765 5.167170 6.493392 24 C 4.915482 5.510380 6.982252 5.285699 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626786 8.271415 6.570696 4.715975 27 C 5.182513 5.790660 6.990127 5.292927 4.101858 28 C 7.329471 7.762137 9.367886 7.628168 5.958463 29 C 6.539927 7.059300 8.253779 6.554724 5.483567 30 C 7.503860 7.956007 9.365215 7.626011 6.284214 31 C 8.875243 9.282553 10.661070 8.923803 7.692957 32 H 1.090878 2.809423 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000964 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431148 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421653 2.686498 3.747835 3.732109 39 H 3.706562 3.898856 2.123257 3.543498 4.880035 40 H 5.157409 5.039520 3.415613 5.663715 6.461516 41 H 5.580456 5.721827 3.413911 5.319529 6.971027 42 H 4.941632 2.860260 3.751071 6.231000 5.505681 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436924 4.441727 4.784918 7.210851 7.007910 45 H 6.334632 6.780278 8.538393 6.894974 4.845080 46 H 4.522985 5.212840 6.146656 4.512146 3.689293 47 H 8.269177 8.652937 10.348889 8.608953 6.854175 48 H 6.998265 7.509686 8.503008 6.866295 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188429 6.811811 4.132500 4.810810 22 C 6.622637 7.216200 1.368392 7.975540 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874295 7.707618 1.466548 9.219153 9.076529 25 C 4.522280 4.151357 7.325873 5.119932 4.784044 26 C 9.083253 9.060680 2.503737 10.444415 10.427691 27 C 8.064155 7.478005 2.472178 9.355022 8.845357 28 C 10.270704 10.044786 3.769000 11.622414 11.422488 29 C 9.377981 8.637885 3.748474 10.650257 9.992457 30 C 10.408287 9.860955 4.259105 11.721413 11.230588 31 C 11.749468 11.073405 5.686461 13.046653 12.431125 32 H 2.760821 3.816956 4.306999 3.974936 4.781516 33 H 4.116699 4.454788 3.602478 5.440110 5.705744 34 H 2.947727 4.203389 4.621993 4.235531 5.205813 35 H 4.576335 3.790132 4.033836 5.595131 4.953735 36 H 3.408771 2.926061 5.315649 4.184044 3.783260 37 H 4.576534 4.561200 4.306002 5.529205 5.512101 38 H 3.955209 2.860594 4.879349 5.003842 4.168834 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338360 4.694713 7.039726 4.004209 5.209356 43 H 7.534225 8.247872 2.209275 8.878393 9.507500 44 H 5.391296 4.667079 8.066026 5.860548 5.182448 45 H 9.207994 9.454517 2.733927 10.574687 10.798330 46 H 7.300210 6.520120 2.654666 8.544063 7.873884 47 H 11.200699 11.071987 4.642849 12.562487 12.449440 48 H 9.714069 8.717980 4.613319 10.928749 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780126 0.000000 23 C 4.763751 8.794374 0.000000 24 C 7.858232 2.533826 9.730171 0.000000 25 C 2.084631 7.647176 5.213027 8.084710 0.000000 26 C 8.895719 3.025001 11.030073 1.398391 9.195965 27 C 8.066120 3.762968 9.672810 1.398286 7.950548 28 C 9.966204 4.404188 12.122376 2.416914 10.061419 29 C 9.230854 4.943140 10.896723 2.417045 8.932967 30 C 10.122834 5.206367 12.067119 2.792795 9.945930 31 C 11.372103 6.610484 13.330352 4.220170 11.050857 32 H 4.770403 4.224608 4.818673 5.677302 5.910398 33 H 3.242548 3.771763 6.090677 4.619557 3.878422 34 H 2.644511 4.386057 5.191172 5.900093 4.125571 35 H 6.310423 4.835705 5.722489 4.811628 6.487973 36 H 5.977257 5.788443 4.312069 6.337261 6.423218 37 H 6.866086 4.695515 5.916390 5.335323 7.509512 38 H 3.744334 5.583934 5.055370 5.570201 3.224896 39 H 4.676435 7.180685 3.364805 7.310546 4.233836 40 H 4.580508 8.491048 2.155721 9.946760 5.813586 41 H 5.645336 9.351513 2.135856 9.737064 5.297889 42 H 1.077179 6.805488 4.890337 8.200937 3.141137 43 H 7.495850 1.076215 9.760849 2.939877 8.430382 44 H 3.125130 8.496500 5.740729 8.695988 1.076922 45 H 9.011420 2.729074 11.279738 2.155586 9.531851 46 H 7.465954 4.019539 8.764763 2.137951 7.245625 47 H 10.812166 5.065277 13.112439 3.397100 10.965727 48 H 9.584045 5.880748 11.042286 3.397311 9.067858 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111777 8.060189 7.485674 8.364495 33 H 5.684665 4.935908 6.782488 6.166467 6.994956 34 H 6.905713 6.393501 8.135148 7.704011 8.492363 35 H 6.155314 4.567247 7.079533 5.745943 6.908919 36 H 7.641653 6.262140 8.679876 7.488428 8.617471 37 H 6.510021 5.477904 7.585299 6.716345 7.679740 38 H 6.878413 5.241793 7.733334 6.315611 7.492537 39 H 8.692001 6.902671 9.568020 7.970182 9.251658 40 H 11.115100 10.188889 12.341812 11.511540 12.528676 41 H 11.112964 9.373985 12.033262 10.441317 11.732305 42 H 9.172743 8.566343 10.323579 9.787277 10.608111 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810039 8.420403 10.573018 9.292866 10.339652 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310457 3.326624 0.000000 34 H 9.860074 2.569546 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677296 0.000000 36 H 9.885675 2.507715 4.711259 4.520807 1.771418 37 H 8.977972 2.481678 4.887660 4.824468 1.768631 38 H 8.661130 4.021567 2.530843 3.477142 3.441562 39 H 10.395787 4.260719 4.486806 4.652137 3.443777 40 H 13.880484 4.514214 6.118361 4.702368 6.481119 41 H 12.868363 5.748882 6.554732 6.208333 5.498371 42 H 11.904241 4.686791 3.636820 2.543241 6.701902 43 H 6.621750 5.159314 4.589503 5.146989 5.893667 44 H 11.355695 6.844797 4.764699 5.173443 7.097975 45 H 4.571688 6.838860 5.867989 6.893411 6.637285 46 H 4.588434 5.533686 4.471937 5.918542 3.687621 47 H 2.665328 8.940389 7.657968 8.959222 8.104046 48 H 2.666965 8.006614 6.670075 8.255244 5.947809 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785410 0.000000 39 H 3.030791 4.588943 2.400735 0.000000 40 H 5.012705 6.203706 5.973804 4.938234 0.000000 41 H 4.425035 6.191367 4.726531 2.496964 4.284237 42 H 6.213049 6.990954 4.555216 5.339175 4.216680 43 H 6.831246 5.669370 6.558929 8.232589 9.327584 44 H 7.099288 8.264029 3.743431 4.593956 6.582539 45 H 7.975085 6.751390 7.385572 9.197408 11.158011 46 H 5.407572 4.834044 4.361646 5.890342 9.428262 47 H 9.673621 8.510770 8.750566 10.620944 13.245284 48 H 7.710630 7.101326 6.423486 7.945971 11.846216 41 42 43 44 45 41 H 0.000000 42 H 6.129693 0.000000 43 H 10.390222 7.451975 0.000000 44 H 5.497804 4.153381 9.283150 0.000000 45 H 11.556142 9.167827 2.260225 10.223806 0.000000 46 H 8.356577 8.027223 4.769052 7.688075 4.279919 47 H 13.081587 11.124427 4.703253 11.485172 2.451354 48 H 10.378815 10.227788 6.322892 9.316690 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461768062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2063448799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000003497 -0.000002127 2 9 0.000000218 -0.000003778 -0.000001389 3 9 0.000000414 -0.000000403 -0.000001577 4 8 -0.000000037 0.000001409 0.000000506 5 7 -0.000000917 -0.000001926 0.000003060 6 7 0.000000335 0.000000210 -0.000001356 7 7 -0.000000939 -0.000000376 0.000003962 8 7 -0.000001303 -0.000002560 0.000005047 9 7 -0.000000255 0.000005697 0.000001786 10 6 0.000000010 -0.000000401 -0.000000124 11 6 0.000000470 -0.000000682 -0.000002178 12 6 -0.000000422 -0.000001959 0.000001251 13 6 0.000000130 -0.000000426 -0.000000444 14 6 0.000000931 0.000001050 -0.000003430 15 6 0.000000412 -0.000001078 -0.000001715 16 6 0.000000032 -0.000002135 -0.000001235 17 6 0.000000215 0.000001315 -0.000000336 18 6 0.000000175 -0.000000568 -0.000001034 19 6 0.000000441 -0.000002104 -0.000001518 20 6 0.000000100 0.000001310 -0.000000729 21 6 -0.000000913 -0.000003299 0.000003378 22 6 0.000000238 -0.000002592 -0.000001339 23 6 0.000000302 -0.000000428 -0.000001079 24 6 0.000000184 0.000000750 -0.000000499 25 6 -0.000001485 -0.000000584 0.000005088 26 6 0.000000208 0.000000083 -0.000000344 27 6 0.000000121 0.000002737 -0.000000055 28 6 0.000000037 0.000001385 0.000000038 29 6 0.000000118 0.000003989 0.000000721 30 6 -0.000000012 0.000003330 0.000000670 31 6 -0.000000360 0.000004524 0.000001396 32 1 0.000000643 -0.000002013 -0.000002793 33 1 -0.000000513 -0.000001722 0.000001711 34 1 -0.000000262 -0.000003456 0.000000563 35 1 0.000000817 0.000002364 -0.000002815 36 1 0.000000997 0.000001362 -0.000003684 37 1 0.000001266 0.000000757 -0.000004829 38 1 -0.000000449 0.000001542 0.000001874 39 1 0.000000114 0.000002662 0.000000012 40 1 0.000000386 -0.000003488 -0.000001954 41 1 0.000000238 0.000002680 -0.000000577 42 1 -0.000000861 -0.000004634 0.000002735 43 1 0.000000231 -0.000003503 -0.000001375 44 1 -0.000001583 0.000000367 0.000006199 45 1 0.000000134 -0.000001434 -0.000000770 46 1 0.000000099 0.000003206 0.000000003 47 1 -0.000000071 0.000000825 0.000000244 48 1 -0.000000082 0.000005490 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000044 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.09318241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55410 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05764 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85362 D64 -1.27819 0.00000 0.00000 0.00003 0.00003 -1.27816 D65 -2.27090 0.00000 0.00000 0.00003 0.00003 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88054 D67 -0.17796 0.00000 0.00000 0.00003 0.00003 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03718 -0.00000 0.00000 0.00001 0.00001 -3.03717 D90 0.10461 0.00000 0.00000 0.00001 0.00001 0.10462 D91 0.10997 0.00000 0.00000 0.00002 0.00002 0.10999 D92 -3.03142 0.00000 0.00000 0.00002 0.00002 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.339987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735922 -1.589772 2.604809 2 9 0 -3.553204 -0.922555 1.742792 3 9 0 -6.929482 -0.949121 -1.488785 4 8 0 -0.781925 0.296150 -1.225513 5 7 0 -2.162937 1.985910 0.796581 6 7 0 1.557643 -1.052127 0.242962 7 7 0 -1.952299 2.722387 -0.314916 8 7 0 -3.769968 3.465099 0.788664 9 7 0 8.637543 0.813764 -1.740317 10 6 0 -1.499926 -0.193402 -0.121953 11 6 0 -0.867515 -1.557405 0.270757 12 6 0 -1.361988 0.809629 1.042940 13 6 0 -2.968107 -0.399166 -0.485152 14 6 0 -0.773088 -2.484163 -0.937957 15 6 0 0.486258 -1.378431 0.890774 16 6 0 -3.928668 -0.756591 0.453175 17 6 0 -3.409650 -0.235992 -1.795242 18 6 0 2.649073 -0.943751 1.072459 19 6 0 -5.261915 -0.947307 0.151730 20 6 0 -4.738714 -0.418103 -2.151145 21 6 0 -3.256366 2.432426 1.429532 22 6 0 2.388539 -1.197929 2.391554 23 6 0 -5.642534 -0.770688 -1.166568 24 6 0 3.943384 -0.573158 0.490924 25 6 0 -2.940944 3.596728 -0.270643 26 6 0 5.117465 -0.564219 1.250498 27 6 0 4.009600 -0.218075 -0.859903 28 6 0 6.324756 -0.207213 0.682302 29 6 0 5.212676 0.139733 -1.438529 30 6 0 6.379286 0.147897 -0.669318 31 6 0 7.625283 0.515479 -1.260737 32 1 0 -1.527388 -1.994842 1.021244 33 1 0 -0.315904 1.101853 1.117500 34 1 0 -1.683401 0.381065 1.987328 35 1 0 -0.090138 -2.060906 -1.669903 36 1 0 -1.751074 -2.613720 -1.398590 37 1 0 -0.399911 -3.460466 -0.633888 38 1 0 -1.005498 1.237523 -1.313803 39 1 0 -2.679816 0.034289 -2.543604 40 1 0 -5.973247 -1.219385 0.915842 41 1 0 -5.075251 -0.290699 -3.168987 42 1 0 -3.627144 1.983700 2.335889 43 1 0 3.062506 -1.175433 3.230303 44 1 0 -3.059304 4.354085 -1.027057 45 1 0 5.093020 -0.845663 2.293874 46 1 0 3.100944 -0.226662 -1.443260 47 1 0 7.228184 -0.204225 1.274673 48 1 0 5.256821 0.414266 -2.482558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425478 0.000000 3 F 8.713573 4.673655 0.000000 4 O 4.531216 4.239819 6.277935 0.000000 5 N 4.945561 3.359661 6.046259 2.975121 0.000000 6 N 2.557852 5.327949 8.662612 3.073735 4.835171 7 N 5.860549 4.481367 6.295259 2.843517 1.349886 8 N 7.010931 4.495426 5.886820 4.798703 2.184174 9 N 9.332348 12.796920 15.668544 9.447715 11.156170 10 C 3.792637 2.867906 5.649727 1.404646 2.456153 11 C 2.831935 3.127755 6.341407 2.383655 3.809158 12 C 3.549336 2.879527 6.363947 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824841 14 C 3.953256 4.165823 6.368747 2.795158 4.992179 15 C 1.744967 4.153433 7.799987 2.981808 4.283211 16 C 5.204048 1.353377 3.579547 3.718635 3.279793 17 C 6.195074 3.606891 3.604398 2.740932 3.634376 18 C 2.534874 6.238432 9.915075 4.311586 5.640431 19 C 6.511866 2.334905 2.339246 4.849051 4.315467 20 C 7.345988 4.101542 2.349503 4.125910 4.593799 21 C 5.787722 3.382623 5.783010 4.211389 1.339997 22 C 1.711771 5.983396 10.096754 5.036595 5.778988 23 C 7.455125 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608422 11.058020 5.101999 6.627927 25 C 6.977632 4.985248 6.169040 4.057950 2.083026 26 C 4.699344 8.692022 12.360450 6.455514 7.727448 27 C 4.960115 8.029092 10.981504 4.832888 6.760303 28 C 6.069808 9.960444 13.451352 7.375503 8.767199 29 C 6.275436 9.385622 12.190985 6.000423 7.924882 30 C 6.751811 10.277086 13.379023 7.184307 8.859837 31 C 8.175440 11.663949 14.630046 8.410142 10.109598 32 H 2.791833 2.402990 6.047842 3.294279 4.037422 33 H 3.250119 3.869021 7.398556 2.521119 2.072698 34 H 3.180976 2.292463 6.432271 3.337995 2.055081 35 H 4.379213 4.993511 6.931485 2.496350 5.172693 36 H 4.822947 3.996998 5.440122 3.071897 5.113218 37 H 3.908806 4.693917 7.047907 3.822057 5.900636 38 H 5.136308 4.527639 6.317089 0.971578 2.520608 39 H 6.388349 4.477896 4.487694 2.325495 3.902925 40 H 6.928401 2.574599 2.601857 5.816534 4.980622 41 H 8.294217 5.180873 2.587425 4.749120 5.421278 42 H 5.646093 2.967077 5.842517 4.860728 2.124471 43 H 2.444569 6.785592 11.052639 6.066259 6.574371 44 H 7.932442 5.979877 6.581449 4.657540 3.120479 45 H 4.431104 8.664109 12.603958 6.942968 7.931494 46 H 4.882444 7.410323 10.056514 3.923955 6.133580 47 H 6.770411 10.815427 14.444067 8.406138 9.654968 48 H 7.094787 9.861907 12.302536 6.169325 8.262907 6 7 8 9 10 6 N 0.000000 7 N 5.184388 0.000000 8 N 7.006181 2.252428 0.000000 9 N 7.585508 10.854463 12.937220 0.000000 10 C 3.196764 2.956975 4.400789 10.315123 0.000000 11 C 2.477391 4.453806 5.823917 10.000649 1.553920 12 C 3.553920 2.418860 3.593681 10.379651 1.543397 13 C 4.630218 3.287086 4.147064 11.736172 1.526371 14 C 2.979531 5.374652 6.881587 10.004003 2.538059 15 C 1.293832 4.921073 6.448696 8.841482 2.524844 16 C 5.498285 4.074222 4.237972 12.852512 2.558660 17 C 5.430871 3.614864 4.528187 12.092967 2.539440 18 C 1.375147 6.044667 7.792470 6.845608 4.382218 19 C 6.820973 4.963664 4.701162 14.137755 3.846535 20 C 6.765933 4.582414 4.965905 13.439141 3.828558 21 C 6.060094 2.197217 1.319437 12.415034 3.519539 22 C 2.308266 6.444900 7.889252 7.756889 4.737821 23 C 7.342243 5.152156 5.027060 14.379161 4.311112 24 C 2.445947 6.802138 8.711600 5.379323 5.490852 25 C 6.489448 1.320550 1.351569 11.998591 4.057552 26 C 3.731690 7.951972 9.769092 4.820245 6.768381 27 C 2.814969 6.669900 8.763859 4.822621 5.558782 28 C 4.861303 8.836665 10.742470 3.501494 7.865918 29 C 4.196094 7.698667 9.833938 3.503585 6.848604 30 C 5.051787 8.727480 10.776683 2.586531 7.905572 31 C 6.444746 9.873961 11.947889 1.159155 9.223274 32 H 3.318411 4.921191 5.907133 10.901390 2.133738 33 H 2.985737 2.712146 4.198050 9.402889 2.148450 34 H 3.949838 3.294604 3.911754 10.982005 2.193795 35 H 2.718800 5.308815 7.079720 9.189184 2.805570 36 H 4.010097 5.448750 6.768461 10.944760 2.747875 37 H 3.225055 6.382736 7.832266 10.058270 3.485085 38 H 3.773024 2.024605 4.126107 9.661766 1.926788 39 H 5.186648 3.566820 4.905395 11.372575 2.703402 40 H 7.562740 5.763709 5.178320 14.988797 4.705343 41 H 7.497764 5.193962 5.610061 13.831184 4.698599 42 H 6.362280 3.221417 2.146823 12.977162 3.912265 43 H 3.347241 7.273916 8.612715 7.729489 5.746111 44 H 7.221931 2.096436 2.142938 12.241684 4.891882 45 H 4.092402 8.317048 9.970000 5.620680 7.051851 46 H 2.430333 5.958634 8.112954 5.641334 4.786958 47 H 5.825667 9.765917 11.604288 3.480339 8.839151 48 H 4.823141 7.873850 10.074294 3.484221 7.182990 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061103 0.000000 15 C 1.499717 2.868236 3.845096 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857128 4.479927 17 C 3.532271 3.652605 1.392092 3.569408 4.868054 18 C 3.658645 4.377651 5.854522 4.257444 2.213532 19 C 4.438146 4.369268 2.442874 4.868152 5.811500 20 C 4.706357 4.807471 2.431242 4.633208 6.121750 21 C 4.792507 2.524201 3.430309 5.995375 5.368438 22 C 3.902421 4.462679 6.132464 4.768221 2.429731 23 C 5.048330 5.069754 2.784765 5.167182 6.493389 24 C 4.915482 5.510336 6.982242 5.285712 3.572124 25 C 5.581873 3.462156 4.001740 6.490158 6.151976 26 C 6.145428 6.626753 8.271408 6.570703 4.715975 27 C 5.182513 5.790592 6.990109 5.292953 4.101858 28 C 7.329471 7.762092 9.367876 7.628180 5.958463 29 C 6.539927 7.059225 8.253759 6.554752 5.483567 30 C 7.503859 7.955944 9.365198 7.626032 6.284214 31 C 8.875243 9.282484 10.661051 8.923827 7.692957 32 H 1.090878 2.809428 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158538 2.616616 34 H 2.714765 1.085744 2.893508 4.194698 3.000946 35 H 2.150346 4.149349 3.528132 1.086882 2.712024 36 H 2.164070 4.222769 2.686966 1.088772 3.431149 37 H 2.158397 4.687329 3.998663 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747830 3.732119 39 H 3.706556 3.898862 2.123257 3.543489 4.880037 40 H 5.157411 5.039519 3.415613 5.663734 6.461511 41 H 5.580451 5.721833 3.413912 5.319529 6.971026 42 H 4.941634 2.860260 3.751087 6.231012 5.505666 43 H 4.934560 5.319886 7.125692 5.813687 3.485923 44 H 6.436923 4.441727 4.784911 7.210850 7.007912 45 H 6.334631 6.780263 8.538390 6.894972 4.845079 46 H 4.522985 5.212759 6.146634 4.512181 3.689292 47 H 8.269177 8.652899 10.348881 8.608961 6.854175 48 H 6.998265 7.509600 8.502984 6.866331 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609479 6.740383 0.000000 19 C 1.380141 2.779848 7.964388 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188450 6.811775 4.132505 4.810833 22 C 6.622628 7.216203 1.368392 7.975529 8.487754 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874279 7.707617 1.466548 9.219141 9.076530 25 C 4.522267 4.151365 7.325856 5.119918 4.784050 26 C 9.083240 9.060682 2.503737 10.444403 10.427693 27 C 8.064135 7.477998 2.472178 9.355007 8.845355 28 C 10.270688 10.044786 3.769000 11.622400 11.422489 29 C 9.377959 8.637877 3.748474 10.650241 9.992455 30 C 10.408266 9.860950 4.259105 11.721396 11.230587 31 C 11.749444 11.073399 5.686460 13.046634 12.431123 32 H 2.760817 3.816943 4.306999 3.974930 4.781503 33 H 4.116698 4.454791 3.602446 5.440109 5.705747 34 H 2.947730 4.203395 4.621953 4.235534 5.205820 35 H 4.576353 3.790142 4.033839 5.595152 4.953751 36 H 3.408794 2.926055 5.315653 4.184068 3.783261 37 H 4.576546 4.561196 4.306016 5.529217 5.512100 38 H 3.955202 2.860591 4.879354 5.003834 4.168830 39 H 3.341528 1.079702 6.513796 3.859481 2.144235 40 H 2.146751 3.858635 8.628145 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390154 1.079580 42 H 3.338372 4.694740 7.039682 4.004227 5.209388 43 H 7.534215 8.247876 2.209275 8.878380 9.507500 44 H 5.391279 4.667083 8.066016 5.860529 5.182449 45 H 9.207984 9.454521 2.733927 10.574676 10.798333 46 H 7.300188 6.520109 2.654665 8.544047 7.873880 47 H 11.200684 11.071988 4.642849 12.562473 12.449442 48 H 9.714044 8.717968 4.613319 10.928731 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763766 8.794368 0.000000 24 C 7.858176 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213021 8.084672 0.000000 26 C 8.895672 3.025001 11.030069 1.398391 9.195940 27 C 8.066036 3.762968 9.672803 1.398286 7.950472 28 C 9.966140 4.404188 12.122370 2.416914 10.061375 29 C 9.230758 4.943140 10.896716 2.417045 8.932877 30 C 10.122748 5.206366 12.067113 2.792794 9.945856 31 C 11.372006 6.610483 13.330344 4.220169 11.050771 32 H 4.770405 4.224607 4.818662 5.677303 5.910395 33 H 3.242546 3.771767 6.090678 4.619502 3.878425 34 H 2.644511 4.386037 5.191178 5.900040 4.125571 35 H 6.310430 4.835701 5.722509 4.811639 6.487977 36 H 5.977271 5.788441 4.312084 6.337271 6.423218 37 H 6.866091 4.695511 5.916397 5.335350 7.509513 38 H 3.744340 5.583958 5.055363 5.570193 3.224900 39 H 4.676460 7.180695 3.364805 7.310550 4.233853 40 H 4.580506 8.491033 2.155721 9.946745 5.813566 41 H 5.645363 9.351516 2.135856 9.737069 5.297901 42 H 1.077179 6.805461 4.890364 8.200873 3.141136 43 H 7.495837 1.076215 9.760842 2.939877 8.430395 44 H 3.125130 8.496515 5.740718 8.695955 1.076922 45 H 9.011393 2.729075 11.279734 2.155586 9.531850 46 H 7.465861 4.019538 8.764756 2.137951 7.245534 47 H 10.812109 5.065278 13.112434 3.397099 10.965693 48 H 9.583933 5.880747 11.042278 3.397311 9.067745 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447254 2.448156 1.427376 32 H 6.800978 6.111780 8.060191 7.485677 8.364498 33 H 5.684627 4.935820 6.782435 6.166373 6.994878 34 H 6.905668 6.393430 8.135093 7.703935 8.492294 35 H 6.155318 4.567273 7.079542 5.745971 6.908938 36 H 7.641658 6.262161 8.679886 7.488452 8.617489 37 H 6.510037 5.477953 7.585325 6.716398 7.679781 38 H 6.878415 5.241756 7.733326 6.315567 7.492508 39 H 8.692009 6.902668 9.568026 7.970178 9.251658 40 H 11.115085 10.188872 12.341795 11.511521 12.528657 41 H 11.112971 9.373989 12.033269 10.441322 11.732311 42 H 9.172685 8.566257 10.323505 9.787178 10.608019 43 H 2.918229 4.306194 4.251122 5.305741 5.287653 44 H 9.810022 8.420332 10.572981 9.292778 10.339583 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310373 3.326632 0.000000 34 H 9.860000 2.569551 1.773748 0.000000 35 H 8.144501 3.051610 4.221804 4.677290 0.000000 36 H 9.885695 2.507717 4.711253 4.520814 1.771418 37 H 8.978018 2.481677 4.887655 4.824466 1.768631 38 H 8.661094 4.021567 2.530846 3.477145 3.441559 39 H 10.395786 4.260705 4.486809 4.652144 3.443781 40 H 13.880463 4.514211 6.118360 4.702371 6.481142 41 H 12.868369 5.748867 6.554736 6.208341 5.498385 42 H 11.904138 4.686797 3.636816 2.543240 6.701911 43 H 6.621749 5.159313 4.589513 5.146971 5.893662 44 H 11.355611 6.844792 4.764702 5.173443 7.097979 45 H 4.571688 6.838860 5.867975 6.893382 6.637279 46 H 4.588434 5.533688 4.471834 5.918465 3.687659 47 H 2.665327 8.940391 7.657925 8.959173 8.104051 48 H 2.666965 8.006618 6.669967 8.255160 5.947845 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785407 0.000000 39 H 3.030771 4.588932 2.400734 0.000000 40 H 5.012735 6.203723 5.973796 4.938234 0.000000 41 H 4.425030 6.191361 4.726528 2.496964 4.284237 42 H 6.213071 6.990962 4.555223 5.339203 4.216691 43 H 6.831243 5.669363 6.558957 8.232600 9.327566 44 H 7.099283 8.264028 3.743434 4.593971 6.582514 45 H 7.975082 6.751391 7.385589 9.197418 11.157997 46 H 5.407599 4.834104 4.361590 5.890335 9.428245 47 H 9.673628 8.510790 8.750564 10.620951 13.245266 48 H 7.710660 7.101391 6.423425 7.945963 11.846196 41 42 43 44 45 41 H 0.000000 42 H 6.129728 0.000000 43 H 10.390225 7.451947 0.000000 44 H 5.497811 4.153381 9.283170 0.000000 45 H 11.556149 9.167787 2.260228 10.223813 0.000000 46 H 8.356579 8.027131 4.769050 7.687986 4.279918 47 H 13.081595 11.124358 4.703255 11.485145 2.451355 48 H 10.378819 10.227678 6.322890 9.316576 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2475098339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2076779059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000003430 -0.000002027 2 9 0.000000199 -0.000003850 -0.000001195 3 9 0.000000220 -0.000000440 -0.000001626 4 8 -0.000000192 0.000001616 0.000000562 5 7 -0.000000776 -0.000001964 0.000002604 6 7 0.000000253 0.000000214 -0.000001060 7 7 -0.000001196 -0.000000027 0.000003832 8 7 -0.000001551 -0.000002485 0.000004653 9 7 -0.000000216 0.000005638 0.000001771 10 6 0.000000123 -0.000000325 -0.000000273 11 6 0.000000659 -0.000000805 -0.000002071 12 6 -0.000000337 -0.000002139 0.000001208 13 6 0.000000114 -0.000000361 -0.000000838 14 6 0.000000908 0.000001119 -0.000003454 15 6 0.000000400 -0.000001051 -0.000001979 16 6 0.000000704 -0.000001987 -0.000001046 17 6 0.000000006 0.000001346 -0.000000425 18 6 0.000000524 -0.000000520 -0.000001059 19 6 -0.000000155 -0.000002259 -0.000001459 20 6 0.000000510 0.000001401 -0.000000703 21 6 -0.000001029 -0.000003108 0.000003629 22 6 0.000000268 -0.000002489 -0.000001637 23 6 0.000000440 -0.000000344 -0.000001479 24 6 0.000000033 0.000000702 -0.000000434 25 6 -0.000000948 -0.000000869 0.000005296 26 6 -0.000000035 0.000000123 -0.000000464 27 6 0.000000055 0.000002628 0.000000267 28 6 -0.000000088 0.000001293 0.000000315 29 6 -0.000000120 0.000003978 0.000000550 30 6 -0.000000105 0.000003271 0.000000769 31 6 0.000000017 0.000004695 0.000001180 32 1 0.000000655 -0.000002068 -0.000002761 33 1 -0.000000484 -0.000001712 0.000001713 34 1 -0.000000323 -0.000003465 0.000000718 35 1 0.000000774 0.000002336 -0.000002780 36 1 0.000000983 0.000001351 -0.000003712 37 1 0.000001256 0.000000750 -0.000004830 38 1 -0.000000359 0.000001404 0.000001933 39 1 -0.000000009 0.000002635 0.000000158 40 1 0.000000322 -0.000003558 -0.000001786 41 1 0.000000240 0.000002664 -0.000000421 42 1 -0.000000979 -0.000004795 0.000002963 43 1 0.000000223 -0.000003524 -0.000001353 44 1 -0.000001620 0.000000293 0.000006324 45 1 0.000000176 -0.000001407 -0.000000798 46 1 0.000000145 0.000003218 -0.000000033 47 1 0.000000002 0.000000821 0.000000261 48 1 -0.000000047 0.000005485 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000077 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 3.64D-12 DEPred=-1.34D-11 R=-2.71D-01 Trust test=-2.71D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.95276520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13165 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00002 -0.00002 -0.90843 D31 1.24180 -0.00000 0.00000 -0.00002 -0.00002 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00002 -0.00002 -2.99094 D33 -2.96974 -0.00000 0.00000 -0.00002 -0.00002 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00002 -0.00002 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00002 -0.00002 1.23091 D36 1.18635 -0.00000 0.00000 -0.00002 -0.00002 1.18633 D37 -2.94663 -0.00000 0.00000 -0.00002 -0.00002 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00002 -0.00002 -0.89619 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00001 -0.00001 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12836 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 0.00000 -0.00003 -0.00003 1.85358 D64 -1.27816 -0.00000 0.00000 -0.00004 -0.00004 -1.27820 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00004 -0.00004 0.88050 D67 -0.17793 -0.00000 0.00000 -0.00003 -0.00003 -0.17797 D68 2.97348 -0.00000 0.00000 -0.00004 -0.00004 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 -0.00001 -0.00001 -3.03718 D90 0.10462 -0.00000 0.00000 -0.00002 -0.00002 0.10461 D91 0.10999 -0.00000 0.00000 -0.00002 -0.00002 0.10997 D92 -3.03141 -0.00000 0.00000 -0.00002 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13975 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.523388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589695 2.604823 2 9 0 -3.553220 -0.922608 1.742776 3 9 0 -6.929460 -0.949157 -1.488842 4 8 0 -0.781923 0.296198 -1.225473 5 7 0 -2.162987 1.985911 0.796617 6 7 0 1.557655 -1.052109 0.242965 7 7 0 -1.952326 2.722414 -0.314859 8 7 0 -3.770044 3.465072 0.788676 9 7 0 8.637578 0.813642 -1.740367 10 6 0 -1.499932 -0.193380 -0.121930 11 6 0 -0.867504 -1.557379 0.270768 12 6 0 -1.362028 0.809638 1.042978 13 6 0 -2.968105 -0.399160 -0.485151 14 6 0 -0.773070 -2.484126 -0.937953 15 6 0 0.486268 -1.378393 0.890783 16 6 0 -3.928671 -0.756623 0.453157 17 6 0 -3.409637 -0.235961 -1.795241 18 6 0 2.649085 -0.943719 1.072460 19 6 0 -5.261912 -0.947355 0.151693 20 6 0 -4.738693 -0.418086 -2.151163 21 6 0 -3.256444 2.432396 1.429542 22 6 0 2.388549 -1.197864 2.391560 23 6 0 -5.642519 -0.770710 -1.166605 24 6 0 3.943400 -0.573154 0.490916 25 6 0 -2.940987 3.596737 -0.270600 26 6 0 5.117477 -0.564189 1.250494 27 6 0 4.009624 -0.218126 -0.859925 28 6 0 6.324774 -0.207215 0.682287 29 6 0 5.212704 0.139650 -1.438562 30 6 0 6.379311 0.147838 -0.669347 31 6 0 7.625314 0.515385 -1.260778 32 1 0 -1.527370 -1.994830 1.021254 33 1 0 -0.315949 1.101876 1.117561 34 1 0 -1.683452 0.381059 1.987354 35 1 0 -0.090129 -2.060853 -1.669900 36 1 0 -1.751056 -2.613694 -1.398583 37 1 0 -0.399877 -3.460426 -0.633894 38 1 0 -1.005499 1.237572 -1.313747 39 1 0 -2.679799 0.034350 -2.543589 40 1 0 -5.973247 -1.219463 0.915792 41 1 0 -5.075222 -0.290662 -3.169006 42 1 0 -3.627243 1.983646 2.335878 43 1 0 3.062516 -1.175354 3.230309 44 1 0 -3.059336 4.354107 -1.027003 45 1 0 5.093027 -0.845588 2.293882 46 1 0 3.100971 -0.226731 -1.443287 47 1 0 7.228199 -0.204208 1.274663 48 1 0 5.256855 0.414140 -2.482602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425488 0.000000 3 F 8.713586 4.673655 0.000000 4 O 4.531185 4.239821 6.277936 0.000000 5 N 4.945532 3.359680 6.046256 2.975116 0.000000 6 N 2.557851 5.327969 8.662614 3.073739 4.835212 7 N 5.860507 4.481395 6.295278 2.843516 1.349886 8 N 7.010910 4.495449 5.886801 4.798690 2.184174 9 N 9.332349 12.796969 15.668548 9.447744 11.156285 10 C 3.792619 2.867908 5.649728 1.404646 2.456151 11 C 2.831935 3.127749 6.341409 2.383655 3.809159 12 C 3.549308 2.879535 6.363943 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824838 14 C 3.953271 4.165800 6.368732 2.795165 4.992177 15 C 1.744968 4.153444 7.799992 2.981796 4.283218 16 C 5.204054 1.353378 3.579548 3.718636 3.279801 17 C 6.195070 3.606892 3.604398 2.740932 3.634361 18 C 2.534874 6.238458 9.915081 4.311579 5.640466 19 C 6.511878 2.334906 2.339247 4.849052 4.315473 20 C 7.345990 4.101542 2.349503 4.125910 4.593786 21 C 5.787707 3.382639 5.782985 4.211377 1.339997 22 C 1.711771 5.983419 10.096765 5.036571 5.778992 23 C 7.455134 3.585072 1.338618 4.976660 4.853899 24 C 3.973641 7.608455 11.058024 5.102004 6.627988 25 C 6.977596 4.985278 6.169051 4.057942 2.083026 26 C 4.699343 8.692054 12.360455 6.455510 7.727495 27 C 4.960116 8.029132 10.981507 4.832916 6.760402 28 C 6.069808 9.960481 13.451356 7.375508 8.767266 29 C 6.275437 9.385666 12.190987 6.000456 7.924994 30 C 6.751812 10.277129 13.379027 7.184328 8.859933 31 C 8.175441 11.663995 14.630049 8.410168 10.109706 32 H 2.791837 2.402983 6.047858 3.294280 4.037421 33 H 3.250069 3.869025 7.398554 2.521122 2.072697 34 H 3.180967 2.292466 6.432263 3.337996 2.055081 35 H 4.379226 4.993491 6.931456 2.496354 5.172692 36 H 4.822959 3.996962 5.440101 3.071914 5.113213 37 H 3.908834 4.693895 7.047897 3.822061 5.900635 38 H 5.136264 4.527648 6.317101 0.971578 2.520600 39 H 6.388339 4.477897 4.487693 2.325495 3.902904 40 H 6.928417 2.574598 2.601859 5.816535 4.980633 41 H 8.294219 5.180873 2.587424 4.749119 5.421260 42 H 5.646094 2.967079 5.842470 4.860715 2.124471 43 H 2.444568 6.785617 11.052653 6.066232 6.574370 44 H 7.932401 5.979910 6.581472 4.657534 3.120478 45 H 4.431103 8.664136 12.603965 6.942952 7.931515 46 H 4.882446 7.410364 10.056516 3.923999 6.133694 47 H 6.770410 10.815463 14.444072 8.406137 9.655026 48 H 7.094788 9.861954 12.302537 6.169370 8.263038 6 7 8 9 10 6 N 0.000000 7 N 5.184414 0.000000 8 N 7.006219 2.252428 0.000000 9 N 7.585508 10.854564 12.937358 0.000000 10 C 3.196780 2.956981 4.400783 10.315160 0.000000 11 C 2.477391 4.453810 5.823915 10.000649 1.553921 12 C 3.553965 2.418860 3.593681 10.379746 1.543397 13 C 4.630227 3.287101 4.147052 11.736197 1.526371 14 C 2.979517 5.374658 6.881575 10.003971 2.538058 15 C 1.293832 4.921070 6.448703 8.841483 2.524843 16 C 5.498297 4.074246 4.237976 12.852544 2.558660 17 C 5.430872 3.614868 4.528153 12.092976 2.539440 18 C 1.375147 6.044681 7.792509 6.845608 4.382228 19 C 6.820982 4.963691 4.701162 14.137780 3.846536 20 C 6.765932 4.582422 4.965869 13.439142 3.828558 21 C 6.060139 2.197218 1.319437 12.415170 3.519531 22 C 2.308266 6.444880 7.889263 7.756890 4.737816 23 C 7.342246 5.152175 5.027041 14.379170 4.311112 24 C 2.445947 6.802178 8.711668 5.379324 5.490872 25 C 6.489476 1.320549 1.351569 11.998708 4.057552 26 C 3.731691 7.951994 9.769149 4.820246 6.768394 27 C 2.814968 6.669986 8.763964 4.822622 5.558818 28 C 4.861303 8.836708 10.742549 3.501494 7.865937 29 C 4.196094 7.698768 9.834063 3.503585 6.848643 30 C 5.051787 8.727559 10.776794 2.586531 7.905603 31 C 6.444747 9.874053 11.948017 1.159155 9.223309 32 H 3.318409 4.921196 5.907133 10.901386 2.133740 33 H 2.985793 2.712139 4.198051 9.403003 2.148451 34 H 3.949891 3.294604 3.911756 10.982108 2.193796 35 H 2.718789 5.308818 7.079705 9.189155 2.805568 36 H 4.010087 5.448762 6.768443 10.944732 2.747876 37 H 3.225028 6.382741 7.832257 10.058207 3.485085 38 H 3.773029 2.024602 4.126094 9.661814 1.926789 39 H 5.186646 3.566811 4.905353 11.372576 2.703402 40 H 7.562750 5.763739 5.178333 14.988826 4.705344 41 H 7.497760 5.193963 5.610016 13.831174 4.698599 42 H 6.362331 3.221418 2.146823 12.977308 3.912252 43 H 3.347241 7.273888 8.612724 7.729491 5.746104 44 H 7.221952 2.096436 2.142937 12.241796 4.891885 45 H 4.092404 8.317041 9.970029 5.620680 7.051853 46 H 2.430333 5.958743 8.113071 5.641334 4.787004 47 H 5.825668 9.765948 11.604359 3.480340 8.839166 48 H 4.823140 7.873978 10.074441 3.484222 7.183037 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061093 0.000000 15 C 1.499717 2.868247 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857107 4.479933 17 C 3.532277 3.652598 1.392092 3.569408 4.868054 18 C 3.658645 4.377689 5.854530 4.257436 2.213533 19 C 4.438145 4.369269 2.442875 4.868131 5.811507 20 C 4.706362 4.807464 2.431242 4.633203 6.121752 21 C 4.792504 2.524201 3.430292 5.995363 5.368451 22 C 3.902421 4.462685 6.132466 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167167 6.493393 24 C 4.915481 5.510395 6.982255 5.285695 3.572124 25 C 5.581874 3.462156 4.001745 6.490156 6.151976 26 C 6.145428 6.626798 8.271417 6.570693 4.715975 27 C 5.182513 5.790680 6.990131 5.292920 4.101858 28 C 7.329471 7.762152 9.367889 7.628164 5.958463 29 C 6.539927 7.059322 8.253784 6.554716 5.483567 30 C 7.503860 7.956027 9.365219 7.626004 6.284214 31 C 8.875243 9.282574 10.661075 8.923796 7.692957 32 H 1.090878 2.809422 2.625097 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158547 2.616623 34 H 2.714771 1.085744 2.893503 4.194700 3.000971 35 H 2.150346 4.149355 3.528115 1.086882 2.712025 36 H 2.164070 4.222767 2.686954 1.088772 3.431149 37 H 2.158397 4.687332 3.998658 1.088525 2.728507 38 H 3.215817 2.421651 2.686501 3.747837 3.732103 39 H 3.706564 3.898853 2.123256 3.543501 4.880034 40 H 5.157408 5.039521 3.415613 5.663708 6.461518 41 H 5.580457 5.721825 3.413911 5.319529 6.971026 42 H 4.941629 2.860260 3.751058 6.230992 5.505686 43 H 4.934560 5.319887 7.125694 5.813692 3.485923 44 H 6.436925 4.441727 4.784922 7.210851 7.007908 45 H 6.334632 6.780285 8.538394 6.894974 4.845080 46 H 4.522986 5.212862 6.146661 4.512138 3.689293 47 H 8.269176 8.652951 10.348892 8.608949 6.854175 48 H 6.998264 7.509710 8.503013 6.866286 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609495 6.740382 0.000000 19 C 1.380141 2.779848 7.964402 0.000000 20 C 2.748314 1.387890 8.077580 2.420130 0.000000 21 C 3.402214 4.188416 6.811824 4.132495 4.810796 22 C 6.622640 7.216199 1.368392 7.975544 8.487754 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874299 7.707617 1.466548 9.219157 9.076528 25 C 4.522288 4.151354 7.325876 5.119941 4.784043 26 C 9.083258 9.060680 2.503737 10.444420 10.427690 27 C 8.064161 7.478005 2.472177 9.355026 8.845356 28 C 10.270710 10.044786 3.768999 11.622419 11.422487 29 C 9.377987 8.637886 3.748474 10.650261 9.992456 30 C 10.408293 9.860955 4.259105 11.721417 11.230586 31 C 11.749474 11.073406 5.686460 13.046657 12.431123 32 H 2.760822 3.816961 4.306998 3.974939 4.781521 33 H 4.116699 4.454787 3.602488 5.440110 5.705743 34 H 2.947726 4.203386 4.622007 4.235529 5.205810 35 H 4.576329 3.790128 4.033835 5.595124 4.953730 36 H 3.408763 2.926063 5.315648 4.184035 3.783259 37 H 4.576529 4.561201 4.305999 5.529200 5.512101 38 H 3.955212 2.860598 4.879344 5.003846 4.168838 39 H 3.341528 1.079701 6.513788 3.859481 2.144234 40 H 2.146752 3.858636 8.628163 1.078836 3.401844 41 H 3.827762 2.159721 8.836370 3.390153 1.079580 42 H 3.338348 4.694694 7.039744 4.004194 5.209335 43 H 7.534229 8.247871 2.209275 8.878398 9.507500 44 H 5.391306 4.667079 8.066026 5.860560 5.182451 45 H 9.207998 9.454516 2.733927 10.574691 10.798329 46 H 7.300216 6.520121 2.654666 8.544066 7.873883 47 H 11.200705 11.071986 4.642849 12.562492 12.449439 48 H 9.714075 8.717980 4.613319 10.928753 10.035608 21 22 23 24 25 21 C 0.000000 22 C 6.780134 0.000000 23 C 4.763740 8.794376 0.000000 24 C 7.858251 2.533826 9.730172 0.000000 25 C 2.084631 7.647172 5.213031 8.084719 0.000000 26 C 8.895738 3.025001 11.030074 1.398391 9.195971 27 C 8.066143 3.762968 9.672810 1.398285 7.950564 28 C 9.966226 4.404188 12.122377 2.416914 10.061429 29 C 9.230882 4.943140 10.896723 2.417045 8.932987 30 C 10.122861 5.206367 12.067120 2.792795 9.945947 31 C 11.372133 6.610485 13.330352 4.220170 11.050877 32 H 4.770402 4.224608 4.818677 5.677301 5.910400 33 H 3.242550 3.771762 6.090677 4.619574 3.878421 34 H 2.644512 4.386066 5.191170 5.900112 4.125571 35 H 6.310418 4.835706 5.722482 4.811625 6.487970 36 H 5.977249 5.788444 4.312063 6.337258 6.423218 37 H 6.866083 4.695517 5.916388 5.335315 7.509512 38 H 3.744328 5.583924 5.055374 5.570201 3.224892 39 H 4.676421 7.180682 3.364805 7.310543 4.233828 40 H 4.580505 8.491053 2.155722 9.946764 5.813597 41 H 5.645320 9.351512 2.135856 9.737061 5.297885 42 H 1.077179 6.805502 4.890317 8.200960 3.141137 43 H 7.495858 1.076215 9.760852 2.939877 8.430378 44 H 3.125130 8.496494 5.740738 8.695993 1.076922 45 H 9.011434 2.729074 11.279740 2.155586 9.531852 46 H 7.465978 4.019539 8.764764 2.137951 7.245644 47 H 10.812188 5.065277 13.112440 3.397099 10.965736 48 H 9.584075 5.880748 11.042286 3.397311 9.067882 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111776 8.060188 7.485673 8.364494 33 H 5.684678 4.935933 6.782505 6.166494 6.994979 34 H 6.905730 6.393523 8.135167 7.704035 8.492385 35 H 6.155312 4.567240 7.079530 5.745936 6.908913 36 H 7.641651 6.262134 8.679872 7.488421 8.617465 37 H 6.510015 5.477891 7.585291 6.716331 7.679728 38 H 6.878409 5.241800 7.733334 6.315620 7.492542 39 H 8.691998 6.902669 9.568018 7.970181 9.251656 40 H 11.115106 10.188894 12.341818 11.511545 12.528682 41 H 11.112961 9.373982 12.033259 10.441313 11.732301 42 H 9.172768 8.566370 10.323608 9.787308 10.608143 43 H 2.918228 4.306195 4.251121 5.305742 5.287654 44 H 9.810041 8.420417 10.573024 9.292883 10.339665 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761171 0.000000 33 H 8.310483 3.326621 0.000000 34 H 9.860098 2.569545 1.773748 0.000000 35 H 8.144474 3.051610 4.221823 4.677298 0.000000 36 H 9.885668 2.507715 4.711260 4.520806 1.771418 37 H 8.977959 2.481678 4.887662 4.824470 1.768631 38 H 8.661136 4.021567 2.530840 3.477140 3.441563 39 H 10.395785 4.260724 4.486805 4.652135 3.443777 40 H 13.880490 4.514215 6.118361 4.702367 6.481112 41 H 12.868359 5.748888 6.554731 6.208330 5.498367 42 H 11.904275 4.686788 3.636824 2.543241 6.701895 43 H 6.621751 5.159314 4.589500 5.146997 5.893669 44 H 11.355711 6.844800 4.764697 5.173443 7.097973 45 H 4.571688 6.838859 5.867996 6.893424 6.637285 46 H 4.588434 5.533685 4.471966 5.918565 3.687612 47 H 2.665328 8.940388 7.657983 8.959241 8.104043 48 H 2.666965 8.006613 6.670105 8.255269 5.947799 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923685 4.785411 0.000000 39 H 3.030798 4.588947 2.400737 0.000000 40 H 5.012695 6.203700 5.973808 4.938234 0.000000 41 H 4.425037 6.191368 4.726535 2.496964 4.284237 42 H 6.213035 6.990948 4.555210 5.339157 4.216667 43 H 6.831247 5.669372 6.558918 8.232586 9.327591 44 H 7.099290 8.264029 3.743429 4.593951 6.582553 45 H 7.975084 6.751388 7.385565 9.197404 11.158017 46 H 5.407564 4.834028 4.361658 5.890342 9.428266 47 H 9.673618 8.510763 8.750564 10.620941 13.245290 48 H 7.710622 7.101309 6.423499 7.945970 11.846220 41 42 43 44 45 41 H 0.000000 42 H 6.129670 0.000000 43 H 10.390221 7.451991 0.000000 44 H 5.497804 4.153381 9.283142 0.000000 45 H 11.556140 9.167849 2.260225 10.223803 0.000000 46 H 8.356573 8.027249 4.769052 7.688092 4.279919 47 H 13.081583 11.124456 4.703253 11.485177 2.451354 48 H 10.378811 10.227820 6.322893 9.316713 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624082 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458636563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060317264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3155 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1327 227. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000003540 -0.000002135 2 9 0.000000193 -0.000003772 -0.000001525 3 9 0.000000550 -0.000000398 -0.000001505 4 8 -0.000000018 0.000001331 0.000000555 5 7 -0.000000649 -0.000001883 0.000002974 6 7 0.000000460 0.000000201 -0.000001408 7 7 -0.000000984 -0.000000426 0.000004100 8 7 -0.000001140 -0.000002380 0.000005126 9 7 -0.000000245 0.000005701 0.000001770 10 6 -0.000000014 -0.000000420 -0.000000306 11 6 0.000000412 -0.000000620 -0.000002130 12 6 -0.000000427 -0.000001843 0.000001288 13 6 0.000000144 -0.000000399 -0.000000443 14 6 0.000000931 0.000000973 -0.000003444 15 6 0.000000459 -0.000001154 -0.000001636 16 6 -0.000000110 -0.000002211 -0.000001095 17 6 0.000000215 0.000001280 -0.000000322 18 6 -0.000000003 -0.000000602 -0.000001074 19 6 0.000000689 -0.000002074 -0.000001419 20 6 0.000000071 0.000001302 -0.000000649 21 6 -0.000001125 -0.000003376 0.000003382 22 6 0.000000343 -0.000002568 -0.000001353 23 6 0.000000134 -0.000000418 -0.000001273 24 6 0.000000224 0.000000777 -0.000000411 25 6 -0.000001689 -0.000000698 0.000005047 26 6 0.000000158 0.000000033 -0.000000334 27 6 0.000000099 0.000002782 -0.000000111 28 6 0.000000057 0.000001351 0.000000211 29 6 -0.000000027 0.000003966 0.000000643 30 6 -0.000000039 0.000003315 0.000000647 31 6 -0.000000240 0.000004562 0.000001376 32 1 0.000000606 -0.000001979 -0.000002816 33 1 -0.000000525 -0.000001716 0.000001732 34 1 -0.000000289 -0.000003521 0.000000587 35 1 0.000000849 0.000002395 -0.000002835 36 1 0.000001016 0.000001378 -0.000003648 37 1 0.000001271 0.000000781 -0.000004822 38 1 -0.000000481 0.000001580 0.000001815 39 1 0.000000144 0.000002667 0.000000016 40 1 0.000000359 -0.000003476 -0.000001996 41 1 0.000000226 0.000002677 -0.000000599 42 1 -0.000000828 -0.000004599 0.000002728 43 1 0.000000212 -0.000003483 -0.000001368 44 1 -0.000001553 0.000000379 0.000006171 45 1 0.000000133 -0.000001421 -0.000000805 46 1 0.000000121 0.000003204 0.000000023 47 1 -0.000000036 0.000000836 0.000000229 48 1 -0.000000059 0.000005503 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000062 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 3.87D-11 DEPred=-2.52D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.01847659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Quartic linear search produced a step of -0.82151. Iteration 1 RMS(Cart)= 0.00004653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 -0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00002 -0.79570 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01573 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00002 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00002 1.96349 D14 -2.24634 0.00000 0.00001 0.00000 0.00002 -2.24632 D15 -0.17692 0.00000 0.00001 0.00000 0.00002 -0.17690 D16 -0.02215 -0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00001 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 0.00000 0.00002 -0.90841 D31 1.24178 0.00000 0.00001 0.00000 0.00002 1.24179 D32 -2.99094 0.00000 0.00001 0.00000 0.00002 -2.99093 D33 -2.96976 0.00000 0.00001 0.00000 0.00002 -2.96975 D34 -0.81956 0.00000 0.00002 0.00000 0.00002 -0.81954 D35 1.23091 0.00000 0.00001 0.00000 0.00002 1.23092 D36 1.18633 0.00000 0.00001 0.00000 0.00002 1.18635 D37 -2.94665 -0.00000 0.00001 0.00000 0.00002 -2.94663 D38 -0.89619 0.00000 0.00001 0.00000 0.00002 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00001 0.00000 0.00001 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00001 0.00000 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00001 -0.00000 0.00001 -3.03395 D49 0.10962 0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00001 -0.00000 0.00001 1.19063 D51 -1.94898 0.00000 0.00001 -0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00001 -0.00000 0.00001 -0.93015 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12836 0.00000 0.00000 0.00000 0.00001 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00001 -0.97009 D56 -3.06618 0.00000 0.00000 0.00000 0.00001 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00001 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00001 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85358 0.00000 0.00003 0.00000 0.00003 1.85361 D64 -1.27820 0.00000 0.00003 0.00000 0.00003 -1.27816 D65 -2.27090 0.00000 0.00003 0.00000 0.00003 -2.27087 D66 0.88050 0.00000 0.00003 0.00000 0.00003 0.88054 D67 -0.17797 0.00000 0.00003 0.00000 0.00003 -0.17793 D68 2.97344 0.00000 0.00003 0.00000 0.00003 2.97348 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00001 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03718 0.00000 0.00001 0.00001 0.00002 -3.03717 D90 0.10461 0.00000 0.00001 0.00000 0.00002 0.10462 D91 0.10997 0.00000 0.00002 0.00001 0.00002 0.10999 D92 -3.03143 0.00000 0.00002 0.00000 0.00002 -3.03141 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.944649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589761 2.604811 2 9 0 -3.553205 -0.922563 1.742790 3 9 0 -6.929478 -0.949129 -1.488793 4 8 0 -0.781925 0.296158 -1.225508 5 7 0 -2.162946 1.985910 0.796584 6 7 0 1.557645 -1.052120 0.242965 7 7 0 -1.952307 2.722390 -0.314910 8 7 0 -3.769982 3.465095 0.788665 9 7 0 8.637550 0.813737 -1.740327 10 6 0 -1.499926 -0.193398 -0.121950 11 6 0 -0.867512 -1.557400 0.270759 12 6 0 -1.361994 0.809632 1.042945 13 6 0 -2.968106 -0.399165 -0.485153 14 6 0 -0.773084 -2.484157 -0.937956 15 6 0 0.486259 -1.378424 0.890777 16 6 0 -3.928667 -0.756596 0.453172 17 6 0 -3.409648 -0.235987 -1.795242 18 6 0 2.649075 -0.943743 1.072461 19 6 0 -5.261913 -0.947316 0.151725 20 6 0 -4.738711 -0.418101 -2.151147 21 6 0 -3.256378 2.432422 1.429533 22 6 0 2.388540 -1.197917 2.391556 23 6 0 -5.642532 -0.770692 -1.166573 24 6 0 3.943386 -0.573155 0.490925 25 6 0 -2.940954 3.596728 -0.270639 26 6 0 5.117468 -0.564219 1.250497 27 6 0 4.009602 -0.218074 -0.859903 28 6 0 6.324760 -0.207220 0.682298 29 6 0 5.212679 0.139727 -1.438532 30 6 0 6.379290 0.147887 -0.669322 31 6 0 7.625289 0.515460 -1.260744 32 1 0 -1.527385 -1.994839 1.021245 33 1 0 -0.315911 1.101859 1.117508 34 1 0 -1.683408 0.381065 1.987330 35 1 0 -0.090133 -2.060899 -1.669901 36 1 0 -1.751068 -2.613715 -1.398590 37 1 0 -0.399906 -3.460460 -0.633887 38 1 0 -1.005500 1.237531 -1.313797 39 1 0 -2.679814 0.034299 -2.543602 40 1 0 -5.973246 -1.219398 0.915836 41 1 0 -5.075247 -0.290694 -3.168989 42 1 0 -3.627157 1.983693 2.335889 43 1 0 3.062508 -1.175420 3.230305 44 1 0 -3.059314 4.354086 -1.027052 45 1 0 5.093023 -0.845662 2.293874 46 1 0 3.100946 -0.226658 -1.443260 47 1 0 7.228189 -0.204235 1.274669 48 1 0 5.256825 0.414257 -2.482562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425478 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531214 4.239819 6.277935 0.000000 5 N 4.945559 3.359664 6.046258 2.975120 0.000000 6 N 2.557851 5.327949 8.662612 3.073735 4.835174 7 N 5.860546 4.481371 6.295258 2.843516 1.349886 8 N 7.010930 4.495430 5.886816 4.798702 2.184174 9 N 9.332348 12.796927 15.668545 9.447720 11.156192 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341407 2.383656 3.809158 12 C 3.549334 2.879529 6.363946 2.397084 1.444246 13 C 4.968423 2.362205 4.123375 2.410599 2.824839 14 C 3.953258 4.165819 6.368746 2.795160 4.992179 15 C 1.744967 4.153433 7.799987 2.981807 4.283211 16 C 5.204049 1.353377 3.579548 3.718635 3.279793 17 C 6.195074 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238434 9.915075 4.311585 5.640435 19 C 6.511867 2.334906 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593795 21 C 5.787720 3.382626 5.783007 4.211388 1.339997 22 C 1.711771 5.983398 10.096755 5.036592 5.778989 23 C 7.455126 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608425 11.058020 5.102000 6.627936 25 C 6.977629 4.985252 6.169039 4.057949 2.083026 26 C 4.699344 8.692026 12.360451 6.455515 7.727458 27 C 4.960115 8.029095 10.981503 4.832890 6.760314 28 C 6.069808 9.960449 13.451353 7.375505 8.767213 29 C 6.275436 9.385627 12.190985 6.000427 7.924896 30 C 6.751811 10.277091 13.379024 7.184311 8.859853 31 C 8.175441 11.663955 14.630047 8.410147 10.109618 32 H 2.791834 2.402987 6.047843 3.294280 4.037421 33 H 3.250114 3.869022 7.398555 2.521120 2.072698 34 H 3.180975 2.292463 6.432270 3.337995 2.055081 35 H 4.379212 4.993509 6.931484 2.496353 5.172694 36 H 4.822949 3.996994 5.440120 3.071898 5.113216 37 H 3.908809 4.693911 7.047904 3.822059 5.900636 38 H 5.136305 4.527641 6.317089 0.971578 2.520607 39 H 6.388348 4.477896 4.487694 2.325495 3.902920 40 H 6.928402 2.574599 2.601858 5.816535 4.980623 41 H 8.294218 5.180873 2.587425 4.749119 5.421273 42 H 5.646093 2.967079 5.842513 4.860727 2.124471 43 H 2.444568 6.785594 11.052641 6.066257 6.574372 44 H 7.932438 5.979881 6.581448 4.657539 3.120478 45 H 4.431104 8.664114 12.603960 6.942968 7.931504 46 H 4.882444 7.410325 10.056512 3.923957 6.133589 47 H 6.770411 10.815433 14.444069 8.406140 9.654984 48 H 7.094787 9.861912 12.302535 6.169329 8.262922 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006184 2.252428 0.000000 9 N 7.585507 10.854485 12.937246 0.000000 10 C 3.196765 2.956975 4.400789 10.315129 0.000000 11 C 2.477391 4.453806 5.823917 10.000648 1.553920 12 C 3.553924 2.418860 3.593681 10.379667 1.543397 13 C 4.630218 3.287086 4.147062 11.736176 1.526371 14 C 2.979530 5.374652 6.881585 10.003996 2.538059 15 C 1.293832 4.921073 6.448696 8.841482 2.524843 16 C 5.498285 4.074223 4.237972 12.852517 2.558660 17 C 5.430871 3.614861 4.528181 12.092970 2.539440 18 C 1.375147 6.044670 7.792475 6.845608 4.382219 19 C 6.820973 4.963666 4.701161 14.137759 3.846536 20 C 6.765932 4.582411 4.965898 13.439142 3.828558 21 C 6.060098 2.197218 1.319437 12.415058 3.519539 22 C 2.308266 6.444899 7.889254 7.756889 4.737821 23 C 7.342243 5.152156 5.027056 14.379163 4.311112 24 C 2.445947 6.802145 8.711610 5.379324 5.490854 25 C 6.489450 1.320549 1.351569 11.998616 4.057552 26 C 3.731690 7.951982 9.769105 4.820246 6.768384 27 C 2.814968 6.669910 8.763871 4.822622 5.558785 28 C 4.861302 8.836678 10.742487 3.501494 7.865922 29 C 4.196094 7.698682 9.833955 3.503585 6.848608 30 C 5.051786 8.727496 10.776702 2.586531 7.905576 31 C 6.444746 9.873980 11.947913 1.159155 9.223279 32 H 3.318411 4.921190 5.907132 10.901389 2.133738 33 H 2.985743 2.712146 4.198050 9.402909 2.148450 34 H 3.949842 3.294604 3.911755 10.982022 2.193795 35 H 2.718797 5.308818 7.079720 9.189175 2.805571 36 H 4.010095 5.448749 6.768458 10.944752 2.747875 37 H 3.225055 6.382736 7.832265 10.058260 3.485085 38 H 3.773025 2.024605 4.126106 9.661777 1.926788 39 H 5.186648 3.566815 4.905388 11.372577 2.703401 40 H 7.562741 5.763712 5.178322 14.988802 4.705344 41 H 7.497763 5.193958 5.610053 13.831184 4.698599 42 H 6.362284 3.221417 2.146823 12.977186 3.912264 43 H 3.347241 7.273915 8.612717 7.729490 5.746111 44 H 7.221933 2.096436 2.142938 12.241710 4.891882 45 H 4.092402 8.317056 9.970011 5.620680 7.051853 46 H 2.430333 5.958643 8.112963 5.641334 4.786960 47 H 5.825667 9.765931 11.604307 3.480340 8.839155 48 H 4.823141 7.873866 10.074312 3.484221 7.182995 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845096 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857125 4.479927 17 C 3.532272 3.652603 1.392092 3.569409 4.868054 18 C 3.658645 4.377655 5.854523 4.257443 2.213533 19 C 4.438145 4.369268 2.442874 4.868150 5.811501 20 C 4.706358 4.807470 2.431242 4.633208 6.121750 21 C 4.792506 2.524201 3.430307 5.995374 5.368439 22 C 3.902421 4.462680 6.132464 4.768221 2.429731 23 C 5.048330 5.069753 2.784766 5.167180 6.493389 24 C 4.915481 5.510343 6.982243 5.285709 3.572124 25 C 5.581873 3.462156 4.001739 6.490157 6.151976 26 C 6.145427 6.626761 8.271410 6.570699 4.715975 27 C 5.182512 5.790601 6.990110 5.292949 4.101858 28 C 7.329470 7.762103 9.367878 7.628175 5.958462 29 C 6.539926 7.059237 8.253761 6.554746 5.483566 30 C 7.503859 7.955956 9.365201 7.626026 6.284214 31 C 8.875242 9.282499 10.661055 8.923820 7.692957 32 H 1.090878 2.809427 2.625087 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714765 1.085744 2.893506 4.194698 3.000948 35 H 2.150346 4.149350 3.528132 1.086882 2.712023 36 H 2.164070 4.222768 2.686965 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215819 2.421656 2.686493 3.747831 3.732118 39 H 3.706557 3.898860 2.123256 3.543493 4.880037 40 H 5.157410 5.039520 3.415613 5.663730 6.461511 41 H 5.580452 5.721831 3.413911 5.319530 6.971026 42 H 4.941633 2.860260 3.751084 6.231010 5.505667 43 H 4.934560 5.319887 7.125693 5.813687 3.485923 44 H 6.436923 4.441727 4.784911 7.210850 7.007912 45 H 6.334631 6.780270 8.538392 6.894969 4.845079 46 H 4.522985 5.212767 6.146635 4.512177 3.689292 47 H 8.269176 8.652911 10.348884 8.608955 6.854174 48 H 6.998264 7.509612 8.502987 6.866324 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740383 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188445 6.811781 4.132504 4.810828 22 C 6.622628 7.216203 1.368392 7.975530 8.487754 23 C 2.358199 2.380525 8.590340 1.383466 1.382244 24 C 7.874281 7.707617 1.466548 9.219143 9.076530 25 C 4.522268 4.151361 7.325859 5.119920 4.784046 26 C 9.083242 9.060682 2.503737 10.444406 10.427693 27 C 8.064137 7.477998 2.472177 9.355009 8.845355 28 C 10.270691 10.044787 3.769000 11.622403 11.422490 29 C 9.377961 8.637878 3.748474 10.650242 9.992454 30 C 10.408269 9.860952 4.259104 11.721399 11.230587 31 C 11.749449 11.073401 5.686460 13.046638 12.431124 32 H 2.760816 3.816945 4.306999 3.974930 4.781504 33 H 4.116698 4.454790 3.602451 5.440109 5.705746 34 H 2.947728 4.203393 4.621959 4.235533 5.205817 35 H 4.576352 3.790145 4.033837 5.595150 4.953752 36 H 3.408790 2.926056 5.315652 4.184065 3.783261 37 H 4.576541 4.561197 4.306016 5.529213 5.512100 38 H 3.955203 2.860590 4.879354 5.003835 4.168829 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858636 8.628147 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338370 4.694734 7.039689 4.004224 5.209382 43 H 7.534216 8.247876 2.209275 8.878382 9.507501 44 H 5.391281 4.667079 8.066018 5.860531 5.182445 45 H 9.207986 9.454522 2.733926 10.574679 10.798333 46 H 7.300189 6.520109 2.654665 8.544047 7.873879 47 H 11.200688 11.071989 4.642849 12.562477 12.449443 48 H 9.714046 8.717969 4.613318 10.928733 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763763 8.794369 0.000000 24 C 7.858186 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213020 8.084680 0.000000 26 C 8.895685 3.025002 11.030070 1.398391 9.195950 27 C 8.066047 3.762967 9.672803 1.398286 7.950483 28 C 9.966157 4.404188 12.122372 2.416914 10.061390 29 C 9.230773 4.943139 10.896716 2.417045 8.932892 30 C 10.122766 5.206366 12.067114 2.792794 9.945874 31 C 11.372028 6.610484 13.330346 4.220170 11.050793 32 H 4.770404 4.224608 4.818663 5.677303 5.910394 33 H 3.242546 3.771767 6.090678 4.619512 3.878425 34 H 2.644511 4.386040 5.191176 5.900049 4.125571 35 H 6.310431 4.835699 5.722509 4.811634 6.487978 36 H 5.977268 5.788441 4.312082 6.337268 6.423216 37 H 6.866090 4.695513 5.916394 5.335347 7.509512 38 H 3.744339 5.583956 5.055363 5.570196 3.224899 39 H 4.676454 7.180694 3.364805 7.310550 4.233847 40 H 4.580507 8.491035 2.155722 9.946747 5.813569 41 H 5.645357 9.351515 2.135856 9.737068 5.297895 42 H 1.077179 6.805465 4.890359 8.200884 3.141137 43 H 7.495841 1.076215 9.760843 2.939877 8.430395 44 H 3.125130 8.496514 5.740717 8.695963 1.076922 45 H 9.011405 2.729076 11.279736 2.155586 9.531859 46 H 7.465870 4.019537 8.764755 2.137951 7.245542 47 H 10.812127 5.065278 13.112436 3.397099 10.965709 48 H 9.583950 5.880747 11.042278 3.397311 9.067762 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800978 6.111779 8.060190 7.485676 8.364497 33 H 5.684638 4.935832 6.782448 6.166388 6.994894 34 H 6.905679 6.393440 8.135106 7.703947 8.492307 35 H 6.155312 4.567267 7.079535 5.745963 6.908930 36 H 7.641654 6.262157 8.679880 7.488445 8.617482 37 H 6.510033 5.477948 7.585318 6.716391 7.679774 38 H 6.878418 5.241761 7.733332 6.315575 7.492516 39 H 8.692009 6.902668 9.568026 7.970178 9.251659 40 H 11.115088 10.188874 12.341798 11.511524 12.528660 41 H 11.112970 9.373987 12.033268 10.441320 11.732310 42 H 9.172698 8.566269 10.323523 9.787194 10.608038 43 H 2.918230 4.306193 4.251122 5.305741 5.287654 44 H 9.810031 8.420342 10.572996 9.292794 10.339600 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310391 3.326631 0.000000 34 H 9.860015 2.569549 1.773748 0.000000 35 H 8.144493 3.051610 4.221808 4.677291 0.000000 36 H 9.885687 2.507717 4.711254 4.520812 1.771418 37 H 8.978009 2.481676 4.887657 4.824466 1.768631 38 H 8.661104 4.021567 2.530847 3.477145 3.441562 39 H 10.395787 4.260707 4.486809 4.652142 3.443785 40 H 13.880467 4.514210 6.118361 4.702371 6.481140 41 H 12.868368 5.748869 6.554734 6.208338 5.498387 42 H 11.904160 4.686795 3.636817 2.543240 6.701911 43 H 6.621750 5.159313 4.589512 5.146975 5.893660 44 H 11.355634 6.844792 4.764702 5.173443 7.097981 45 H 4.571688 6.838859 5.867984 6.893392 6.637274 46 H 4.588434 5.533688 4.471845 5.918473 3.687654 47 H 2.665327 8.940390 7.657939 8.959187 8.104043 48 H 2.666965 8.006617 6.669984 8.255172 5.947837 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923666 4.785409 0.000000 39 H 3.030775 4.588936 2.400732 0.000000 40 H 5.012730 6.203717 5.973797 4.938234 0.000000 41 H 4.425031 6.191362 4.726526 2.496964 4.284237 42 H 6.213067 6.990960 4.555222 5.339197 4.216690 43 H 6.831243 5.669365 6.558955 8.232599 9.327569 44 H 7.099281 8.264028 3.743433 4.593964 6.582517 45 H 7.975079 6.751387 7.385592 9.197418 11.158000 46 H 5.407594 4.834100 4.361595 5.890335 9.428246 47 H 9.673622 8.510783 8.750570 10.620952 13.245270 48 H 7.710653 7.101383 6.423434 7.945963 11.846198 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.390224 7.451952 0.000000 44 H 5.497806 4.153381 9.283169 0.000000 45 H 11.556149 9.167800 2.260229 10.223821 0.000000 46 H 8.356577 8.027141 4.769050 7.687994 4.279918 47 H 13.081594 11.124377 4.703255 11.485161 2.451355 48 H 10.378817 10.227694 6.322891 9.316594 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892387 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473093542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074774233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 -0.000003414 -0.000002054 2 9 0.000000196 -0.000003789 -0.000001343 3 9 0.000000356 -0.000000417 -0.000001605 4 8 -0.000000141 0.000001450 0.000000531 5 7 -0.000000805 -0.000001968 0.000002868 6 7 0.000000307 0.000000080 -0.000001274 7 7 -0.000001018 -0.000000239 0.000004032 8 7 -0.000001412 -0.000002495 0.000004884 9 7 -0.000000291 0.000005654 0.000001808 10 6 0.000000037 -0.000000366 -0.000000105 11 6 0.000000527 -0.000000691 -0.000002150 12 6 -0.000000439 -0.000002031 0.000001241 13 6 0.000000102 -0.000000479 -0.000000511 14 6 0.000000894 0.000001090 -0.000003443 15 6 0.000000426 -0.000001017 -0.000001848 16 6 0.000000211 -0.000002112 -0.000001263 17 6 0.000000132 0.000001367 -0.000000355 18 6 0.000000299 -0.000000492 -0.000000992 19 6 0.000000241 -0.000002142 -0.000001569 20 6 0.000000186 0.000001325 -0.000000708 21 6 -0.000000962 -0.000003263 0.000003432 22 6 0.000000261 -0.000002615 -0.000001456 23 6 0.000000419 -0.000000412 -0.000001077 24 6 0.000000110 0.000000713 -0.000000494 25 6 -0.000001306 -0.000000705 0.000005165 26 6 0.000000107 0.000000116 -0.000000401 27 6 0.000000095 0.000002673 0.000000072 28 6 -0.000000022 0.000001313 0.000000212 29 6 -0.000000035 0.000003975 0.000000628 30 6 -0.000000085 0.000003291 0.000000745 31 6 -0.000000064 0.000004640 0.000001228 32 1 0.000000701 -0.000002065 -0.000002770 33 1 -0.000000510 -0.000001733 0.000001689 34 1 -0.000000284 -0.000003415 0.000000612 35 1 0.000000809 0.000002365 -0.000002816 36 1 0.000000988 0.000001350 -0.000003693 37 1 0.000001269 0.000000754 -0.000004835 38 1 -0.000000368 0.000001528 0.000001911 39 1 0.000000107 0.000002663 0.000000031 40 1 0.000000417 -0.000003504 -0.000001920 41 1 0.000000218 0.000002683 -0.000000555 42 1 -0.000000898 -0.000004680 0.000002798 43 1 0.000000213 -0.000003503 -0.000001367 44 1 -0.000001612 0.000000365 0.000006232 45 1 0.000000158 -0.000001408 -0.000000762 46 1 0.000000129 0.000003230 -0.000000017 47 1 -0.000000025 0.000000827 0.000000252 48 1 -0.000000059 0.000005506 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000024 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.27D-12 DEPred=-2.94D-11 R= 7.72D-02 Trust test= 7.72D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.28278505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94663 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00001 -0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00002 -0.00002 -1.27818 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88054 -0.00000 0.00000 -0.00002 -0.00002 0.88052 D67 -0.17793 -0.00000 0.00000 -0.00002 -0.00002 -0.17795 D68 2.97348 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00000 0.00000 -3.03717 D90 0.10462 0.00000 0.00000 0.00000 0.00000 0.10463 D91 0.10999 -0.00000 0.00000 -0.00000 -0.00000 0.10999 D92 -3.03141 -0.00000 0.00000 -0.00000 -0.00000 -3.03141 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.471074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589715 2.604822 2 9 0 -3.553216 -0.922591 1.742782 3 9 0 -6.929465 -0.949151 -1.488826 4 8 0 -0.781923 0.296183 -1.225484 5 7 0 -2.162973 1.985912 0.796603 6 7 0 1.557652 -1.052114 0.242967 7 7 0 -1.952317 2.722406 -0.314878 8 7 0 -3.770023 3.465082 0.788666 9 7 0 8.637566 0.813678 -1.740354 10 6 0 -1.499930 -0.193386 -0.121936 11 6 0 -0.867507 -1.557386 0.270768 12 6 0 -1.362017 0.809637 1.042967 13 6 0 -2.968105 -0.399163 -0.485151 14 6 0 -0.773075 -2.484138 -0.937950 15 6 0 0.486265 -1.378403 0.890783 16 6 0 -3.928670 -0.756614 0.453163 17 6 0 -3.409640 -0.235973 -1.795241 18 6 0 2.649082 -0.943728 1.072461 19 6 0 -5.261912 -0.947342 0.151704 20 6 0 -4.738698 -0.418094 -2.151158 21 6 0 -3.256423 2.432407 1.429534 22 6 0 2.388547 -1.197881 2.391561 23 6 0 -5.642523 -0.770706 -1.166595 24 6 0 3.943395 -0.573155 0.490919 25 6 0 -2.940973 3.596735 -0.270618 26 6 0 5.117477 -0.564213 1.250491 27 6 0 4.009613 -0.218095 -0.859914 28 6 0 6.324771 -0.207229 0.682287 29 6 0 5.212692 0.139690 -1.438549 30 6 0 6.379303 0.147856 -0.669339 31 6 0 7.625304 0.515413 -1.260767 32 1 0 -1.527375 -1.994832 1.021254 33 1 0 -0.315937 1.101871 1.117544 34 1 0 -1.683439 0.381064 1.987346 35 1 0 -0.090131 -2.060871 -1.669897 36 1 0 -1.751061 -2.613703 -1.398581 37 1 0 -0.399887 -3.460438 -0.633886 38 1 0 -1.005497 1.237557 -1.313763 39 1 0 -2.679803 0.034329 -2.543593 40 1 0 -5.973247 -1.219440 0.915807 41 1 0 -5.075229 -0.290677 -3.169001 42 1 0 -3.627217 1.983664 2.335876 43 1 0 3.062514 -1.175374 3.230309 44 1 0 -3.059324 4.354101 -1.027025 45 1 0 5.093031 -0.845639 2.293872 46 1 0 3.100957 -0.226684 -1.443271 47 1 0 7.228200 -0.204240 1.274658 48 1 0 5.256838 0.414205 -2.482582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425487 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531195 4.239820 6.277936 0.000000 5 N 4.945542 3.359675 6.046257 2.975117 0.000000 6 N 2.557851 5.327963 8.662613 3.073737 4.835200 7 N 5.860521 4.481389 6.295275 2.843516 1.349886 8 N 7.010919 4.495443 5.886807 4.798693 2.184174 9 N 9.332349 12.796954 15.668545 9.447734 11.156251 10 C 3.792625 2.867907 5.649728 1.404646 2.456151 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549318 2.879533 6.363944 2.397084 1.444246 13 C 4.968422 2.362206 4.123375 2.410600 2.824839 14 C 3.953267 4.165806 6.368735 2.795164 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283216 16 C 5.204054 1.353378 3.579548 3.718636 3.279799 17 C 6.195072 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238452 9.915079 4.311580 5.640457 19 C 6.511876 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593790 21 C 5.787714 3.382635 5.782992 4.211380 1.339997 22 C 1.711771 5.983414 10.096762 5.036578 5.778993 23 C 7.455132 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608446 11.058022 5.102002 6.627971 25 C 6.977609 4.985271 6.169050 4.057944 2.083026 26 C 4.699344 8.692048 12.360455 6.455513 7.727490 27 C 4.960116 8.029118 10.981503 4.832902 6.760364 28 C 6.069808 9.960473 13.451355 7.375508 8.767254 29 C 6.275436 9.385651 12.190983 6.000441 7.924952 30 C 6.751811 10.277116 13.379024 7.184320 8.859905 31 C 8.175441 11.663982 14.630046 8.410159 10.109674 32 H 2.791836 2.402985 6.047854 3.294280 4.037422 33 H 3.250085 3.869024 7.398555 2.521121 2.072697 34 H 3.180973 2.292465 6.432265 3.337995 2.055081 35 H 4.379221 4.993497 6.931464 2.496354 5.172692 36 H 4.822956 3.996972 5.440106 3.071909 5.113214 37 H 3.908825 4.693901 7.047898 3.822060 5.900636 38 H 5.136277 4.527646 6.317098 0.971578 2.520602 39 H 6.388342 4.477896 4.487694 2.325495 3.902909 40 H 6.928413 2.574598 2.601859 5.816535 4.980630 41 H 8.294220 5.180873 2.587424 4.749120 5.421265 42 H 5.646097 2.967079 5.842482 4.860718 2.124471 43 H 2.444568 6.785612 11.052650 6.066240 6.574372 44 H 7.932415 5.979902 6.581468 4.657535 3.120478 45 H 4.431104 8.664134 12.603965 6.942961 7.931525 46 H 4.882445 7.410347 10.056511 3.923975 6.133643 47 H 6.770411 10.815457 14.444072 8.406141 9.655021 48 H 7.094787 9.861936 12.302532 6.169349 8.262985 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006208 2.252428 0.000000 9 N 7.585508 10.854531 12.937316 0.000000 10 C 3.196775 2.956979 4.400784 10.315148 0.000000 11 C 2.477391 4.453809 5.823916 10.000648 1.553921 12 C 3.553953 2.418860 3.593681 10.379718 1.543397 13 C 4.630224 3.287098 4.147055 11.736189 1.526371 14 C 2.979521 5.374657 6.881578 10.003980 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524843 16 C 5.498293 4.074241 4.237976 12.852534 2.558660 17 C 5.430871 3.614868 4.528163 12.092971 2.539441 18 C 1.375147 6.044677 7.792499 6.845608 4.382225 19 C 6.820979 4.963685 4.701164 14.137771 3.846536 20 C 6.765932 4.582421 4.965879 13.439139 3.828558 21 C 6.060127 2.197218 1.319437 12.415130 3.519533 22 C 2.308266 6.444887 7.889263 7.756890 4.737818 23 C 7.342245 5.152172 5.027047 14.379166 4.311112 24 C 2.445947 6.802166 8.711649 5.379324 5.490866 25 C 6.489467 1.320549 1.351569 11.998671 4.057552 26 C 3.731690 7.951996 9.769142 4.820246 6.768393 27 C 2.814969 6.669949 8.763923 4.822622 5.558803 28 C 4.861302 8.836701 10.742534 3.501494 7.865934 29 C 4.196094 7.698728 9.834016 3.503585 6.848628 30 C 5.051787 8.727533 10.776761 2.586531 7.905593 31 C 6.444747 9.874024 11.947978 1.159155 9.223298 32 H 3.318409 4.921195 5.907133 10.901387 2.133739 33 H 2.985778 2.712141 4.198051 9.402970 2.148451 34 H 3.949877 3.294604 3.911755 10.982079 2.193796 35 H 2.718791 5.308818 7.079709 9.189162 2.805569 36 H 4.010089 5.448759 6.768447 10.944739 2.747876 37 H 3.225036 6.382740 7.832260 10.058226 3.485085 38 H 3.773027 2.024603 4.126097 9.661797 1.926789 39 H 5.186646 3.566814 4.905364 11.372573 2.703402 40 H 7.562747 5.763733 5.178331 14.988816 4.705344 41 H 7.497761 5.193965 5.610028 13.831174 4.698599 42 H 6.362318 3.221417 2.146823 12.977266 3.912255 43 H 3.347241 7.273897 8.612724 7.729491 5.746107 44 H 7.221946 2.096436 2.142937 12.241759 4.891885 45 H 4.092402 8.317058 9.970039 5.620680 7.051858 46 H 2.430334 5.958689 8.113016 5.641334 4.786982 47 H 5.825667 9.765950 11.604353 3.480340 8.839165 48 H 4.823141 7.873923 10.074380 3.484222 7.183018 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857113 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369269 2.442875 4.868136 5.811505 20 C 4.706361 4.807466 2.431242 4.633204 6.121751 21 C 4.792505 2.524201 3.430296 5.995366 5.368448 22 C 3.902421 4.462686 6.132466 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167170 6.493392 24 C 4.915481 5.510378 6.982251 5.285699 3.572124 25 C 5.581874 3.462156 4.001745 6.490156 6.151976 26 C 6.145427 6.626792 8.271417 6.570691 4.715975 27 C 5.182513 5.790648 6.990121 5.292934 4.101858 28 C 7.329470 7.762140 9.367887 7.628165 5.958462 29 C 6.539927 7.059288 8.253773 6.554729 5.483567 30 C 7.503859 7.956003 9.365212 7.626012 6.284214 31 C 8.875242 9.282548 10.661067 8.923804 7.692957 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714770 1.085744 2.893504 4.194700 3.000965 35 H 2.150346 4.149354 3.528120 1.086882 2.712024 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421652 2.686499 3.747835 3.732107 39 H 3.706562 3.898856 2.123257 3.543498 4.880035 40 H 5.157409 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721827 3.413911 5.319529 6.971027 42 H 4.941630 2.860260 3.751065 6.230997 5.505681 43 H 4.934560 5.319888 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784920 7.210851 7.007909 45 H 6.334631 6.780291 8.538397 6.894966 4.845079 46 H 4.522986 5.212818 6.146646 4.512159 3.689293 47 H 8.269176 8.652945 10.348892 8.608947 6.854174 48 H 6.998265 7.509668 8.502999 6.866304 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748313 1.387891 8.077580 2.420130 0.000000 21 C 3.402215 4.188424 6.811811 4.132498 4.810806 22 C 6.622638 7.216200 1.368392 7.975541 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874294 7.707616 1.466548 9.219153 9.076528 25 C 4.522283 4.151358 7.325871 5.119937 4.784046 26 C 9.083255 9.060682 2.503737 10.444417 10.427692 27 C 8.064150 7.477999 2.472177 9.355018 8.845353 28 C 10.270705 10.044787 3.768999 11.622415 11.422488 29 C 9.377976 8.637879 3.748474 10.650252 9.992452 30 C 10.408284 9.860952 4.259105 11.721410 11.230585 31 C 11.749465 11.073402 5.686460 13.046650 12.431121 32 H 2.760821 3.816957 4.306999 3.974937 4.781516 33 H 4.116699 4.454789 3.602477 5.440110 5.705745 34 H 2.947727 4.203388 4.621994 4.235530 5.205812 35 H 4.576336 3.790133 4.033835 5.595132 4.953736 36 H 3.408771 2.926060 5.315649 4.184044 3.783259 37 H 4.576533 4.561199 4.306004 5.529204 5.512100 38 H 3.955209 2.860596 4.879346 5.003843 4.168836 39 H 3.341527 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338354 4.694705 7.039728 4.004202 5.209348 43 H 7.534226 8.247873 2.209275 8.878395 9.507501 44 H 5.391300 4.667081 8.066023 5.860554 5.182453 45 H 9.207998 9.454521 2.733926 10.574691 10.798333 46 H 7.300202 6.520111 2.654666 8.544055 7.873877 47 H 11.200702 11.071988 4.642849 12.562489 12.449442 48 H 9.714061 8.717971 4.613319 10.928742 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763747 8.794374 0.000000 24 C 7.858230 2.533826 9.730170 0.000000 25 C 2.084631 7.647177 5.213030 8.084705 0.000000 26 C 8.895729 3.025002 11.030074 1.398391 9.195971 27 C 8.066103 3.762968 9.672805 1.398285 7.950525 28 C 9.966210 4.404188 12.122376 2.416914 10.061421 29 C 9.230837 4.943140 10.896718 2.417045 8.932943 30 C 10.122828 5.206367 12.067117 2.792795 9.945918 31 C 11.372096 6.610484 13.330348 4.220170 11.050844 32 H 4.770403 4.224608 4.818673 5.677301 5.910399 33 H 3.242549 3.771765 6.090677 4.619554 3.878422 34 H 2.644511 4.386060 5.191171 5.900093 4.125571 35 H 6.310421 4.835703 5.722490 4.811627 6.487972 36 H 5.977255 5.788443 4.312068 6.337261 6.423218 37 H 6.866085 4.695515 5.916389 5.335325 7.509512 38 H 3.744330 5.583934 5.055371 5.570197 3.224894 39 H 4.676431 7.180686 3.364805 7.310544 4.233835 40 H 4.580506 8.491048 2.155722 9.946759 5.813590 41 H 5.645331 9.351514 2.135856 9.737063 5.297891 42 H 1.077179 6.805494 4.890329 8.200937 3.141137 43 H 7.495855 1.076215 9.760850 2.939877 8.430384 44 H 3.125130 8.496501 5.740735 8.695981 1.076922 45 H 9.011440 2.729076 11.279741 2.155586 9.531869 46 H 7.465926 4.019538 8.764756 2.137951 7.245589 47 H 10.812179 5.065278 13.112440 3.397100 10.965736 48 H 9.584018 5.880747 11.042278 3.397311 9.067822 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111778 8.060188 7.485674 8.364495 33 H 5.684672 4.935892 6.782492 6.166452 6.994950 34 H 6.905720 6.393491 8.135152 7.704002 8.492360 35 H 6.155309 4.567253 7.079529 5.745948 6.908919 36 H 7.641649 6.262145 8.679872 7.488432 8.617471 37 H 6.510016 5.477917 7.585296 6.716357 7.679744 38 H 6.878415 5.241778 7.733335 6.315596 7.492530 39 H 8.692002 6.902665 9.568020 7.970176 9.251655 40 H 11.115102 10.188885 12.341813 11.511535 12.528674 41 H 11.112965 9.373980 12.033262 10.441312 11.732302 42 H 9.172754 8.566330 10.323587 9.787263 10.608108 43 H 2.918230 4.306194 4.251122 5.305741 5.287654 44 H 9.810044 8.420379 10.573019 9.292839 10.339638 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310451 3.326623 0.000000 34 H 9.860070 2.569547 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677297 0.000000 36 H 9.885675 2.507716 4.711258 4.520808 1.771418 37 H 8.977977 2.481677 4.887660 4.824470 1.768631 38 H 8.661122 4.021567 2.530841 3.477141 3.441563 39 H 10.395783 4.260719 4.486806 4.652137 3.443779 40 H 13.880482 4.514214 6.118361 4.702368 6.481120 41 H 12.868359 5.748883 6.554732 6.208332 5.498373 42 H 11.904236 4.686790 3.636822 2.543241 6.701900 43 H 6.621750 5.159314 4.589505 5.146992 5.893665 44 H 11.355678 6.844798 4.764698 5.173443 7.097975 45 H 4.571688 6.838858 5.868004 6.893425 6.637275 46 H 4.588434 5.533687 4.471911 5.918525 3.687634 47 H 2.665328 8.940387 7.657977 8.959231 8.104039 48 H 2.666965 8.006615 6.670054 8.255230 5.947818 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785411 0.000000 39 H 3.030790 4.588943 2.400737 0.000000 40 H 5.012705 6.203705 5.973805 4.938234 0.000000 41 H 4.425034 6.191366 4.726534 2.496964 4.284237 42 H 6.213044 6.990951 4.555212 5.339169 4.216673 43 H 6.831246 5.669370 6.558929 8.232590 9.327585 44 H 7.099288 8.264029 3.743430 4.593957 6.582545 45 H 7.975077 6.751378 7.385580 9.197411 11.158015 46 H 5.407581 4.834065 4.361621 5.890333 9.428255 47 H 9.673615 8.510763 8.750570 10.620945 13.245286 48 H 7.710638 7.101344 6.423465 7.945962 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129685 0.000000 43 H 10.390222 7.451983 0.000000 44 H 5.497808 4.153381 9.283151 0.000000 45 H 11.556145 9.167849 2.260229 10.223823 0.000000 46 H 8.356570 8.027199 4.769050 7.688037 4.279919 47 H 13.081588 11.124441 4.703255 11.485180 2.451354 48 H 10.378808 10.227766 6.322891 9.316651 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462927843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064608567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3195 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000003509 -0.000002017 2 9 0.000000210 -0.000003793 -0.000001422 3 9 0.000000502 -0.000000396 -0.000001512 4 8 -0.000000033 0.000001348 0.000000525 5 7 -0.000000807 -0.000001972 0.000003166 6 7 0.000000482 0.000000338 -0.000001257 7 7 -0.000000901 -0.000000269 0.000003660 8 7 -0.000001016 -0.000002662 0.000005003 9 7 -0.000000243 0.000005688 0.000001769 10 6 0.000000081 -0.000000435 -0.000000351 11 6 0.000000444 -0.000000685 -0.000002112 12 6 -0.000000389 -0.000002020 0.000001245 13 6 0.000000226 -0.000000337 -0.000000568 14 6 0.000000943 0.000001043 -0.000003464 15 6 0.000000540 -0.000001178 -0.000001803 16 6 0.000000090 -0.000002160 -0.000000909 17 6 0.000000087 0.000001293 -0.000000474 18 6 0.000000044 -0.000000641 -0.000001215 19 6 0.000000430 -0.000002126 -0.000001426 20 6 0.000000227 0.000001341 -0.000000650 21 6 -0.000001321 -0.000003031 0.000003427 22 6 0.000000356 -0.000002529 -0.000001461 23 6 0.000000142 -0.000000395 -0.000001438 24 6 0.000000168 0.000000765 -0.000000389 25 6 -0.000001717 -0.000000609 0.000005278 26 6 0.000000033 0.000000035 -0.000000362 27 6 0.000000062 0.000002718 0.000000051 28 6 0.000000045 0.000001337 0.000000315 29 6 -0.000000128 0.000003977 0.000000562 30 6 -0.000000122 0.000003300 0.000000692 31 6 -0.000000025 0.000004633 0.000001273 32 1 0.000000577 -0.000002016 -0.000002777 33 1 -0.000000451 -0.000001694 0.000001721 34 1 -0.000000306 -0.000003524 0.000000645 35 1 0.000000818 0.000002377 -0.000002804 36 1 0.000000990 0.000001371 -0.000003665 37 1 0.000001273 0.000000775 -0.000004811 38 1 -0.000000477 0.000001580 0.000001849 39 1 0.000000112 0.000002648 0.000000065 40 1 0.000000320 -0.000003496 -0.000001923 41 1 0.000000257 0.000002664 -0.000000520 42 1 -0.000000805 -0.000004648 0.000002747 43 1 0.000000218 -0.000003506 -0.000001345 44 1 -0.000001519 0.000000291 0.000006223 45 1 0.000000149 -0.000001419 -0.000000821 46 1 0.000000134 0.000003196 0.000000016 47 1 -0.000000001 0.000000833 0.000000237 48 1 -0.000000042 0.000005500 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000058 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.64D-11 DEPred=-8.47D-12 R=-3.11D+00 Trust test=-3.11D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.90461509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79569 -0.00000 0.00000 -0.00002 -0.00002 -0.79571 D7 1.32850 -0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05766 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00003 0.00003 1.96350 D14 -2.24633 0.00000 0.00000 0.00003 0.00003 -2.24631 D15 -0.17691 0.00000 0.00000 0.00003 0.00003 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12827 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00002 0.00002 -0.90840 D31 1.24178 0.00000 0.00000 0.00002 0.00002 1.24180 D32 -2.99094 0.00000 0.00000 0.00002 0.00002 -2.99092 D33 -2.96976 0.00000 0.00000 0.00002 0.00002 -2.96974 D34 -0.81955 0.00000 0.00000 0.00002 0.00002 -0.81953 D35 1.23091 0.00000 0.00000 0.00002 0.00002 1.23093 D36 1.18634 0.00000 0.00000 0.00002 0.00002 1.18635 D37 -2.94665 0.00000 0.00000 0.00002 0.00002 -2.94663 D38 -0.89618 0.00000 0.00000 0.00002 0.00002 -0.89616 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28858 D40 -0.79372 0.00000 0.00000 0.00001 0.00001 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89691 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 0.00000 0.00000 0.00001 0.00001 -0.83467 D46 -2.91696 0.00000 0.00000 0.00001 0.00001 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19064 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85363 D64 -1.27818 0.00000 0.00000 0.00004 0.00004 -1.27815 D65 -2.27089 0.00000 0.00000 0.00003 0.00003 -2.27086 D66 0.88052 0.00000 0.00000 0.00004 0.00004 0.88055 D67 -0.17795 0.00000 0.00000 0.00003 0.00003 -0.17792 D68 2.97345 0.00000 0.00000 0.00004 0.00004 2.97349 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13686 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 0.00001 0.00001 -3.03716 D90 0.10463 0.00000 0.00000 0.00001 0.00001 0.10464 D91 0.10999 0.00000 0.00000 0.00002 0.00002 0.11001 D92 -3.03141 0.00000 0.00000 0.00002 0.00002 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.930068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735919 -1.589794 2.604805 2 9 0 -3.553198 -0.922536 1.742798 3 9 0 -6.929489 -0.949110 -1.488765 4 8 0 -0.781925 0.296133 -1.225528 5 7 0 -2.162922 1.985909 0.796566 6 7 0 1.557639 -1.052131 0.242962 7 7 0 -1.952298 2.722374 -0.314942 8 7 0 -3.769943 3.465110 0.788661 9 7 0 8.637533 0.813800 -1.740301 10 6 0 -1.499923 -0.193410 -0.121962 11 6 0 -0.867517 -1.557413 0.270753 12 6 0 -1.361975 0.809627 1.042926 13 6 0 -2.968107 -0.399169 -0.485153 14 6 0 -0.773093 -2.484176 -0.937957 15 6 0 0.486255 -1.378443 0.890772 16 6 0 -3.928666 -0.756580 0.453181 17 6 0 -3.409655 -0.236004 -1.795243 18 6 0 2.649069 -0.943759 1.072460 19 6 0 -5.261915 -0.947291 0.151744 20 6 0 -4.738720 -0.418111 -2.151139 21 6 0 -3.256338 2.432439 1.429531 22 6 0 2.388535 -1.197947 2.391553 23 6 0 -5.642539 -0.770681 -1.166555 24 6 0 3.943379 -0.573158 0.490929 25 6 0 -2.940936 3.596722 -0.270661 26 6 0 5.117462 -0.564239 1.250498 27 6 0 4.009590 -0.218045 -0.859891 28 6 0 6.324753 -0.207224 0.682305 29 6 0 5.212665 0.139772 -1.438514 30 6 0 6.379278 0.147916 -0.669307 31 6 0 7.625275 0.515507 -1.260723 32 1 0 -1.527394 -1.994845 1.021241 33 1 0 -0.315889 1.101847 1.117477 34 1 0 -1.683383 0.381069 1.987317 35 1 0 -0.090138 -2.060925 -1.669903 36 1 0 -1.751078 -2.613729 -1.398593 37 1 0 -0.399922 -3.460480 -0.633884 38 1 0 -1.005500 1.237505 -1.313825 39 1 0 -2.679822 0.034265 -2.543610 40 1 0 -5.973246 -1.219357 0.915861 41 1 0 -5.075261 -0.290715 -3.168981 42 1 0 -3.627103 1.983725 2.335899 43 1 0 3.062502 -1.175453 3.230302 44 1 0 -3.059303 4.354072 -1.027081 45 1 0 5.093020 -0.845708 2.293868 46 1 0 3.100932 -0.226617 -1.443245 47 1 0 7.228183 -0.204252 1.274673 48 1 0 5.256808 0.414328 -2.482537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425473 0.000000 3 F 8.713568 4.673655 0.000000 4 O 4.531227 4.239819 6.277935 0.000000 5 N 4.945570 3.359654 6.046258 2.975123 0.000000 6 N 2.557852 5.327941 8.662612 3.073734 4.835157 7 N 5.860565 4.481354 6.295243 2.843516 1.349886 8 N 7.010936 4.495419 5.886827 4.798711 2.184174 9 N 9.332348 12.796904 15.668545 9.447707 11.156136 10 C 3.792642 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127757 6.341407 2.383656 3.809158 12 C 3.549345 2.879525 6.363947 2.397085 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824841 14 C 3.953252 4.165832 6.368755 2.795155 4.992180 15 C 1.744967 4.153429 7.799986 2.981813 4.283208 16 C 5.204045 1.353377 3.579547 3.718635 3.279789 17 C 6.195074 3.606891 3.604397 2.740932 3.634380 18 C 2.534874 6.238422 9.915073 4.311589 5.640419 19 C 6.511861 2.334906 2.339246 4.849050 4.315463 20 C 7.345986 4.101543 2.349503 4.125909 4.593802 21 C 5.787724 3.382620 5.783024 4.211396 1.339997 22 C 1.711771 5.983387 10.096750 5.036603 5.778986 23 C 7.455121 3.585073 1.338617 4.976659 4.853903 24 C 3.973641 7.608410 11.058019 5.101998 6.627907 25 C 6.977644 4.985236 6.169029 4.057954 2.083026 26 C 4.699343 8.692012 12.360450 6.455518 7.727438 27 C 4.960115 8.029076 10.981503 4.832876 6.760264 28 C 6.069808 9.960432 13.451352 7.375504 8.767183 29 C 6.275435 9.385606 12.190984 6.000410 7.924840 30 C 6.751811 10.277071 13.379023 7.184301 8.859807 31 C 8.175440 11.663934 14.630046 8.410135 10.109565 32 H 2.791832 2.402993 6.047836 3.294279 4.037422 33 H 3.250135 3.869020 7.398556 2.521118 2.072698 34 H 3.180977 2.292462 6.432274 3.337995 2.055081 35 H 4.379208 4.993520 6.931498 2.496349 5.172694 36 H 4.822944 3.997013 5.440132 3.071889 5.113219 37 H 3.908798 4.693924 7.047911 3.822055 5.900636 38 H 5.136324 4.527636 6.317083 0.971578 2.520612 39 H 6.388351 4.477896 4.487694 2.325495 3.902932 40 H 6.928395 2.574600 2.601857 5.816534 4.980616 41 H 8.294216 5.180873 2.587425 4.749119 5.421282 42 H 5.646088 2.967084 5.842545 4.860737 2.124471 43 H 2.444569 6.785582 11.052634 6.066268 6.574370 44 H 7.932456 5.979862 6.581431 4.657543 3.120478 45 H 4.431104 8.664102 12.603957 6.942977 7.931498 46 H 4.882443 7.410305 10.056511 3.923933 6.133530 47 H 6.770411 10.815417 14.444067 8.406142 9.654959 48 H 7.094786 9.861889 12.302535 6.169306 8.262855 6 7 8 9 10 6 N 0.000000 7 N 5.184381 0.000000 8 N 7.006168 2.252427 0.000000 9 N 7.585508 10.854438 12.937178 0.000000 10 C 3.196758 2.956971 4.400794 10.315111 0.000000 11 C 2.477391 4.453803 5.823920 10.000649 1.553920 12 C 3.553904 2.418860 3.593682 10.379621 1.543397 13 C 4.630215 3.287076 4.147071 11.736165 1.526371 14 C 2.979536 5.374648 6.881594 10.004013 2.538059 15 C 1.293832 4.921075 6.448693 8.841483 2.524844 16 C 5.498281 4.074207 4.237972 12.852503 2.558660 17 C 5.430871 3.614856 4.528202 12.092967 2.539440 18 C 1.375147 6.044666 7.792456 6.845608 4.382214 19 C 6.820971 4.963648 4.701162 14.137749 3.846536 20 C 6.765933 4.582403 4.965920 13.439143 3.828558 21 C 6.060079 2.197218 1.319436 12.414991 3.519546 22 C 2.308266 6.444909 7.889247 7.756889 4.737822 23 C 7.342243 5.152141 5.027068 14.379160 4.311112 24 C 2.445947 6.802129 8.711578 5.379324 5.490845 25 C 6.489440 1.320550 1.351569 11.998560 4.057552 26 C 3.731689 7.951977 9.769079 4.820246 6.768379 27 C 2.814969 6.669869 8.763817 4.822622 5.558767 28 C 4.861302 8.836663 10.742450 3.501495 7.865913 29 C 4.196094 7.698633 9.833892 3.503586 6.848588 30 C 5.051786 8.727460 10.776647 2.586532 7.905562 31 C 6.444747 9.873939 11.947850 1.159155 9.223263 32 H 3.318412 4.921187 5.907134 10.901392 2.133738 33 H 2.985718 2.712151 4.198049 9.402853 2.148450 34 H 3.949818 3.294605 3.911754 10.981972 2.193796 35 H 2.718803 5.308814 7.079729 9.189192 2.805571 36 H 4.010100 5.448741 6.768470 10.944768 2.747874 37 H 3.225066 6.382733 7.832271 10.058291 3.485085 38 H 3.773024 2.024606 4.126114 9.661755 1.926787 39 H 5.186649 3.566817 4.905415 11.372577 2.703401 40 H 7.562738 5.763692 5.178316 14.988789 4.705344 41 H 7.497765 5.193952 5.610081 13.831190 4.698599 42 H 6.362261 3.221417 2.146823 12.977112 3.912274 43 H 3.347241 7.273928 8.612708 7.729489 5.746113 44 H 7.221925 2.096436 2.142938 12.241658 4.891881 45 H 4.092400 8.317067 9.970001 5.620681 7.051853 46 H 2.430334 5.958587 8.112902 5.641335 4.786937 47 H 5.825667 9.765922 11.604275 3.480340 8.839149 48 H 4.823142 7.873802 10.074236 3.484221 7.182971 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888421 3.061107 0.000000 15 C 1.499717 2.868232 3.845096 2.480495 0.000000 16 C 3.169424 3.064100 1.389564 3.857136 4.479925 17 C 3.532269 3.652607 1.392092 3.569408 4.868054 18 C 3.658645 4.377637 5.854519 4.257446 2.213532 19 C 4.438147 4.369268 2.442874 4.868161 5.811498 20 C 4.706355 4.807473 2.431242 4.633210 6.121750 21 C 4.792510 2.524201 3.430320 5.995383 5.368434 22 C 3.902421 4.462676 6.132463 4.768219 2.429731 23 C 5.048330 5.069754 2.784766 5.167188 6.493388 24 C 4.915481 5.510315 6.982238 5.285717 3.572123 25 C 5.581873 3.462156 4.001736 6.490158 6.151977 26 C 6.145427 6.626741 8.271406 6.570702 4.715974 27 C 5.182513 5.790556 6.990100 5.292967 4.101858 28 C 7.329470 7.762075 9.367873 7.628183 5.958462 29 C 6.539927 7.059189 8.253749 6.554766 5.483567 30 C 7.503859 7.955916 9.365192 7.626040 6.284214 31 C 8.875243 9.282455 10.661045 8.923836 7.692957 32 H 1.090879 2.809430 2.625083 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158535 2.616614 34 H 2.714763 1.085744 2.893509 4.194698 3.000936 35 H 2.150346 4.149346 3.528139 1.086882 2.712022 36 H 2.164070 4.222769 2.686970 1.088772 3.431149 37 H 2.158397 4.687329 3.998665 1.088525 2.728509 38 H 3.215820 2.421658 2.686489 3.747826 3.732126 39 H 3.706552 3.898865 2.123256 3.543485 4.880038 40 H 5.157414 5.039518 3.415613 5.663745 6.461509 41 H 5.580448 5.721835 3.413911 5.319529 6.971026 42 H 4.941640 2.860260 3.751106 6.231024 5.505658 43 H 4.934560 5.319884 7.125691 5.813685 3.485923 44 H 6.436921 4.441727 4.784904 7.210849 7.007914 45 H 6.334629 6.780262 8.538391 6.894966 4.845077 46 H 4.522986 5.212715 6.146621 4.512201 3.689292 47 H 8.269176 8.652888 10.348879 8.608961 6.854174 48 H 6.998266 7.509556 8.502972 6.866349 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609473 6.740383 0.000000 19 C 1.380141 2.779848 7.964383 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402224 4.188468 6.811757 4.132513 4.810851 22 C 6.622622 7.216204 1.368392 7.975523 8.487754 23 C 2.358200 2.380525 8.590338 1.383466 1.382244 24 C 7.874272 7.707617 1.466548 9.219136 9.076530 25 C 4.522256 4.151366 7.325851 5.119905 4.784048 26 C 9.083234 9.060684 2.503737 10.444399 10.427695 27 C 8.064124 7.477995 2.472177 9.355000 8.845354 28 C 10.270681 10.044788 3.769000 11.622395 11.422491 29 C 9.377947 8.637874 3.748474 10.650233 9.992454 30 C 10.408257 9.860950 4.259104 11.721390 11.230588 31 C 11.749435 11.073398 5.686460 13.046628 12.431125 32 H 2.760815 3.816937 4.306999 3.974927 4.781496 33 H 4.116698 4.454792 3.602431 5.440109 5.705748 34 H 2.947730 4.203398 4.621934 4.235536 5.205823 35 H 4.576363 3.790150 4.033840 5.595164 4.953760 36 H 3.408806 2.926053 5.315655 4.184082 3.783262 37 H 4.576551 4.561194 4.306023 5.529223 5.512099 38 H 3.955198 2.860586 4.879359 5.003828 4.168824 39 H 3.341528 1.079702 6.513798 3.859481 2.144234 40 H 2.146752 3.858635 8.628140 1.078836 3.401843 41 H 3.827763 2.159721 8.836377 3.390154 1.079580 42 H 3.338389 4.694765 7.039657 4.004248 5.209417 43 H 7.534208 8.247878 2.209275 8.878373 9.507500 44 H 5.391265 4.667078 8.066015 5.860510 5.182440 45 H 9.207980 9.454525 2.733926 10.574673 10.798335 46 H 7.300175 6.520103 2.654665 8.544038 7.873877 47 H 11.200679 11.071991 4.642849 12.562469 12.449446 48 H 9.714031 8.717963 4.613319 10.928723 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780102 0.000000 23 C 4.763780 8.794365 0.000000 24 C 7.858149 2.533826 9.730164 0.000000 25 C 2.084630 7.647189 5.213012 8.084659 0.000000 26 C 8.895654 3.025001 11.030068 1.398391 9.195939 27 C 8.065992 3.762966 9.672800 1.398286 7.950438 28 C 9.966115 4.404188 12.122370 2.416914 10.061368 29 C 9.230710 4.943138 10.896713 2.417045 8.932838 30 C 10.122710 5.206365 12.067111 2.792794 9.945832 31 C 11.371965 6.610483 13.330343 4.220170 11.050743 32 H 4.770408 4.224607 4.818657 5.677304 5.910393 33 H 3.242544 3.771768 6.090679 4.619477 3.878427 34 H 2.644510 4.386025 5.191181 5.900015 4.125571 35 H 6.310438 4.835698 5.722521 4.811642 6.487981 36 H 5.977283 5.788440 4.312092 6.337275 6.423216 37 H 6.866097 4.695510 5.916400 5.335362 7.509513 38 H 3.744348 5.583971 5.055357 5.570192 3.224905 39 H 4.676479 7.180698 3.364805 7.310553 4.233861 40 H 4.580510 8.491026 2.155721 9.946738 5.813550 41 H 5.645384 9.351516 2.135856 9.737072 5.297902 42 H 1.077179 6.805441 4.890391 8.200839 3.141136 43 H 7.495826 1.076215 9.760837 2.939876 8.430402 44 H 3.125130 8.496524 5.740702 8.695948 1.076922 45 H 9.011387 2.729076 11.279734 2.155585 9.531865 46 H 7.465809 4.019536 8.764751 2.137951 7.245485 47 H 10.812090 5.065278 13.112434 3.397100 10.965694 48 H 9.583877 5.880746 11.042274 3.397311 9.067692 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800978 6.111781 8.060190 7.485678 8.364499 33 H 5.684615 4.935775 6.782416 6.166327 6.994844 34 H 6.905650 6.393393 8.135071 7.703897 8.492262 35 H 6.155315 4.567286 7.079542 5.745983 6.908944 36 H 7.641657 6.262172 8.679887 7.488463 8.617495 37 H 6.510041 5.477980 7.585333 6.716426 7.679800 38 H 6.878423 5.241738 7.733329 6.315548 7.492500 39 H 8.692014 6.902667 9.568031 7.970177 9.251660 40 H 11.115079 10.188864 12.341788 11.511513 12.528649 41 H 11.112975 9.373991 12.033274 10.441324 11.732315 42 H 9.172657 8.566210 10.323471 9.787127 10.607974 43 H 2.918230 4.306192 4.251122 5.305739 5.287652 44 H 9.810028 8.420301 10.572981 9.292742 10.339563 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761177 0.000000 33 H 8.310338 3.326636 0.000000 34 H 9.859967 2.569553 1.773748 0.000000 35 H 8.144509 3.051610 4.221798 4.677287 0.000000 36 H 9.885702 2.507718 4.711250 4.520817 1.771418 37 H 8.978039 2.481676 4.887653 4.824465 1.768631 38 H 8.661084 4.021566 2.530849 3.477147 3.441557 39 H 10.395788 4.260698 4.486811 4.652146 3.443784 40 H 13.880456 4.514210 6.118360 4.702373 6.481155 41 H 12.868374 5.748859 6.554736 6.208344 5.498393 42 H 11.904090 4.686804 3.636811 2.543239 6.701922 43 H 6.621748 5.159312 4.589516 5.146960 5.893659 44 H 11.355588 6.844788 4.764705 5.173443 7.097982 45 H 4.571689 6.838858 5.867978 6.893373 6.637271 46 H 4.588435 5.533690 4.471777 5.918422 3.687681 47 H 2.665327 8.940390 7.657913 8.959156 8.104047 48 H 2.666965 8.006620 6.669913 8.255117 5.947863 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923656 4.785406 0.000000 39 H 3.030760 4.588926 2.400731 0.000000 40 H 5.012751 6.203731 5.973791 4.938234 0.000000 41 H 4.425027 6.191359 4.726522 2.496964 4.284237 42 H 6.213090 6.990971 4.555231 5.339227 4.216710 43 H 6.831242 5.669362 6.558971 8.232604 9.327557 44 H 7.099277 8.264027 3.743437 4.593974 6.582492 45 H 7.975076 6.751383 7.385606 9.197425 11.157992 46 H 5.407615 4.834141 4.361558 5.890330 9.428236 47 H 9.673627 8.510793 8.750573 10.620958 13.245260 48 H 7.710676 7.101426 6.423395 7.945959 11.846187 41 42 43 44 45 41 H 0.000000 42 H 6.129759 0.000000 43 H 10.390225 7.451925 0.000000 44 H 5.497805 4.153381 9.283182 0.000000 45 H 11.556153 9.167770 2.260231 10.223834 0.000000 46 H 8.356579 8.027079 4.769047 7.687939 4.279918 47 H 13.081601 11.124328 4.703256 11.485154 2.451355 48 H 10.378821 10.227619 6.322888 9.316525 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0624089 0.0604971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2480390020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2082070745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000003 0.000004 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003418 -0.000002080 2 9 0.000000213 -0.000003829 -0.000001266 3 9 0.000000190 -0.000000432 -0.000001695 4 8 -0.000000163 0.000001648 0.000000534 5 7 -0.000001048 -0.000001988 0.000002680 6 7 0.000000088 0.000000106 -0.000001180 7 7 -0.000001044 -0.000000263 0.000004161 8 7 -0.000001784 -0.000002513 0.000004798 9 7 -0.000000339 0.000005609 0.000001845 10 6 -0.000000022 -0.000000293 0.000000067 11 6 0.000000610 -0.000000782 -0.000002118 12 6 -0.000000404 -0.000002030 0.000001161 13 6 0.000000011 -0.000000510 -0.000000464 14 6 0.000000890 0.000001108 -0.000003421 15 6 0.000000317 -0.000000949 -0.000001977 16 6 0.000000360 -0.000001955 -0.000001506 17 6 0.000000212 0.000001369 -0.000000269 18 6 0.000000546 -0.000000488 -0.000000903 19 6 0.000000045 -0.000002184 -0.000001690 20 6 0.000000185 0.000001344 -0.000000785 21 6 -0.000000571 -0.000003356 0.000003474 22 6 0.000000160 -0.000002551 -0.000001403 23 6 0.000000635 -0.000000447 -0.000000763 24 6 0.000000081 0.000000708 -0.000000581 25 6 -0.000000890 -0.000000733 0.000005104 26 6 0.000000143 0.000000162 -0.000000432 27 6 0.000000104 0.000002641 0.000000182 28 6 -0.000000067 0.000001339 0.000000123 29 6 0.000000045 0.000003983 0.000000655 30 6 -0.000000117 0.000003262 0.000000813 31 6 -0.000000012 0.000004680 0.000001151 32 1 0.000000741 -0.000002070 -0.000002785 33 1 -0.000000529 -0.000001756 0.000001710 34 1 -0.000000251 -0.000003355 0.000000554 35 1 0.000000776 0.000002324 -0.000002794 36 1 0.000000984 0.000001335 -0.000003732 37 1 0.000001258 0.000000731 -0.000004855 38 1 -0.000000341 0.000001461 0.000001911 39 1 0.000000071 0.000002686 0.000000032 40 1 0.000000455 -0.000003519 -0.000001901 41 1 0.000000215 0.000002694 -0.000000561 42 1 -0.000000988 -0.000004751 0.000002872 43 1 0.000000216 -0.000003529 -0.000001395 44 1 -0.000001663 0.000000413 0.000006245 45 1 0.000000171 -0.000001420 -0.000000732 46 1 0.000000112 0.000003220 -0.000000053 47 1 -0.000000042 0.000000817 0.000000260 48 1 -0.000000061 0.000005482 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000079 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.14D-11 DEPred=-2.93D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.17271158D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41331 0.58669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 -0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 0.00000 -0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 0.00000 -0.00000 2.62273 R31 2.04034 0.00000 -0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 -0.00000 0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12733 -0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79571 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 -0.00000 0.01563 D10 -1.01572 -0.00000 -0.00001 -0.00000 -0.00001 -1.01573 D11 1.05766 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00002 -0.00000 -0.00002 1.96349 D14 -2.24631 -0.00000 -0.00002 -0.00000 -0.00002 -2.24632 D15 -0.17689 -0.00000 -0.00002 -0.00000 -0.00002 -0.17690 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12827 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90840 -0.00000 -0.00001 0.00000 -0.00001 -0.90841 D31 1.24180 -0.00000 -0.00001 0.00000 -0.00001 1.24179 D32 -2.99092 -0.00000 -0.00001 0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 0.00000 -0.00001 -2.96975 D34 -0.81953 -0.00000 -0.00001 0.00000 -0.00001 -0.81954 D35 1.23093 -0.00000 -0.00001 0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 0.00000 -0.00001 1.18634 D37 -2.94663 -0.00000 -0.00001 0.00000 -0.00001 -2.94664 D38 -0.89616 -0.00000 -0.00001 0.00000 -0.00001 -0.89617 D39 1.28858 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89691 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 0.00000 -0.00000 -0.85143 D45 -0.83467 -0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00001 0.00000 -0.00001 -3.03395 D49 0.10964 -0.00000 -0.00001 0.00000 -0.00001 0.10963 D50 1.19064 -0.00000 -0.00001 0.00000 -0.00000 1.19063 D51 -1.94896 -0.00000 -0.00001 0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 0.00000 -0.00001 -0.93015 D53 2.21344 -0.00000 -0.00001 0.00000 -0.00001 2.21343 D54 1.12837 0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 -0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 -0.00002 0.00000 -0.00002 1.85361 D64 -1.27815 -0.00000 -0.00002 0.00000 -0.00002 -1.27817 D65 -2.27086 -0.00000 -0.00002 0.00000 -0.00002 -2.27088 D66 0.88055 -0.00000 -0.00002 0.00000 -0.00002 0.88053 D67 -0.17792 -0.00000 -0.00002 0.00000 -0.00002 -0.17794 D68 2.97349 -0.00000 -0.00002 0.00000 -0.00002 2.97347 D69 0.00665 -0.00000 0.00000 -0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D71 -3.13686 -0.00000 0.00000 -0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 -0.00000 0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D89 -3.03716 0.00000 -0.00001 -0.00000 -0.00001 -3.03716 D90 0.10464 -0.00000 -0.00001 -0.00000 -0.00001 0.10463 D91 0.11001 -0.00000 -0.00001 -0.00000 -0.00001 0.10999 D92 -3.03139 -0.00000 -0.00001 -0.00000 -0.00001 -3.03140 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.855089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589751 2.604814 2 9 0 -3.553208 -0.922567 1.742789 3 9 0 -6.929476 -0.949132 -1.488799 4 8 0 -0.781925 0.296161 -1.225503 5 7 0 -2.162950 1.985910 0.796587 6 7 0 1.557646 -1.052121 0.242964 7 7 0 -1.952308 2.722393 -0.314905 8 7 0 -3.769988 3.465093 0.788664 9 7 0 8.637553 0.813731 -1.740330 10 6 0 -1.499927 -0.193397 -0.121947 11 6 0 -0.867511 -1.557398 0.270761 12 6 0 -1.361999 0.809632 1.042949 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773083 -2.484154 -0.937954 15 6 0 0.486261 -1.378420 0.890778 16 6 0 -3.928669 -0.756599 0.453171 17 6 0 -3.409647 -0.235986 -1.795242 18 6 0 2.649076 -0.943742 1.072460 19 6 0 -5.261914 -0.947319 0.151722 20 6 0 -4.738709 -0.418101 -2.151149 21 6 0 -3.256386 2.432420 1.429532 22 6 0 2.388542 -1.197911 2.391557 23 6 0 -5.642530 -0.770694 -1.166577 24 6 0 3.943388 -0.573156 0.490923 25 6 0 -2.940956 3.596729 -0.270636 26 6 0 5.117470 -0.564221 1.250495 27 6 0 4.009604 -0.218076 -0.859905 28 6 0 6.324763 -0.207224 0.682296 29 6 0 5.212681 0.139723 -1.438534 30 6 0 6.379292 0.147882 -0.669325 31 6 0 7.625292 0.515454 -1.260748 32 1 0 -1.527383 -1.994838 1.021248 33 1 0 -0.315916 1.101860 1.117514 34 1 0 -1.683414 0.381066 1.987334 35 1 0 -0.090135 -2.060894 -1.669900 36 1 0 -1.751068 -2.613714 -1.398587 37 1 0 -0.399902 -3.460456 -0.633887 38 1 0 -1.005499 1.237535 -1.313790 39 1 0 -2.679812 0.034302 -2.543600 40 1 0 -5.973246 -1.219404 0.915831 41 1 0 -5.075244 -0.290693 -3.168991 42 1 0 -3.627169 1.983689 2.335885 43 1 0 3.062509 -1.175410 3.230306 44 1 0 -3.059314 4.354089 -1.027049 45 1 0 5.093025 -0.845663 2.293872 46 1 0 3.100948 -0.226660 -1.443261 47 1 0 7.228192 -0.204240 1.274666 48 1 0 5.256827 0.414253 -2.482564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945554 3.359666 6.046257 2.975119 0.000000 6 N 2.557852 5.327954 8.662613 3.073736 4.835181 7 N 5.860540 4.481374 6.295262 2.843516 1.349886 8 N 7.010927 4.495432 5.886814 4.798700 2.184174 9 N 9.332349 12.796933 15.668546 9.447723 11.156201 10 C 3.792632 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341408 2.383655 3.809158 12 C 3.549330 2.879529 6.363946 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953260 4.165817 6.368744 2.795160 4.992178 15 C 1.744968 4.153436 7.799988 2.981805 4.283213 16 C 5.204050 1.353377 3.579548 3.718635 3.279794 17 C 6.195073 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238439 9.915076 4.311585 5.640440 19 C 6.511869 2.334905 2.339247 4.849051 4.315468 20 C 7.345989 4.101542 2.349503 4.125910 4.593795 21 C 5.787719 3.382628 5.783004 4.211386 1.339997 22 C 1.711771 5.983402 10.096757 5.036589 5.778990 23 C 7.455127 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608430 11.058021 5.102001 6.627943 25 C 6.977624 4.985256 6.169041 4.057948 2.083026 26 C 4.699343 8.692032 12.360453 6.455515 7.727465 27 C 4.960115 8.029100 10.981504 4.832893 6.760322 28 C 6.069808 9.960455 13.451354 7.375507 8.767221 29 C 6.275436 9.385632 12.190985 6.000429 7.924905 30 C 6.751811 10.277097 13.379024 7.184313 8.859862 31 C 8.175441 11.663961 14.630047 8.410150 10.109627 32 H 2.791834 2.402988 6.047846 3.294280 4.037422 33 H 3.250107 3.869022 7.398555 2.521120 2.072698 34 H 3.180974 2.292463 6.432269 3.337995 2.055081 35 H 4.379216 4.993507 6.931479 2.496352 5.172693 36 H 4.822950 3.996990 5.440117 3.071900 5.113216 37 H 3.908813 4.693911 7.047904 3.822058 5.900636 38 H 5.136297 4.527641 6.317092 0.971578 2.520606 39 H 6.388346 4.477896 4.487694 2.325495 3.902919 40 H 6.928405 2.574599 2.601858 5.816535 4.980624 41 H 8.294218 5.180873 2.587425 4.749119 5.421272 42 H 5.646094 2.967079 5.842506 4.860725 2.124471 43 H 2.444568 6.785598 11.052643 6.066253 6.574371 44 H 7.932432 5.979885 6.581452 4.657538 3.120478 45 H 4.431104 8.664119 12.603961 6.942968 7.931510 46 H 4.882444 7.410330 10.056513 3.923960 6.133597 47 H 6.770411 10.815438 14.444070 8.406141 9.654992 48 H 7.094787 9.861917 12.302535 6.169333 8.262931 6 7 8 9 10 6 N 0.000000 7 N 5.184395 0.000000 8 N 7.006190 2.252428 0.000000 9 N 7.585508 10.854491 12.937256 0.000000 10 C 3.196768 2.956976 4.400788 10.315133 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553931 2.418860 3.593681 10.379676 1.543397 13 C 4.630220 3.287089 4.147061 11.736179 1.526371 14 C 2.979528 5.374653 6.881584 10.003995 2.538059 15 C 1.293832 4.921072 6.448698 8.841483 2.524844 16 C 5.498288 4.074227 4.237973 12.852521 2.558660 17 C 5.430871 3.614863 4.528178 12.092971 2.539440 18 C 1.375147 6.044672 7.792480 6.845608 4.382220 19 C 6.820976 4.963670 4.701161 14.137763 3.846536 20 C 6.765933 4.582414 4.965895 13.439142 3.828558 21 C 6.060105 2.197218 1.319437 12.415070 3.519538 22 C 2.308266 6.444896 7.889256 7.756889 4.737820 23 C 7.342244 5.152159 5.027054 14.379164 4.311112 24 C 2.445947 6.802149 8.711618 5.379324 5.490857 25 C 6.489455 1.320549 1.351569 11.998623 4.057552 26 C 3.731690 7.951985 9.769113 4.820246 6.768386 27 C 2.814969 6.669916 8.763879 4.822622 5.558788 28 C 4.861302 8.836682 10.742496 3.501495 7.865925 29 C 4.196094 7.698687 9.833964 3.503586 6.848612 30 C 5.051787 8.727501 10.776712 2.586532 7.905580 31 C 6.444747 9.873986 11.947923 1.159155 9.223284 32 H 3.318410 4.921192 5.907133 10.901390 2.133739 33 H 2.985751 2.712145 4.198051 9.402919 2.148450 34 H 3.949851 3.294604 3.911755 10.982032 2.193796 35 H 2.718797 5.308816 7.079717 9.189176 2.805570 36 H 4.010094 5.448752 6.768456 10.944753 2.747875 37 H 3.225049 6.382737 7.832264 10.058255 3.485085 38 H 3.773025 2.024604 4.126103 9.661779 1.926788 39 H 5.186647 3.566816 4.905384 11.372576 2.703402 40 H 7.562743 5.763716 5.178323 14.988805 4.705344 41 H 7.497763 5.193960 5.610049 13.831183 4.698599 42 H 6.362292 3.221417 2.146823 12.977200 3.912262 43 H 3.347241 7.273910 8.612717 7.729490 5.746109 44 H 7.221936 2.096436 2.142938 12.241715 4.891883 45 H 4.092402 8.317058 9.970019 5.620681 7.051855 46 H 2.430334 5.958648 8.112971 5.641334 4.786965 47 H 5.825667 9.765935 11.604316 3.480340 8.839158 48 H 4.823141 7.873873 10.074321 3.484222 7.182999 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479929 17 C 3.532273 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377660 5.854524 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868147 5.811502 20 C 4.706359 4.807469 2.431242 4.633207 6.121751 21 C 4.792507 2.524201 3.430305 5.995372 5.368442 22 C 3.902421 4.462681 6.132464 4.768222 2.429731 23 C 5.048331 5.069752 2.784765 5.167178 6.493390 24 C 4.915481 5.510351 6.982245 5.285708 3.572123 25 C 5.581874 3.462156 4.001741 6.490157 6.151976 26 C 6.145427 6.626768 8.271412 6.570697 4.715974 27 C 5.182513 5.790609 6.990113 5.292948 4.101858 28 C 7.329470 7.762111 9.367881 7.628174 5.958462 29 C 6.539927 7.059246 8.253764 6.554745 5.483567 30 C 7.503859 7.955965 9.365204 7.626025 6.284214 31 C 8.875243 9.282507 10.661058 8.923819 7.692957 32 H 1.090878 2.809427 2.625090 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616618 34 H 2.714767 1.085744 2.893506 4.194699 3.000952 35 H 2.150346 4.149350 3.528128 1.086882 2.712024 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215819 2.421654 2.686495 3.747831 3.732115 39 H 3.706558 3.898859 2.123257 3.543492 4.880036 40 H 5.157411 5.039519 3.415613 5.663728 6.461513 41 H 5.580452 5.721831 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751081 6.231007 5.505671 43 H 4.934560 5.319886 7.125693 5.813688 3.485923 44 H 6.436923 4.441727 4.784913 7.210850 7.007911 45 H 6.334630 6.780276 8.538394 6.894968 4.845078 46 H 4.522986 5.212776 6.146637 4.512176 3.689293 47 H 8.269176 8.652918 10.348886 8.608954 6.854174 48 H 6.998266 7.509621 8.502989 6.866323 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609483 6.740383 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402218 4.188442 6.811788 4.132503 4.810824 22 C 6.622631 7.216202 1.368392 7.975533 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874284 7.707617 1.466548 9.219145 9.076530 25 C 4.522272 4.151361 7.325862 5.119923 4.784047 26 C 9.083246 9.060683 2.503737 10.444409 10.427693 27 C 8.064140 7.477999 2.472177 9.355011 8.845355 28 C 10.270694 10.044787 3.769000 11.622406 11.422490 29 C 9.377964 8.637878 3.748474 10.650245 9.992454 30 C 10.408273 9.860952 4.259104 11.721402 11.230587 31 C 11.749453 11.073401 5.686460 13.046641 12.431124 32 H 2.760819 3.816948 4.306999 3.974933 4.781507 33 H 4.116698 4.454790 3.602457 5.440109 5.705746 34 H 2.947728 4.203393 4.621967 4.235533 5.205817 35 H 4.576348 3.790140 4.033838 5.595146 4.953747 36 H 3.408787 2.926057 5.315652 4.184061 3.783260 37 H 4.576541 4.561197 4.306012 5.529213 5.512100 38 H 3.955205 2.860592 4.879352 5.003837 4.168832 39 H 3.341528 1.079702 6.513794 3.859481 2.144235 40 H 2.146751 3.858636 8.628150 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338366 4.694729 7.039697 4.004219 5.209375 43 H 7.534218 8.247875 2.209275 8.878385 9.507500 44 H 5.391285 4.667080 8.066019 5.860535 5.182447 45 H 9.207990 9.454522 2.733926 10.574682 10.798334 46 H 7.300192 6.520109 2.654665 8.544049 7.873879 47 H 11.200691 11.071990 4.642849 12.562480 12.449444 48 H 9.714050 8.717969 4.613319 10.928735 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763760 8.794370 0.000000 24 C 7.858195 2.533826 9.730168 0.000000 25 C 2.084631 7.647182 5.213023 8.084684 0.000000 26 C 8.895694 3.025001 11.030071 1.398391 9.195955 27 C 8.066057 3.762967 9.672804 1.398285 7.950489 28 C 9.966167 4.404188 12.122373 2.416914 10.061396 29 C 9.230784 4.943139 10.896717 2.417045 8.932899 30 C 10.122777 5.206366 12.067115 2.792795 9.945880 31 C 11.372039 6.610484 13.330347 4.220170 11.050800 32 H 4.770405 4.224607 4.818666 5.677302 5.910396 33 H 3.242547 3.771766 6.090678 4.619520 3.878424 34 H 2.644511 4.386044 5.191175 5.900058 4.125571 35 H 6.310428 4.835702 5.722504 4.811635 6.487975 36 H 5.977266 5.788442 4.312079 6.337268 6.423217 37 H 6.866090 4.695513 5.916394 5.335342 7.509512 38 H 3.744337 5.583950 5.055366 5.570195 3.224898 39 H 4.676450 7.180692 3.364805 7.310549 4.233846 40 H 4.580506 8.491038 2.155722 9.946750 5.813573 41 H 5.645352 9.351515 2.135856 9.737068 5.297896 42 H 1.077179 6.805472 4.890352 8.200895 3.141137 43 H 7.495843 1.076215 9.760844 2.939877 8.430392 44 H 3.125130 8.496510 5.740721 8.695966 1.076922 45 H 9.011414 2.729075 11.279738 2.155586 9.531863 46 H 7.465879 4.019537 8.764756 2.137951 7.245548 47 H 10.812138 5.065278 13.112438 3.397100 10.965714 48 H 9.583960 5.880747 11.042278 3.397311 9.067769 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485676 8.364497 33 H 5.684645 4.935843 6.782457 6.166399 6.994904 34 H 6.905688 6.393450 8.135115 7.703957 8.492317 35 H 6.155313 4.567267 7.079536 5.745964 6.908931 36 H 7.641654 6.262157 8.679880 7.488446 8.617482 37 H 6.510028 5.477943 7.585313 6.716386 7.679769 38 H 6.878417 5.241762 7.733331 6.315577 7.492517 39 H 8.692007 6.902667 9.568025 7.970178 9.251658 40 H 11.115091 10.188876 12.341802 11.511526 12.528663 41 H 11.112969 9.373986 12.033268 10.441319 11.732309 42 H 9.172710 8.566279 10.323536 9.787206 10.608050 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810034 8.420347 10.573000 9.292799 10.339605 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310402 3.326629 0.000000 34 H 9.860025 2.569550 1.773748 0.000000 35 H 8.144494 3.051610 4.221809 4.677293 0.000000 36 H 9.885688 2.507717 4.711255 4.520812 1.771418 37 H 8.978004 2.481677 4.887657 4.824468 1.768631 38 H 8.661106 4.021567 2.530844 3.477143 3.441560 39 H 10.395787 4.260710 4.486808 4.652141 3.443781 40 H 13.880471 4.514212 6.118360 4.702370 6.481136 41 H 12.868367 5.748872 6.554734 6.208338 5.498382 42 H 11.904173 4.686795 3.636818 2.543240 6.701908 43 H 6.621750 5.159313 4.589510 5.146978 5.893663 44 H 11.355639 6.844794 4.764701 5.173443 7.097978 45 H 4.571688 6.838858 5.867990 6.893400 6.637275 46 H 4.588435 5.533688 4.471856 5.918482 3.687653 47 H 2.665328 8.940389 7.657947 8.959196 8.104044 48 H 2.666965 8.006617 6.669994 8.255182 5.947837 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030777 4.588936 2.400735 0.000000 40 H 5.012726 6.203717 5.973799 4.938234 0.000000 41 H 4.425031 6.191363 4.726529 2.496964 4.284237 42 H 6.213062 6.990959 4.555220 5.339192 4.216686 43 H 6.831244 5.669366 6.558947 8.232597 9.327572 44 H 7.099283 8.264028 3.743433 4.593964 6.582523 45 H 7.975078 6.751383 7.385589 9.197417 11.158004 46 H 5.407595 4.834095 4.361597 5.890334 9.428248 47 H 9.673622 8.510778 8.750570 10.620951 13.245274 48 H 7.710654 7.101378 6.423437 7.945963 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129714 0.000000 43 H 10.390224 7.451958 0.000000 44 H 5.497807 4.153381 9.283164 0.000000 45 H 11.556148 9.167812 2.260229 10.223824 0.000000 46 H 8.356576 8.027150 4.769049 7.687998 4.279918 47 H 13.081594 11.124390 4.703255 11.485165 2.451355 48 H 10.378816 10.227705 6.322890 9.316600 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2470700639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2072381350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3139 619. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000003473 -0.000002112 2 9 0.000000193 -0.000003803 -0.000001382 3 9 0.000000337 -0.000000422 -0.000001584 4 8 -0.000000107 0.000001508 0.000000557 5 7 -0.000000815 -0.000001867 0.000002805 6 7 0.000000298 0.000000199 -0.000001234 7 7 -0.000001094 -0.000000270 0.000003981 8 7 -0.000001402 -0.000002455 0.000004962 9 7 -0.000000235 0.000005685 0.000001779 10 6 0.000000023 -0.000000364 -0.000000278 11 6 0.000000546 -0.000000720 -0.000002078 12 6 -0.000000390 -0.000001976 0.000001237 13 6 0.000000094 -0.000000396 -0.000000646 14 6 0.000000910 0.000001042 -0.000003453 15 6 0.000000408 -0.000001090 -0.000001816 16 6 0.000000364 -0.000002088 -0.000001076 17 6 0.000000149 0.000001315 -0.000000339 18 6 0.000000287 -0.000000549 -0.000001041 19 6 0.000000257 -0.000002165 -0.000001427 20 6 0.000000303 0.000001355 -0.000000713 21 6 -0.000000980 -0.000003310 0.000003501 22 6 0.000000280 -0.000002550 -0.000001459 23 6 0.000000304 -0.000000381 -0.000001349 24 6 0.000000143 0.000000734 -0.000000438 25 6 -0.000001226 -0.000000763 0.000005096 26 6 0.000000120 0.000000088 -0.000000396 27 6 0.000000110 0.000002716 0.000000039 28 6 -0.000000012 0.000001342 0.000000170 29 6 0.000000019 0.000003986 0.000000643 30 6 -0.000000062 0.000003300 0.000000699 31 6 -0.000000226 0.000004581 0.000001323 32 1 0.000000650 -0.000002022 -0.000002796 33 1 -0.000000508 -0.000001722 0.000001722 34 1 -0.000000297 -0.000003484 0.000000644 35 1 0.000000806 0.000002360 -0.000002807 36 1 0.000001007 0.000001363 -0.000003680 37 1 0.000001262 0.000000767 -0.000004832 38 1 -0.000000411 0.000001465 0.000001886 39 1 0.000000053 0.000002645 0.000000094 40 1 0.000000334 -0.000003517 -0.000001882 41 1 0.000000232 0.000002669 -0.000000509 42 1 -0.000000907 -0.000004683 0.000002832 43 1 0.000000227 -0.000003509 -0.000001362 44 1 -0.000001599 0.000000356 0.000006237 45 1 0.000000151 -0.000001424 -0.000000792 46 1 0.000000116 0.000003211 -0.000000009 47 1 -0.000000041 0.000000822 0.000000241 48 1 -0.000000064 0.000005491 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000021 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.86D-11 DEPred=-3.86D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.33190636D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79570 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 0.00000 0.00000 0.00000 0.00000 -1.01573 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05765 D12 3.12706 0.00000 0.00000 0.00000 0.00000 3.12706 D13 1.96349 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24632 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17690 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81954 0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.94664 0.00000 0.00000 0.00000 0.00000 -2.94663 D38 -0.89617 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00001 0.00001 1.85362 D64 -1.27817 0.00000 0.00000 0.00001 0.00001 -1.27816 D65 -2.27088 0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88053 0.00000 0.00000 0.00001 0.00001 0.88054 D67 -0.17794 0.00000 0.00000 0.00001 0.00001 -0.17793 D68 2.97347 0.00000 0.00000 0.00001 0.00001 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 0.00000 0.00000 0.00001 0.00001 -3.03715 D90 0.10463 0.00000 0.00000 0.00001 0.00001 0.10464 D91 0.10999 0.00000 0.00000 0.00001 0.00001 0.11001 D92 -3.03140 0.00000 0.00000 0.00001 0.00001 -3.03139 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.291576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589765 2.604812 2 9 0 -3.553205 -0.922555 1.742793 3 9 0 -6.929480 -0.949126 -1.488787 4 8 0 -0.781924 0.296150 -1.225511 5 7 0 -2.162940 1.985911 0.796577 6 7 0 1.557644 -1.052125 0.242965 7 7 0 -1.952303 2.722385 -0.314921 8 7 0 -3.769970 3.465101 0.788658 9 7 0 8.637543 0.813760 -1.740320 10 6 0 -1.499926 -0.193402 -0.121952 11 6 0 -0.867514 -1.557403 0.270760 12 6 0 -1.361991 0.809631 1.042940 13 6 0 -2.968106 -0.399168 -0.485152 14 6 0 -0.773087 -2.484164 -0.937952 15 6 0 0.486258 -1.378428 0.890778 16 6 0 -3.928668 -0.756592 0.453175 17 6 0 -3.409649 -0.235995 -1.795242 18 6 0 2.649074 -0.943748 1.072461 19 6 0 -5.261915 -0.947309 0.151730 20 6 0 -4.738712 -0.418107 -2.151146 21 6 0 -3.256368 2.432429 1.429528 22 6 0 2.388540 -1.197923 2.391557 23 6 0 -5.642533 -0.770691 -1.166569 24 6 0 3.943385 -0.573157 0.490925 25 6 0 -2.940947 3.596727 -0.270649 26 6 0 5.117469 -0.564239 1.250493 27 6 0 4.009596 -0.218055 -0.859897 28 6 0 6.324760 -0.207234 0.682296 29 6 0 5.212672 0.139752 -1.438524 30 6 0 6.379286 0.147896 -0.669319 31 6 0 7.625284 0.515476 -1.260740 32 1 0 -1.527387 -1.994840 1.021248 33 1 0 -0.315907 1.101856 1.117501 34 1 0 -1.683404 0.381069 1.987328 35 1 0 -0.090136 -2.060907 -1.669899 36 1 0 -1.751072 -2.613722 -1.398585 37 1 0 -0.399910 -3.460466 -0.633881 38 1 0 -1.005498 1.237522 -1.313803 39 1 0 -2.679815 0.034286 -2.543604 40 1 0 -5.973247 -1.219387 0.915842 41 1 0 -5.075249 -0.290704 -3.168988 42 1 0 -3.627145 1.983705 2.335887 43 1 0 3.062507 -1.175424 3.230305 44 1 0 -3.059307 4.354083 -1.027065 45 1 0 5.093027 -0.845700 2.293865 46 1 0 3.100938 -0.226626 -1.443250 47 1 0 7.228192 -0.204262 1.274663 48 1 0 5.256814 0.414301 -2.482549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713574 4.673655 0.000000 4 O 4.531216 4.239819 6.277935 0.000000 5 N 4.945561 3.359662 6.046258 2.975120 0.000000 6 N 2.557852 5.327949 8.662612 3.073735 4.835172 7 N 5.860549 4.481368 6.295256 2.843515 1.349886 8 N 7.010932 4.495429 5.886821 4.798703 2.184174 9 N 9.332348 12.796922 15.668544 9.447715 11.156174 10 C 3.792637 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127755 6.341407 2.383656 3.809158 12 C 3.549336 2.879528 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953257 4.165822 6.368747 2.795159 4.992179 15 C 1.744967 4.153434 7.799988 2.981807 4.283211 16 C 5.204049 1.353377 3.579548 3.718635 3.279793 17 C 6.195074 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238433 9.915075 4.311586 5.640433 19 C 6.511867 2.334906 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593797 21 C 5.787722 3.382626 5.783012 4.211389 1.339997 22 C 1.711771 5.983398 10.096755 5.036594 5.778990 23 C 7.455126 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608423 11.058020 5.101999 6.627929 25 C 6.977632 4.985250 6.169039 4.057949 2.083026 26 C 4.699344 8.692027 12.360452 6.455518 7.727461 27 C 4.960115 8.029089 10.981501 4.832882 6.760294 28 C 6.069808 9.960449 13.451353 7.375506 8.767212 29 C 6.275435 9.385620 12.190982 6.000418 7.924874 30 C 6.751811 10.277087 13.379022 7.184307 8.859840 31 C 8.175440 11.663951 14.630045 8.410142 10.109602 32 H 2.791833 2.402990 6.047843 3.294280 4.037422 33 H 3.250117 3.869021 7.398555 2.521119 2.072698 34 H 3.180977 2.292462 6.432271 3.337995 2.055081 35 H 4.379212 4.993511 6.931485 2.496351 5.172693 36 H 4.822948 3.996997 5.440122 3.071897 5.113217 37 H 3.908807 4.693916 7.047906 3.822057 5.900636 38 H 5.136307 4.527639 6.317089 0.971578 2.520607 39 H 6.388348 4.477896 4.487694 2.325495 3.902923 40 H 6.928402 2.574599 2.601858 5.816535 4.980622 41 H 8.294218 5.180873 2.587425 4.749119 5.421276 42 H 5.646094 2.967082 5.842521 4.860729 2.124471 43 H 2.444569 6.785594 11.052641 6.066258 6.574372 44 H 7.932441 5.979879 6.581447 4.657539 3.120478 45 H 4.431104 8.664117 12.603962 6.942974 7.931516 46 H 4.882443 7.410317 10.056509 3.923942 6.133560 47 H 6.770411 10.815433 14.444070 8.406143 9.654987 48 H 7.094786 9.861903 12.302531 6.169317 8.262892 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006182 2.252428 0.000000 9 N 7.585508 10.854467 12.937223 0.000000 10 C 3.196764 2.956974 4.400790 10.315124 0.000000 11 C 2.477391 4.453805 5.823918 10.000649 1.553920 12 C 3.553922 2.418860 3.593681 10.379655 1.543397 13 C 4.630218 3.287085 4.147065 11.736172 1.526371 14 C 2.979531 5.374651 6.881588 10.004002 2.538059 15 C 1.293832 4.921073 6.448696 8.841483 2.524844 16 C 5.498285 4.074221 4.237974 12.852513 2.558660 17 C 5.430870 3.614861 4.528188 12.092967 2.539440 18 C 1.375147 6.044669 7.792472 6.845608 4.382218 19 C 6.820974 4.963663 4.701164 14.137756 3.846536 20 C 6.765932 4.582411 4.965905 13.439140 3.828558 21 C 6.060096 2.197218 1.319437 12.415038 3.519541 22 C 2.308266 6.444901 7.889254 7.756889 4.737822 23 C 7.342243 5.152154 5.027061 14.379161 4.311112 24 C 2.445947 6.802141 8.711603 5.379324 5.490853 25 C 6.489448 1.320549 1.351569 11.998595 4.057552 26 C 3.731689 7.951987 9.769107 4.820246 6.768385 27 C 2.814969 6.669890 8.763848 4.822622 5.558777 28 C 4.861302 8.836678 10.742483 3.501494 7.865922 29 C 4.196095 7.698658 9.833929 3.503586 6.848600 30 C 5.051787 8.727483 10.776685 2.586532 7.905572 31 C 6.444747 9.873965 11.947893 1.159155 9.223275 32 H 3.318411 4.921191 5.907134 10.901390 2.133739 33 H 2.985739 2.712147 4.198050 9.402894 2.148450 34 H 3.949840 3.294605 3.911754 10.982010 2.193796 35 H 2.718799 5.308815 7.079721 9.189182 2.805570 36 H 4.010096 5.448748 6.768462 10.944759 2.747875 37 H 3.225055 6.382735 7.832267 10.058269 3.485085 38 H 3.773024 2.024604 4.126107 9.661767 1.926788 39 H 5.186647 3.566816 4.905395 11.372574 2.703401 40 H 7.562741 5.763709 5.178323 14.988798 4.705344 41 H 7.497763 5.193958 5.610062 13.831182 4.698599 42 H 6.362281 3.221417 2.146823 12.977166 3.912267 43 H 3.347241 7.273917 8.612715 7.729489 5.746111 44 H 7.221931 2.096436 2.142938 12.241688 4.891882 45 H 4.092400 8.317071 9.970024 5.620681 7.051858 46 H 2.430335 5.958610 8.112931 5.641335 4.786949 47 H 5.825666 9.765937 11.604309 3.480340 8.839157 48 H 4.823142 7.873832 10.074276 3.484221 7.182984 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868236 3.845096 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857127 4.479927 17 C 3.532271 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377653 5.854523 4.257443 2.213532 19 C 4.438146 4.369268 2.442874 4.868152 5.811501 20 C 4.706357 4.807470 2.431242 4.633207 6.121750 21 C 4.792508 2.524201 3.430311 5.995376 5.368439 22 C 3.902421 4.462681 6.132464 4.768220 2.429731 23 C 5.048331 5.069753 2.784765 5.167181 6.493389 24 C 4.915481 5.510338 6.982242 5.285711 3.572123 25 C 5.581874 3.462156 4.001740 6.490158 6.151976 26 C 6.145427 6.626763 8.271411 6.570696 4.715974 27 C 5.182513 5.790585 6.990105 5.292958 4.101858 28 C 7.329470 7.762102 9.367878 7.628175 5.958462 29 C 6.539927 7.059220 8.253756 6.554755 5.483567 30 C 7.503859 7.955947 9.365198 7.626030 6.284214 31 C 8.875243 9.282487 10.661052 8.923826 7.692957 32 H 1.090878 2.809428 2.625088 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158538 2.616616 34 H 2.714766 1.085744 2.893507 4.194699 3.000947 35 H 2.150346 4.149349 3.528132 1.086882 2.712024 36 H 2.164070 4.222769 2.686965 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215819 2.421655 2.686493 3.747830 3.732118 39 H 3.706556 3.898861 2.123256 3.543490 4.880036 40 H 5.157412 5.039519 3.415613 5.663733 6.461511 41 H 5.580451 5.721832 3.413911 5.319529 6.971026 42 H 4.941636 2.860260 3.751090 6.231013 5.505667 43 H 4.934560 5.319887 7.125693 5.813687 3.485923 44 H 6.436923 4.441727 4.784911 7.210850 7.007912 45 H 6.334629 6.780280 8.538396 6.894962 4.845078 46 H 4.522986 5.212744 6.146626 4.512191 3.689293 47 H 8.269175 8.652913 10.348885 8.608953 6.854174 48 H 6.998266 7.509590 8.502979 6.866337 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740382 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402221 4.188451 6.811778 4.132507 4.810834 22 C 6.622629 7.216203 1.368392 7.975530 8.487754 23 C 2.358199 2.380525 8.590340 1.383466 1.382244 24 C 7.874280 7.707616 1.466548 9.219142 9.076529 25 C 4.522268 4.151364 7.325857 5.119919 4.784049 26 C 9.083243 9.060684 2.503737 10.444406 10.427694 27 C 8.064132 7.477994 2.472177 9.355005 8.845351 28 C 10.270691 10.044787 3.768999 11.622403 11.422490 29 C 9.377956 8.637873 3.748474 10.650238 9.992451 30 C 10.408266 9.860949 4.259104 11.721397 11.230585 31 C 11.749445 11.073398 5.686460 13.046635 12.431122 32 H 2.760818 3.816945 4.306999 3.974931 4.781504 33 H 4.116698 4.454791 3.602448 5.440109 5.705747 34 H 2.947729 4.203394 4.621957 4.235533 5.205819 35 H 4.576353 3.790143 4.033838 5.595151 4.953751 36 H 3.408793 2.926055 5.315653 4.184067 3.783261 37 H 4.576544 4.561196 4.306016 5.529216 5.512100 38 H 3.955202 2.860590 4.879354 5.003834 4.168829 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858636 8.628147 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338375 4.694742 7.039684 4.004230 5.209390 43 H 7.534216 8.247876 2.209275 8.878382 9.507501 44 H 5.391280 4.667081 8.066017 5.860529 5.182447 45 H 9.207989 9.454525 2.733926 10.574682 10.798336 46 H 7.300181 6.520102 2.654665 8.544041 7.873874 47 H 11.200689 11.071991 4.642849 12.562478 12.449445 48 H 9.714039 8.717962 4.613319 10.928727 10.035601 21 22 23 24 25 21 C 0.000000 22 C 6.780114 0.000000 23 C 4.763768 8.794369 0.000000 24 C 7.858178 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213021 8.084674 0.000000 26 C 8.895686 3.025002 11.030071 1.398391 9.195954 27 C 8.066026 3.762966 9.672800 1.398286 7.950461 28 C 9.966153 4.404188 12.122372 2.416914 10.061389 29 C 9.230750 4.943139 10.896713 2.417045 8.932867 30 C 10.122751 5.206366 12.067112 2.792794 9.945859 31 C 11.372010 6.610484 13.330344 4.220170 11.050774 32 H 4.770407 4.224607 4.818663 5.677303 5.910395 33 H 3.242546 3.771768 6.090678 4.619505 3.878425 34 H 2.644510 4.386040 5.191177 5.900044 4.125571 35 H 6.310431 4.835700 5.722509 4.811637 6.487977 36 H 5.977272 5.788441 4.312083 6.337270 6.423217 37 H 6.866093 4.695511 5.916396 5.335349 7.509513 38 H 3.744340 5.583957 5.055363 5.570193 3.224900 39 H 4.676461 7.180694 3.364805 7.310549 4.233852 40 H 4.580509 8.491035 2.155722 9.946746 5.813567 41 H 5.645364 9.351516 2.135856 9.737068 5.297899 42 H 1.077179 6.805463 4.890367 8.200875 3.141137 43 H 7.495838 1.076215 9.760843 2.939876 8.430396 44 H 3.125130 8.496516 5.740716 8.695957 1.076922 45 H 9.011416 2.729077 11.279738 2.155586 9.531874 46 H 7.465840 4.019536 8.764750 2.137951 7.245508 47 H 10.812129 5.065278 13.112437 3.397100 10.965714 48 H 9.583918 5.880746 11.042273 3.397311 9.067725 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111780 8.060189 7.485677 8.364497 33 H 5.684640 4.935812 6.782446 6.166368 6.994881 34 H 6.905679 6.393426 8.135104 7.703932 8.492297 35 H 6.155311 4.567277 7.079536 5.745974 6.908936 36 H 7.641653 6.262165 8.679880 7.488454 8.617487 37 H 6.510028 5.477961 7.585317 6.716405 7.679780 38 H 6.878422 5.241747 7.733332 6.315560 7.492509 39 H 8.692010 6.902664 9.568027 7.970174 9.251657 40 H 11.115088 10.188870 12.341798 11.511519 12.528658 41 H 11.112971 9.373985 12.033269 10.441318 11.732309 42 H 9.172697 8.566248 10.323517 9.787171 10.608022 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810037 8.420319 10.572996 9.292767 10.339585 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310377 3.326631 0.000000 34 H 9.860004 2.569551 1.773748 0.000000 35 H 8.144500 3.051610 4.221805 4.677291 0.000000 36 H 9.885693 2.507717 4.711253 4.520813 1.771418 37 H 8.978018 2.481677 4.887655 4.824467 1.768631 38 H 8.661095 4.021567 2.530846 3.477144 3.441559 39 H 10.395785 4.260706 4.486809 4.652143 3.443781 40 H 13.880464 4.514212 6.118360 4.702371 6.481142 41 H 12.868367 5.748868 6.554735 6.208340 5.498385 42 H 11.904141 4.686799 3.636815 2.543240 6.701913 43 H 6.621749 5.159313 4.589513 5.146974 5.893661 44 H 11.355615 6.844793 4.764702 5.173443 7.097979 45 H 4.571688 6.838857 5.867996 6.893399 6.637269 46 H 4.588435 5.533690 4.471816 5.918453 3.687670 47 H 2.665328 8.940389 7.657941 8.959188 8.104042 48 H 2.666965 8.006619 6.669956 8.255152 5.947852 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785408 0.000000 39 H 3.030771 4.588932 2.400734 0.000000 40 H 5.012734 6.203722 5.973796 4.938234 0.000000 41 H 4.425030 6.191361 4.726527 2.496964 4.284237 42 H 6.213072 6.990964 4.555223 5.339204 4.216695 43 H 6.831243 5.669364 6.558956 8.232599 9.327568 44 H 7.099282 8.264028 3.743434 4.593968 6.582514 45 H 7.975073 6.751375 7.385601 9.197421 11.158002 46 H 5.407608 4.834122 4.361572 5.890327 9.428240 47 H 9.673620 8.510778 8.750574 10.620954 13.245271 48 H 7.710666 7.101403 6.423412 7.945956 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129730 0.000000 43 H 10.390225 7.451949 0.000000 44 H 5.497809 4.153381 9.283171 0.000000 45 H 11.556151 9.167808 2.260232 10.223838 0.000000 46 H 8.356573 8.027113 4.769047 7.687959 4.279918 47 H 13.081596 11.124376 4.703256 11.485168 2.451355 48 H 10.378813 10.227664 6.322888 9.316555 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2474290995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075971722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2933 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003443 -0.000002076 2 9 0.000000196 -0.000003812 -0.000001360 3 9 0.000000331 -0.000000420 -0.000001616 4 8 -0.000000136 0.000001499 0.000000538 5 7 -0.000000911 -0.000001944 0.000002820 6 7 0.000000253 0.000000202 -0.000001286 7 7 -0.000001012 -0.000000293 0.000004086 8 7 -0.000001550 -0.000002531 0.000004880 9 7 -0.000000229 0.000005649 0.000001775 10 6 0.000000025 -0.000000361 -0.000000134 11 6 0.000000535 -0.000000729 -0.000002108 12 6 -0.000000412 -0.000001988 0.000001215 13 6 0.000000091 -0.000000446 -0.000000493 14 6 0.000000912 0.000001070 -0.000003427 15 6 0.000000401 -0.000001087 -0.000001840 16 6 0.000000237 -0.000002059 -0.000001255 17 6 0.000000180 0.000001344 -0.000000323 18 6 0.000000344 -0.000000557 -0.000000979 19 6 0.000000250 -0.000002162 -0.000001562 20 6 0.000000182 0.000001347 -0.000000736 21 6 -0.000000816 -0.000003290 0.000003447 22 6 0.000000209 -0.000002558 -0.000001422 23 6 0.000000421 -0.000000430 -0.000001041 24 6 0.000000103 0.000000740 -0.000000509 25 6 -0.000001193 -0.000000674 0.000005133 26 6 0.000000177 0.000000123 -0.000000376 27 6 0.000000119 0.000002699 0.000000043 28 6 0.000000013 0.000001399 0.000000026 29 6 0.000000134 0.000003970 0.000000695 30 6 -0.000000002 0.000003299 0.000000709 31 6 -0.000000367 0.000004573 0.000001378 32 1 0.000000678 -0.000002033 -0.000002801 33 1 -0.000000515 -0.000001731 0.000001716 34 1 -0.000000271 -0.000003436 0.000000597 35 1 0.000000804 0.000002354 -0.000002808 36 1 0.000000987 0.000001353 -0.000003702 37 1 0.000001265 0.000000755 -0.000004836 38 1 -0.000000383 0.000001516 0.000001873 39 1 0.000000089 0.000002680 0.000000030 40 1 0.000000401 -0.000003513 -0.000001925 41 1 0.000000228 0.000002688 -0.000000551 42 1 -0.000000921 -0.000004697 0.000002805 43 1 0.000000218 -0.000003511 -0.000001372 44 1 -0.000001613 0.000000369 0.000006243 45 1 0.000000141 -0.000001404 -0.000000756 46 1 0.000000107 0.000003194 -0.000000019 47 1 -0.000000077 0.000000829 0.000000251 48 1 -0.000000080 0.000005457 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -6.87D-11 DEPred=-2.29D-12 R= 3.00D+01 Trust test= 3.00D+01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.64131518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94663 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25176 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 -0.00000 0.00000 -0.00001 -0.00001 0.10962 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 0.00000 -0.00003 -0.00003 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00003 -0.00003 -0.17796 D68 2.97348 -0.00000 0.00000 -0.00003 -0.00003 2.97344 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10460 D91 0.11001 -0.00000 0.00000 -0.00005 -0.00005 0.10996 D92 -3.03139 -0.00000 0.00000 -0.00005 -0.00005 -3.03144 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.946054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589706 2.604819 2 9 0 -3.553218 -0.922607 1.742777 3 9 0 -6.929463 -0.949152 -1.488835 4 8 0 -0.781925 0.296195 -1.225477 5 7 0 -2.162982 1.985910 0.796615 6 7 0 1.557654 -1.052111 0.242963 7 7 0 -1.952321 2.722413 -0.314861 8 7 0 -3.770037 3.465074 0.788677 9 7 0 8.637576 0.813653 -1.740360 10 6 0 -1.499932 -0.193382 -0.121932 11 6 0 -0.867505 -1.557381 0.270765 12 6 0 -1.362024 0.809636 1.042975 13 6 0 -2.968106 -0.399161 -0.485151 14 6 0 -0.773072 -2.484128 -0.937957 15 6 0 0.486267 -1.378398 0.890780 16 6 0 -3.928671 -0.756621 0.453159 17 6 0 -3.409640 -0.235961 -1.795240 18 6 0 2.649084 -0.943723 1.072458 19 6 0 -5.261912 -0.947352 0.151698 20 6 0 -4.738697 -0.418084 -2.151160 21 6 0 -3.256438 2.432398 1.429541 22 6 0 2.388547 -1.197872 2.391558 23 6 0 -5.642521 -0.770706 -1.166600 24 6 0 3.943399 -0.573155 0.490916 25 6 0 -2.940980 3.596738 -0.270601 26 6 0 5.117474 -0.564179 1.250497 27 6 0 4.009625 -0.218134 -0.859927 28 6 0 6.324770 -0.207202 0.682292 29 6 0 5.212705 0.139645 -1.438562 30 6 0 6.379310 0.147843 -0.669344 31 6 0 7.625312 0.515393 -1.260773 32 1 0 -1.527371 -1.994833 1.021250 33 1 0 -0.315945 1.101873 1.117556 34 1 0 -1.683448 0.381058 1.987352 35 1 0 -0.090130 -2.060856 -1.669903 36 1 0 -1.751058 -2.613694 -1.398587 37 1 0 -0.399880 -3.460429 -0.633899 38 1 0 -1.005498 1.237570 -1.313750 39 1 0 -2.679803 0.034349 -2.543589 40 1 0 -5.973246 -1.219459 0.915798 41 1 0 -5.075228 -0.290659 -3.169002 42 1 0 -3.627236 1.983647 2.335878 43 1 0 3.062515 -1.175366 3.230307 44 1 0 -3.059330 4.354109 -1.027003 45 1 0 5.093022 -0.845571 2.293888 46 1 0 3.100974 -0.226747 -1.443291 47 1 0 7.228194 -0.204187 1.274671 48 1 0 5.256858 0.414128 -2.482604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531189 4.239820 6.277936 0.000000 5 N 4.945535 3.359680 6.046256 2.975115 0.000000 6 N 2.557851 5.327966 8.662614 3.073740 4.835208 7 N 5.860511 4.481396 6.295280 2.843516 1.349886 8 N 7.010913 4.495450 5.886801 4.798690 2.184174 9 N 9.332349 12.796964 15.668550 9.447744 11.156276 10 C 3.792620 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127749 6.341409 2.383654 3.809160 12 C 3.549311 2.879535 6.363943 2.397084 1.444246 13 C 4.968419 2.362206 4.123375 2.410600 2.824838 14 C 3.953270 4.165801 6.368734 2.795164 4.992177 15 C 1.744968 4.153442 7.799992 2.981797 4.283218 16 C 5.204053 1.353378 3.579548 3.718636 3.279801 17 C 6.195070 3.606892 3.604398 2.740932 3.634361 18 C 2.534874 6.238455 9.915081 4.311580 5.640463 19 C 6.511876 2.334905 2.339247 4.849052 4.315473 20 C 7.345990 4.101542 2.349503 4.125909 4.593786 21 C 5.787710 3.382640 5.782985 4.211377 1.339997 22 C 1.711771 5.983415 10.096763 5.036574 5.778991 23 C 7.455132 3.585072 1.338618 4.976660 4.853899 24 C 3.973641 7.608451 11.058025 5.102005 6.627983 25 C 6.977600 4.985279 6.169052 4.057942 2.083026 26 C 4.699343 8.692049 12.360455 6.455509 7.727484 27 C 4.960117 8.029131 10.981510 4.832919 6.760401 28 C 6.069808 9.960476 13.451356 7.375507 8.767255 29 C 6.275437 9.385665 12.190991 6.000458 7.924991 30 C 6.751812 10.277125 13.379029 7.184328 8.859925 31 C 8.175441 11.663991 14.630051 8.410168 10.109697 32 H 2.791836 2.402983 6.047857 3.294280 4.037422 33 H 3.250075 3.869025 7.398554 2.521122 2.072697 34 H 3.180969 2.292466 6.432263 3.337996 2.055081 35 H 4.379225 4.993493 6.931460 2.496354 5.172692 36 H 4.822958 3.996965 5.440104 3.071911 5.113214 37 H 3.908832 4.693896 7.047899 3.822060 5.900636 38 H 5.136267 4.527648 6.317101 0.971578 2.520600 39 H 6.388341 4.477897 4.487694 2.325495 3.902904 40 H 6.928413 2.574598 2.601860 5.816535 4.980633 41 H 8.294219 5.180873 2.587424 4.749119 5.421260 42 H 5.646095 2.967080 5.842469 4.860714 2.124471 43 H 2.444568 6.785613 11.052651 6.066236 6.574370 44 H 7.932405 5.979911 6.581474 4.657534 3.120478 45 H 4.431103 8.664129 12.603963 6.942951 7.931502 46 H 4.882447 7.410366 10.056521 3.924005 6.133699 47 H 6.770410 10.815456 14.444071 8.406136 9.655012 48 H 7.094788 9.861954 12.302542 6.169374 8.263038 6 7 8 9 10 6 N 0.000000 7 N 5.184412 0.000000 8 N 7.006216 2.252428 0.000000 9 N 7.585508 10.854554 12.937346 0.000000 10 C 3.196779 2.956981 4.400783 10.315159 0.000000 11 C 2.477391 4.453810 5.823915 10.000649 1.553921 12 C 3.553961 2.418860 3.593681 10.379739 1.543397 13 C 4.630227 3.287102 4.147053 11.736197 1.526371 14 C 2.979519 5.374658 6.881575 10.003974 2.538058 15 C 1.293832 4.921070 6.448703 8.841483 2.524844 16 C 5.498296 4.074247 4.237978 12.852542 2.558660 17 C 5.430874 3.614869 4.528154 12.092978 2.539440 18 C 1.375147 6.044678 7.792505 6.845608 4.382227 19 C 6.820982 4.963692 4.701164 14.137779 3.846536 20 C 6.765934 4.582423 4.965869 13.439145 3.828558 21 C 6.060136 2.197218 1.319437 12.415159 3.519531 22 C 2.308266 6.444880 7.889263 7.756890 4.737817 23 C 7.342247 5.152176 5.027041 14.379172 4.311111 24 C 2.445947 6.802173 8.711662 5.379324 5.490871 25 C 6.489473 1.320549 1.351569 11.998697 4.057553 26 C 3.731691 7.951984 9.769136 4.820246 6.768391 27 C 2.814968 6.669986 8.763964 4.822622 5.558819 28 C 4.861304 8.836696 10.742535 3.501494 7.865935 29 C 4.196094 7.698766 9.834060 3.503585 6.848643 30 C 5.051787 8.727551 10.776785 2.586531 7.905602 31 C 6.444747 9.874044 11.948006 1.159155 9.223308 32 H 3.318409 4.921197 5.907134 10.901387 2.133740 33 H 2.985788 2.712139 4.198052 9.402994 2.148451 34 H 3.949887 3.294604 3.911756 10.982099 2.193796 35 H 2.718790 5.308818 7.079706 9.189158 2.805568 36 H 4.010088 5.448762 6.768444 10.944735 2.747876 37 H 3.225031 6.382741 7.832258 10.058213 3.485085 38 H 3.773028 2.024602 4.126094 9.661810 1.926790 39 H 5.186648 3.566812 4.905353 11.372580 2.703402 40 H 7.562749 5.763741 5.178334 14.988824 4.705343 41 H 7.497762 5.193965 5.610016 13.831179 4.698599 42 H 6.362327 3.221417 2.146823 12.977297 3.912251 43 H 3.347241 7.273890 8.612723 7.729492 5.746105 44 H 7.221950 2.096436 2.142937 12.241785 4.891886 45 H 4.092405 8.317028 9.970013 5.620680 7.051850 46 H 2.430332 5.958749 8.113077 5.641334 4.787007 47 H 5.825668 9.765933 11.604342 3.480340 8.839162 48 H 4.823140 7.873979 10.074442 3.484222 7.183039 11 12 13 14 15 11 C 0.000000 12 C 2.538431 0.000000 13 C 2.515037 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868246 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857109 4.479932 17 C 3.532277 3.652598 1.392092 3.569409 4.868055 18 C 3.658646 4.377685 5.854530 4.257437 2.213533 19 C 4.438145 4.369269 2.442875 4.868133 5.811506 20 C 4.706362 4.807464 2.431242 4.633205 6.121752 21 C 4.792505 2.524201 3.430292 5.995363 5.368451 22 C 3.902421 4.462685 6.132465 4.768225 2.429732 23 C 5.048332 5.069750 2.784765 5.167169 6.493393 24 C 4.915482 5.510389 6.982255 5.285697 3.572124 25 C 5.581875 3.462156 4.001747 6.490156 6.151976 26 C 6.145429 6.626789 8.271415 6.570698 4.715976 27 C 5.182513 5.790679 6.990133 5.292920 4.101858 28 C 7.329472 7.762143 9.367888 7.628169 5.958463 29 C 6.539927 7.059319 8.253785 6.554717 5.483567 30 C 7.503860 7.956020 9.365219 7.626007 6.284214 31 C 8.875243 9.282567 10.661075 8.923799 7.692957 32 H 1.090878 2.809423 2.625096 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158546 2.616622 34 H 2.714771 1.085744 2.893503 4.194701 3.000970 35 H 2.150346 4.149355 3.528117 1.086882 2.712025 36 H 2.164070 4.222767 2.686956 1.088772 3.431149 37 H 2.158397 4.687332 3.998658 1.088525 2.728508 38 H 3.215817 2.421651 2.686502 3.747836 3.732104 39 H 3.706565 3.898853 2.123257 3.543502 4.880036 40 H 5.157408 5.039520 3.415613 5.663710 6.461517 41 H 5.580458 5.721824 3.413911 5.319531 6.971028 42 H 4.941629 2.860260 3.751057 6.230993 5.505685 43 H 4.934560 5.319887 7.125693 5.813692 3.485923 44 H 6.436926 4.441727 4.784924 7.210852 7.007908 45 H 6.334634 6.780274 8.538391 6.894980 4.845081 46 H 4.522986 5.212865 6.146665 4.512135 3.689293 47 H 8.269177 8.652940 10.348889 8.608955 6.854175 48 H 6.998264 7.509709 8.503016 6.866285 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740383 0.000000 19 C 1.380141 2.779848 7.964401 0.000000 20 C 2.748313 1.387891 8.077582 2.420130 0.000000 21 C 3.402214 4.188415 6.811819 4.132495 4.810796 22 C 6.622638 7.216199 1.368392 7.975542 8.487754 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874298 7.707619 1.466548 9.219156 9.076530 25 C 4.522289 4.151355 7.325873 5.119943 4.784044 26 C 9.083255 9.060680 2.503737 10.444417 10.427690 27 C 8.064161 7.478009 2.472178 9.355028 8.845360 28 C 10.270706 10.044787 3.769000 11.622416 11.422488 29 C 9.377988 8.637889 3.748475 10.650263 9.992460 30 C 10.408291 9.860958 4.259105 11.721417 11.230589 31 C 11.749473 11.073408 5.686461 13.046657 12.431126 32 H 2.760822 3.816960 4.306998 3.974939 4.781520 33 H 4.116699 4.454787 3.602484 5.440110 5.705743 34 H 2.947726 4.203386 4.622003 4.235529 5.205810 35 H 4.576332 3.790131 4.033836 5.595127 4.953734 36 H 3.408765 2.926063 5.315649 4.184039 3.783260 37 H 4.576530 4.561201 4.306002 5.529202 5.512102 38 H 3.955212 2.860598 4.879344 5.003847 4.168839 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628160 1.078836 3.401844 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338348 4.694693 7.039739 4.004193 5.209334 43 H 7.534227 8.247872 2.209275 8.878396 9.507500 44 H 5.391308 4.667081 8.066024 5.860562 5.182453 45 H 9.207993 9.454515 2.733927 10.574687 10.798329 46 H 7.300219 6.520126 2.654666 8.544070 7.873889 47 H 11.200700 11.071986 4.642849 12.562488 12.449439 48 H 9.714077 8.717985 4.613319 10.928755 10.035614 21 22 23 24 25 21 C 0.000000 22 C 6.780132 0.000000 23 C 4.763740 8.794375 0.000000 24 C 7.858244 2.533826 9.730172 0.000000 25 C 2.084630 7.647173 5.213033 8.084713 0.000000 26 C 8.895725 3.025000 11.030073 1.398391 9.195959 27 C 8.066142 3.762969 9.672813 1.398285 7.950564 28 C 9.966213 4.404187 12.122376 2.416914 10.061417 29 C 9.230878 4.943141 10.896726 2.417045 8.932985 30 C 10.122852 5.206367 12.067122 2.792795 9.945938 31 C 11.372123 6.610485 13.330354 4.220170 11.050867 32 H 4.770403 4.224607 4.818676 5.677301 5.910401 33 H 3.242550 3.771762 6.090676 4.619567 3.878420 34 H 2.644512 4.386063 5.191169 5.900105 4.125571 35 H 6.310418 4.835706 5.722486 4.811627 6.487971 36 H 5.977250 5.788444 4.312066 6.337260 6.423219 37 H 6.866084 4.695517 5.916389 5.335319 7.509512 38 H 3.744328 5.583926 5.055375 5.570200 3.224892 39 H 4.676421 7.180685 3.364805 7.310546 4.233829 40 H 4.580506 8.491050 2.155722 9.946762 5.813598 41 H 5.645319 9.351513 2.135856 9.737064 5.297886 42 H 1.077179 6.805499 4.890316 8.200953 3.141137 43 H 7.495857 1.076215 9.760850 2.939877 8.430379 44 H 3.125130 8.496495 5.740740 8.695988 1.076922 45 H 9.011418 2.729073 11.279738 2.155586 9.531837 46 H 7.465982 4.019540 8.764768 2.137951 7.245650 47 H 10.812172 5.065276 13.112439 3.397100 10.965719 48 H 9.584075 5.880749 11.042290 3.397311 9.067884 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800977 6.111776 8.060188 7.485673 8.364495 33 H 5.684668 4.935930 6.782494 6.166489 6.994971 34 H 6.905720 6.393520 8.135157 7.704031 8.492378 35 H 6.155317 4.567240 7.079534 5.745936 6.908916 36 H 7.641655 6.262134 8.679877 7.488422 8.617468 37 H 6.510024 5.477892 7.585299 6.716333 7.679733 38 H 6.878405 5.241802 7.733329 6.315621 7.492540 39 H 8.692000 6.902675 9.568020 7.970186 9.251660 40 H 11.115102 10.188894 12.341815 11.511545 12.528680 41 H 11.112963 9.373987 12.033261 10.441319 11.732306 42 H 9.172755 8.566368 10.323594 9.787303 10.608134 43 H 2.918228 4.306196 4.251121 5.305743 5.287655 44 H 9.810030 8.420418 10.573012 9.292881 10.339657 45 H 1.080945 3.393225 2.126489 3.862144 3.379667 46 H 3.381809 1.079831 3.861521 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310474 3.326622 0.000000 34 H 9.860090 2.569547 1.773748 0.000000 35 H 8.144477 3.051610 4.221821 4.677298 0.000000 36 H 9.885671 2.507716 4.711259 4.520807 1.771418 37 H 8.977965 2.481677 4.887661 4.824471 1.768631 38 H 8.661134 4.021567 2.530839 3.477140 3.441562 39 H 10.395789 4.260723 4.486805 4.652135 3.443779 40 H 13.880488 4.514214 6.118361 4.702367 6.481115 41 H 12.868363 5.748887 6.554731 6.208330 5.498371 42 H 11.904265 4.686789 3.636824 2.543241 6.701896 43 H 6.621751 5.159313 4.589501 5.146994 5.893668 44 H 11.355702 6.844801 4.764696 5.173443 7.097974 45 H 4.571688 6.838861 5.867983 6.893412 6.637291 46 H 4.588434 5.533685 4.471968 5.918566 3.687609 47 H 2.665328 8.940388 7.657970 8.959229 8.104048 48 H 2.666965 8.006613 6.670103 8.255267 5.947799 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923683 4.785411 0.000000 39 H 3.030797 4.588947 2.400738 0.000000 40 H 5.012698 6.203701 5.973809 4.938234 0.000000 41 H 4.425038 6.191369 4.726536 2.496964 4.284237 42 H 6.213037 6.990948 4.555209 5.339157 4.216666 43 H 6.831247 5.669372 6.558921 8.232588 9.327586 44 H 7.099290 8.264030 3.743429 4.593952 6.582555 45 H 7.975090 6.751399 7.385559 9.197405 11.158012 46 H 5.407562 4.834025 4.361664 5.890349 9.428268 47 H 9.673623 8.510773 8.750558 10.620942 13.245285 48 H 7.710621 7.101309 6.423502 7.945976 11.846222 41 42 43 44 45 41 H 0.000000 42 H 6.129669 0.000000 43 H 10.390222 7.451988 0.000000 44 H 5.497806 4.153381 9.283143 0.000000 45 H 11.556141 9.167832 2.260223 10.223788 0.000000 46 H 8.356580 8.027252 4.769054 7.688099 4.279919 47 H 13.081585 11.124439 4.703253 11.485160 2.451353 48 H 10.378818 10.227819 6.322894 9.316716 4.942525 46 47 48 46 H 0.000000 47 H 4.941838 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2458810508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2060491246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1327 227. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000003475 -0.000002156 2 9 0.000000237 -0.000003806 -0.000001383 3 9 0.000000614 -0.000000398 -0.000001458 4 8 0.000000023 0.000001372 0.000000532 5 7 -0.000000456 -0.000001917 0.000002881 6 7 0.000000516 0.000000269 -0.000001390 7 7 -0.000001058 -0.000000274 0.000003963 8 7 -0.000000977 -0.000002368 0.000005036 9 7 -0.000000183 0.000005712 0.000001739 10 6 0.000000046 -0.000000396 -0.000000340 11 6 0.000000453 -0.000000629 -0.000002123 12 6 -0.000000379 -0.000001893 0.000001343 13 6 0.000000236 -0.000000316 -0.000000690 14 6 0.000000936 0.000000989 -0.000003502 15 6 0.000000415 -0.000001190 -0.000001585 16 6 -0.000000013 -0.000002202 -0.000000958 17 6 0.000000111 0.000001269 -0.000000416 18 6 0.000000022 -0.000000613 -0.000001121 19 6 0.000000588 -0.000002118 -0.000001312 20 6 0.000000235 0.000001316 -0.000000591 21 6 -0.000001382 -0.000003356 0.000003496 22 6 0.000000378 -0.000002558 -0.000001396 23 6 -0.000000028 -0.000000370 -0.000001659 24 6 0.000000275 0.000000779 -0.000000356 25 6 -0.000001713 -0.000000746 0.000005083 26 6 0.000000058 0.000000025 -0.000000343 27 6 0.000000040 0.000002765 -0.000000089 28 6 0.000000006 0.000001299 0.000000368 29 6 -0.000000158 0.000003969 0.000000608 30 6 0.000000028 0.000003352 0.000000600 31 6 -0.000000202 0.000004566 0.000001362 32 1 0.000000562 -0.000001998 -0.000002783 33 1 -0.000000524 -0.000001709 0.000001734 34 1 -0.000000306 -0.000003561 0.000000604 35 1 0.000000828 0.000002385 -0.000002814 36 1 0.000001022 0.000001380 -0.000003639 37 1 0.000001269 0.000000783 -0.000004809 38 1 -0.000000502 0.000001540 0.000001849 39 1 0.000000084 0.000002644 0.000000108 40 1 0.000000281 -0.000003503 -0.000001931 41 1 0.000000239 0.000002667 -0.000000525 42 1 -0.000000865 -0.000004635 0.000002802 43 1 0.000000224 -0.000003491 -0.000001381 44 1 -0.000001523 0.000000325 0.000006203 45 1 0.000000133 -0.000001434 -0.000000843 46 1 0.000000130 0.000003206 0.000000041 47 1 -0.000000001 0.000000829 0.000000232 48 1 -0.000000049 0.000005513 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000058 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 3.73D-11 DEPred=-2.95D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.71306267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47535 0.52465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00001 1.96349 D14 -2.24634 0.00000 0.00001 0.00000 0.00001 -2.24632 D15 -0.17692 0.00000 0.00001 0.00000 0.00001 -0.17690 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00001 -0.90842 D31 1.24178 0.00000 0.00001 -0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96975 D34 -0.81956 0.00000 0.00001 -0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 -0.00000 0.00001 1.23092 D36 1.18633 0.00000 0.00001 -0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 -0.00000 0.00001 -2.94664 D38 -0.89618 0.00000 0.00001 -0.00000 0.00001 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79372 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10962 0.00000 0.00001 -0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 -0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00001 -0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 -0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 -0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 -0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 -0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 -0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 -0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 -0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00002 -0.00000 0.00001 1.85360 D64 -1.27819 0.00000 0.00002 -0.00000 0.00002 -1.27818 D65 -2.27090 0.00000 0.00002 -0.00000 0.00002 -2.27088 D66 0.88051 0.00000 0.00002 -0.00000 0.00002 0.88052 D67 -0.17796 0.00000 0.00002 -0.00000 0.00002 -0.17795 D68 2.97344 0.00000 0.00002 -0.00000 0.00002 2.97346 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00002 -0.00000 0.00002 -3.03717 D90 0.10460 0.00000 0.00002 -0.00000 0.00002 0.10462 D91 0.10996 0.00000 0.00003 -0.00000 0.00002 0.10998 D92 -3.03144 0.00000 0.00003 -0.00000 0.00003 -3.03141 D93 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.654602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589734 2.604816 2 9 0 -3.553211 -0.922581 1.742784 3 9 0 -6.929471 -0.949140 -1.488812 4 8 0 -0.781924 0.296172 -1.225495 5 7 0 -2.162962 1.985910 0.796596 6 7 0 1.557649 -1.052118 0.242964 7 7 0 -1.952315 2.722398 -0.314892 8 7 0 -3.770003 3.465089 0.788670 9 7 0 8.637560 0.813705 -1.740341 10 6 0 -1.499929 -0.193392 -0.121942 11 6 0 -0.867509 -1.557392 0.270762 12 6 0 -1.362008 0.809634 1.042957 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484146 -0.937955 15 6 0 0.486263 -1.378413 0.890779 16 6 0 -3.928669 -0.756607 0.453166 17 6 0 -3.409644 -0.235978 -1.795242 18 6 0 2.649079 -0.943735 1.072460 19 6 0 -5.261913 -0.947331 0.151713 20 6 0 -4.738704 -0.418096 -2.151153 21 6 0 -3.256402 2.432415 1.429537 22 6 0 2.388543 -1.197897 2.391558 23 6 0 -5.642527 -0.770699 -1.166586 24 6 0 3.943392 -0.573156 0.490921 25 6 0 -2.940966 3.596732 -0.270624 26 6 0 5.117472 -0.564209 1.250495 27 6 0 4.009611 -0.218094 -0.859912 28 6 0 6.324765 -0.207219 0.682294 29 6 0 5.212689 0.139698 -1.438543 30 6 0 6.379298 0.147869 -0.669332 31 6 0 7.625298 0.515434 -1.260756 32 1 0 -1.527379 -1.994836 1.021249 33 1 0 -0.315926 1.101865 1.117529 34 1 0 -1.683426 0.381063 1.987339 35 1 0 -0.090133 -2.060881 -1.669901 36 1 0 -1.751064 -2.613708 -1.398586 37 1 0 -0.399895 -3.460447 -0.633890 38 1 0 -1.005499 1.237546 -1.313778 39 1 0 -2.679809 0.034317 -2.543597 40 1 0 -5.973246 -1.219423 0.915819 41 1 0 -5.075238 -0.290682 -3.168996 42 1 0 -3.627188 1.983679 2.335886 43 1 0 3.062511 -1.175393 3.230307 44 1 0 -3.059321 4.354095 -1.027034 45 1 0 5.093025 -0.845636 2.293876 46 1 0 3.100956 -0.226686 -1.443270 47 1 0 7.228193 -0.204225 1.274667 48 1 0 5.256836 0.414214 -2.482577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945548 3.359671 6.046257 2.975118 0.000000 6 N 2.557851 5.327958 8.662613 3.073737 4.835191 7 N 5.860530 4.481381 6.295266 2.843516 1.349886 8 N 7.010922 4.495440 5.886814 4.798699 2.184174 9 N 9.332348 12.796943 15.668546 9.447729 11.156226 10 C 3.792628 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549323 2.879531 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165811 6.368740 2.795161 4.992178 15 C 1.744968 4.153438 7.799990 2.981803 4.283215 16 C 5.204051 1.353377 3.579548 3.718636 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634368 18 C 2.534874 6.238444 9.915078 4.311583 5.640448 19 C 6.511871 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593792 21 C 5.787715 3.382634 5.783002 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036584 5.778990 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608437 11.058022 5.102002 6.627957 25 C 6.977616 4.985264 6.169045 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455513 7.727473 27 C 4.960116 8.029110 10.981505 4.832901 6.760348 28 C 6.069808 9.960462 13.451355 7.375507 8.767234 29 C 6.275436 9.385642 12.190986 6.000438 7.924933 30 C 6.751811 10.277106 13.379025 7.184317 8.859884 31 C 8.175441 11.663971 14.630048 8.410155 10.109650 32 H 2.791835 2.402986 6.047850 3.294280 4.037422 33 H 3.250096 3.869023 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432267 3.337995 2.055081 35 H 4.379219 4.993502 6.931473 2.496352 5.172693 36 H 4.822953 3.996981 5.440113 3.071904 5.113216 37 H 3.908819 4.693906 7.047902 3.822059 5.900636 38 H 5.136288 4.527644 6.317094 0.971578 2.520605 39 H 6.388344 4.477896 4.487694 2.325495 3.902914 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294219 5.180873 2.587425 4.749119 5.421268 42 H 5.646093 2.967084 5.842501 4.860724 2.124471 43 H 2.444568 6.785603 11.052646 6.066247 6.574371 44 H 7.932423 5.979894 6.581459 4.657538 3.120478 45 H 4.431103 8.664123 12.603962 6.942962 7.931509 46 H 4.882445 7.410341 10.056514 3.923973 6.133630 47 H 6.770411 10.815445 14.444070 8.406139 9.655000 48 H 7.094787 9.861929 12.302536 6.169345 8.262966 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006200 2.252428 0.000000 9 N 7.585508 10.854513 12.937285 0.000000 10 C 3.196772 2.956977 4.400788 10.315141 0.000000 11 C 2.477391 4.453807 5.823918 10.000649 1.553921 12 C 3.553942 2.418860 3.593681 10.379697 1.543397 13 C 4.630222 3.287092 4.147061 11.736185 1.526371 14 C 2.979524 5.374654 6.881583 10.003988 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498291 4.074232 4.237978 12.852528 2.558660 17 C 5.430872 3.614863 4.528174 12.092972 2.539440 18 C 1.375147 6.044675 7.792489 6.845608 4.382223 19 C 6.820978 4.963675 4.701166 14.137767 3.846536 20 C 6.765933 4.582415 4.965891 13.439142 3.828558 21 C 6.060116 2.197218 1.319437 12.415098 3.519538 22 C 2.308266 6.444892 7.889257 7.756889 4.737819 23 C 7.342245 5.152163 5.027054 14.379166 4.311112 24 C 2.445947 6.802159 8.711632 5.379324 5.490862 25 C 6.489462 1.320549 1.351569 11.998648 4.057553 26 C 3.731690 7.951987 9.769121 4.820246 6.768388 27 C 2.814968 6.669940 8.763906 4.822621 5.558798 28 C 4.861303 8.836690 10.742509 3.501494 7.865928 29 C 4.196094 7.698714 9.833995 3.503585 6.848622 30 C 5.051787 8.727519 10.776736 2.586531 7.905587 31 C 6.444747 9.874007 11.947950 1.159155 9.223291 32 H 3.318410 4.921193 5.907135 10.901388 2.133739 33 H 2.985764 2.712144 4.198050 9.402944 2.148450 34 H 3.949864 3.294604 3.911755 10.982055 2.193796 35 H 2.718794 5.308816 7.079715 9.189169 2.805569 36 H 4.010092 5.448754 6.768455 10.944746 2.747875 37 H 3.225042 6.382738 7.832264 10.058240 3.485085 38 H 3.773027 2.024603 4.126102 9.661790 1.926789 39 H 5.186648 3.566813 4.905377 11.372576 2.703401 40 H 7.562745 5.763722 5.178330 14.988811 4.705344 41 H 7.497762 5.193959 5.610043 13.831180 4.698599 42 H 6.362304 3.221417 2.146823 12.977230 3.912261 43 H 3.347241 7.273904 8.612718 7.729490 5.746108 44 H 7.221942 2.096436 2.142938 12.241740 4.891884 45 H 4.092403 8.317051 9.970018 5.620680 7.051854 46 H 2.430333 5.958681 8.113004 5.641334 4.786978 47 H 5.825667 9.765938 11.604326 3.480340 8.839160 48 H 4.823141 7.873908 10.074360 3.484221 7.183011 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857118 4.479930 17 C 3.532274 3.652601 1.392092 3.569409 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868142 5.811504 20 C 4.706360 4.807467 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368445 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069751 2.784765 5.167175 6.493391 24 C 4.915482 5.510364 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001743 6.490157 6.151977 26 C 6.145428 6.626777 8.271413 6.570697 4.715975 27 C 5.182513 5.790632 6.990119 5.292939 4.101858 28 C 7.329471 7.762123 9.367883 7.628171 5.958463 29 C 6.539927 7.059270 8.253770 6.554736 5.483567 30 C 7.503859 7.955984 9.365208 7.626018 6.284214 31 C 8.875243 9.282527 10.661063 8.923812 7.692957 32 H 1.090878 2.809425 2.625092 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000958 35 H 2.150346 4.149352 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686960 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732112 39 H 3.706560 3.898857 2.123256 3.543496 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319530 6.971027 42 H 4.941634 2.860260 3.751078 6.231006 5.505676 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780277 8.538394 6.894971 4.845079 46 H 4.522986 5.212804 6.146645 4.512163 3.689293 47 H 8.269176 8.652927 10.348887 8.608954 6.854175 48 H 6.998265 7.509650 8.502997 6.866311 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740383 0.000000 19 C 1.380141 2.779848 7.964395 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402220 4.188437 6.811798 4.132504 4.810819 22 C 6.622633 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219149 9.076530 25 C 4.522278 4.151360 7.325866 5.119929 4.784046 26 C 9.083249 9.060682 2.503737 10.444411 10.427692 27 C 8.064146 7.478001 2.472177 9.355016 8.845356 28 C 10.270699 10.044787 3.769000 11.622409 11.422489 29 C 9.377972 8.637881 3.748474 10.650250 9.992455 30 C 10.408279 9.860953 4.259105 11.721407 11.230587 31 C 11.749459 11.073403 5.686460 13.046646 12.431124 32 H 2.760819 3.816952 4.306999 3.974934 4.781512 33 H 4.116698 4.454789 3.602466 5.440109 5.705745 34 H 2.947727 4.203390 4.621980 4.235531 5.205814 35 H 4.576342 3.790137 4.033837 5.595139 4.953742 36 H 3.408779 2.926059 5.315650 4.184053 3.783260 37 H 4.576537 4.561198 4.306008 5.529209 5.512101 38 H 3.955207 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338367 4.694723 7.039710 4.004218 5.209368 43 H 7.534221 8.247874 2.209275 8.878389 9.507500 44 H 5.391292 4.667080 8.066022 5.860543 5.182449 45 H 9.207991 9.454520 2.733927 10.574684 10.798332 46 H 7.300200 6.520114 2.654666 8.544055 7.873881 47 H 11.200695 11.071988 4.642849 12.562483 12.449442 48 H 9.714058 8.717974 4.613319 10.928741 10.035607 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858211 2.533826 9.730169 0.000000 25 C 2.084631 7.647179 5.213026 8.084695 0.000000 26 C 8.895705 3.025001 11.030072 1.398391 9.195958 27 C 8.066084 3.762968 9.672806 1.398286 7.950514 28 C 9.966183 4.404188 12.122374 2.416914 10.061405 29 C 9.230814 4.943140 10.896719 2.417045 8.932928 30 C 10.122801 5.206366 12.067117 2.792795 9.945901 31 C 11.372066 6.610484 13.330349 4.220170 11.050823 32 H 4.770405 4.224607 4.818669 5.677302 5.910398 33 H 3.242547 3.771765 6.090677 4.619537 3.878423 34 H 2.644511 4.386051 5.191173 5.900075 4.125571 35 H 6.310427 4.835703 5.722497 4.811632 6.487975 36 H 5.977263 5.788443 4.312074 6.337265 6.423218 37 H 6.866089 4.695514 5.916393 5.335334 7.509513 38 H 3.744336 5.583943 5.055368 5.570197 3.224897 39 H 4.676444 7.180689 3.364805 7.310548 4.233841 40 H 4.580510 8.491042 2.155722 9.946754 5.813581 41 H 5.645345 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805479 4.890348 8.200913 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430387 44 H 3.125130 8.496506 5.740726 8.695975 1.076922 45 H 9.011416 2.729075 11.279738 2.155586 9.531857 46 H 7.465912 4.019538 8.764759 2.137951 7.245581 47 H 10.812150 5.065277 13.112438 3.397100 10.965719 48 H 9.583997 5.880747 11.042281 3.397311 9.067806 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111778 8.060189 7.485675 8.364496 33 H 5.684654 4.935872 6.782471 6.166429 6.994927 34 H 6.905700 6.393473 8.135131 7.703981 8.492338 35 H 6.155313 4.567258 7.079534 5.745954 6.908926 36 H 7.641653 6.262149 8.679878 7.488438 8.617477 37 H 6.510025 5.477926 7.585307 6.716368 7.679756 38 H 6.878415 5.241775 7.733332 6.315591 7.492525 39 H 8.692005 6.902669 9.568023 7.970179 9.251658 40 H 11.115095 10.188882 12.341806 11.511532 12.528669 41 H 11.112967 9.373986 12.033265 10.441318 11.732307 42 H 9.172725 8.566307 10.323554 9.787237 10.608077 43 H 2.918229 4.306194 4.251122 5.305741 5.287653 44 H 9.810035 8.420371 10.573006 9.292827 10.339624 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310426 3.326626 0.000000 34 H 9.860047 2.569548 1.773748 0.000000 35 H 8.144487 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977990 2.481677 4.887658 4.824468 1.768631 38 H 8.661115 4.021567 2.530844 3.477143 3.441561 39 H 10.395787 4.260714 4.486807 4.652139 3.443780 40 H 13.880476 4.514213 6.118361 4.702369 6.481128 41 H 12.868365 5.748877 6.554733 6.208335 5.498378 42 H 11.904202 4.686795 3.636818 2.543240 6.701907 43 H 6.621750 5.159313 4.589507 5.146984 5.893665 44 H 11.355661 6.844796 4.764700 5.173443 7.097977 45 H 4.571688 6.838859 5.867990 6.893406 6.637279 46 H 4.588434 5.533687 4.471892 5.918509 3.687639 47 H 2.665328 8.940389 7.657956 8.959209 8.104045 48 H 2.666965 8.006616 6.670030 8.255210 5.947825 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030784 4.588940 2.400735 0.000000 40 H 5.012716 6.203711 5.973802 4.938234 0.000000 41 H 4.425034 6.191365 4.726530 2.496964 4.284237 42 H 6.213058 6.990958 4.555218 5.339185 4.216687 43 H 6.831245 5.669368 6.558939 8.232593 9.327577 44 H 7.099286 8.264029 3.743432 4.593960 6.582533 45 H 7.975081 6.751386 7.385581 9.197413 11.158007 46 H 5.407584 4.834073 4.361619 5.890338 9.428254 47 H 9.673621 8.510775 8.750567 10.620948 13.245278 48 H 7.710643 7.101355 6.423458 7.945966 11.846207 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497806 4.153381 9.283158 0.000000 45 H 11.556146 9.167818 2.260228 10.223815 0.000000 46 H 8.356576 8.027182 4.769051 7.688031 4.279919 47 H 13.081591 11.124406 4.703254 11.485167 2.451354 48 H 10.378815 10.227741 6.322891 9.316638 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466062876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067743630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000003446 -0.000002081 2 9 0.000000214 -0.000003802 -0.000001366 3 9 0.000000416 -0.000000410 -0.000001570 4 8 -0.000000051 0.000001446 0.000000519 5 7 -0.000000869 -0.000001953 0.000002966 6 7 0.000000335 0.000000225 -0.000001326 7 7 -0.000000962 -0.000000296 0.000003983 8 7 -0.000001354 -0.000002579 0.000004951 9 7 -0.000000270 0.000005646 0.000001788 10 6 0.000000023 -0.000000391 -0.000000122 11 6 0.000000493 -0.000000695 -0.000002166 12 6 -0.000000405 -0.000001989 0.000001263 13 6 0.000000136 -0.000000407 -0.000000518 14 6 0.000000939 0.000001075 -0.000003453 15 6 0.000000427 -0.000001104 -0.000001770 16 6 0.000000102 -0.000002099 -0.000001198 17 6 0.000000169 0.000001321 -0.000000347 18 6 0.000000199 -0.000000575 -0.000001072 19 6 0.000000378 -0.000002143 -0.000001505 20 6 0.000000165 0.000001330 -0.000000700 21 6 -0.000000963 -0.000003287 0.000003448 22 6 0.000000261 -0.000002569 -0.000001366 23 6 0.000000291 -0.000000425 -0.000001160 24 6 0.000000175 0.000000756 -0.000000472 25 6 -0.000001401 -0.000000623 0.000005124 26 6 0.000000113 0.000000090 -0.000000353 27 6 0.000000074 0.000002703 0.000000025 28 6 0.000000013 0.000001361 0.000000171 29 6 0.000000008 0.000003967 0.000000647 30 6 -0.000000052 0.000003310 0.000000694 31 6 -0.000000144 0.000004620 0.000001296 32 1 0.000000633 -0.000002028 -0.000002778 33 1 -0.000000508 -0.000001724 0.000001715 34 1 -0.000000263 -0.000003453 0.000000555 35 1 0.000000799 0.000002352 -0.000002797 36 1 0.000000991 0.000001356 -0.000003687 37 1 0.000001270 0.000000755 -0.000004826 38 1 -0.000000437 0.000001541 0.000001869 39 1 0.000000103 0.000002674 0.000000033 40 1 0.000000375 -0.000003505 -0.000001940 41 1 0.000000234 0.000002685 -0.000000562 42 1 -0.000000878 -0.000004663 0.000002753 43 1 0.000000221 -0.000003506 -0.000001376 44 1 -0.000001580 0.000000360 0.000006217 45 1 0.000000143 -0.000001415 -0.000000781 46 1 0.000000113 0.000003200 -0.000000001 47 1 -0.000000031 0.000000832 0.000000251 48 1 -0.000000062 0.000005483 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -6.37D-12 DEPred=-2.65D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.01897780D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00000 0.00000 -0.79569 D7 1.32850 -0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79372 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D66 0.88052 -0.00000 0.00000 -0.00001 -0.00001 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00002 -0.00002 -3.03719 D90 0.10462 -0.00000 0.00000 -0.00002 -0.00002 0.10460 D91 0.10998 -0.00000 0.00000 -0.00002 -0.00002 0.10997 D92 -3.03141 -0.00000 0.00000 -0.00002 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.538796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589714 2.604818 2 9 0 -3.553216 -0.922597 1.742779 3 9 0 -6.929466 -0.949149 -1.488828 4 8 0 -0.781925 0.296188 -1.225483 5 7 0 -2.162976 1.985910 0.796610 6 7 0 1.557653 -1.052113 0.242963 7 7 0 -1.952322 2.722407 -0.314871 8 7 0 -3.770026 3.465079 0.788678 9 7 0 8.637572 0.813667 -1.740354 10 6 0 -1.499931 -0.193385 -0.121936 11 6 0 -0.867506 -1.557384 0.270763 12 6 0 -1.362018 0.809636 1.042969 13 6 0 -2.968106 -0.399161 -0.485152 14 6 0 -0.773074 -2.484133 -0.937957 15 6 0 0.486266 -1.378402 0.890779 16 6 0 -3.928670 -0.756616 0.453161 17 6 0 -3.409641 -0.235967 -1.795242 18 6 0 2.649082 -0.943726 1.072459 19 6 0 -5.261912 -0.947344 0.151702 20 6 0 -4.738699 -0.418088 -2.151158 21 6 0 -3.256425 2.432403 1.429543 22 6 0 2.388546 -1.197880 2.391558 23 6 0 -5.642523 -0.770704 -1.166596 24 6 0 3.943397 -0.573155 0.490918 25 6 0 -2.940979 3.596735 -0.270607 26 6 0 5.117473 -0.564188 1.250497 27 6 0 4.009621 -0.218122 -0.859922 28 6 0 6.324769 -0.207207 0.682293 29 6 0 5.212701 0.139660 -1.438556 30 6 0 6.379306 0.147851 -0.669340 31 6 0 7.625309 0.515405 -1.260767 32 1 0 -1.527374 -1.994833 1.021249 33 1 0 -0.315939 1.101871 1.117546 34 1 0 -1.683440 0.381059 1.987347 35 1 0 -0.090131 -2.060863 -1.669903 36 1 0 -1.751059 -2.613698 -1.398588 37 1 0 -0.399885 -3.460434 -0.633896 38 1 0 -1.005500 1.237562 -1.313761 39 1 0 -2.679805 0.034338 -2.543593 40 1 0 -5.973246 -1.219446 0.915804 41 1 0 -5.075231 -0.290668 -3.169001 42 1 0 -3.627218 1.983658 2.335885 43 1 0 3.062513 -1.175374 3.230307 44 1 0 -3.059332 4.354103 -1.027012 45 1 0 5.093023 -0.845590 2.293885 46 1 0 3.100969 -0.226729 -1.443285 47 1 0 7.228193 -0.204198 1.274670 48 1 0 5.256852 0.414154 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531193 4.239820 6.277936 0.000000 5 N 4.945538 3.359675 6.046256 2.975117 0.000000 6 N 2.557852 5.327964 8.662614 3.073739 4.835203 7 N 5.860517 4.481388 6.295272 2.843516 1.349886 8 N 7.010914 4.495444 5.886807 4.798695 2.184174 9 N 9.332349 12.796958 15.668549 9.447740 11.156262 10 C 3.792623 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549314 2.879533 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953268 4.165805 6.368736 2.795163 4.992178 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204052 1.353378 3.579548 3.718636 3.279799 17 C 6.195070 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238451 9.915079 4.311581 5.640458 19 C 6.511874 2.334905 2.339247 4.849052 4.315471 20 C 7.345989 4.101542 2.349503 4.125910 4.593789 21 C 5.787709 3.382636 5.782993 4.211381 1.339997 22 C 1.711771 5.983412 10.096762 5.036577 5.778990 23 C 7.455131 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608447 11.058024 5.102005 6.627975 25 C 6.977605 4.985271 6.169048 4.057945 2.083026 26 C 4.699343 8.692045 12.360454 6.455511 7.727481 27 C 4.960116 8.029124 10.981509 4.832914 6.760385 28 C 6.069808 9.960471 13.451356 7.375507 8.767248 29 C 6.275437 9.385658 12.190990 6.000453 7.924974 30 C 6.751812 10.277119 13.379028 7.184325 8.859913 31 C 8.175441 11.663985 14.630051 8.410165 10.109684 32 H 2.791836 2.402984 6.047854 3.294280 4.037422 33 H 3.250081 3.869024 7.398554 2.521122 2.072697 34 H 3.180968 2.292465 6.432265 3.337995 2.055081 35 H 4.379223 4.993496 6.931464 2.496353 5.172692 36 H 4.822956 3.996971 5.440106 3.071909 5.113215 37 H 3.908828 4.693900 7.047900 3.822060 5.900636 38 H 5.136275 4.527646 6.317098 0.971578 2.520603 39 H 6.388341 4.477896 4.487694 2.325495 3.902909 40 H 6.928411 2.574598 2.601859 5.816535 4.980630 41 H 8.294219 5.180873 2.587424 4.749120 5.421264 42 H 5.646092 2.967081 5.842484 4.860719 2.124471 43 H 2.444568 6.785610 11.052649 6.066239 6.574369 44 H 7.932411 5.979902 6.581465 4.657536 3.120478 45 H 4.431103 8.664126 12.603962 6.942954 7.931503 46 H 4.882446 7.410358 10.056519 3.923995 6.133679 47 H 6.770410 10.815452 14.444071 8.406137 9.655008 48 H 7.094788 9.861946 12.302541 6.169365 8.263017 6 7 8 9 10 6 N 0.000000 7 N 5.184410 0.000000 8 N 7.006211 2.252428 0.000000 9 N 7.585508 10.854545 12.937329 0.000000 10 C 3.196777 2.956979 4.400785 10.315153 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553921 12 C 3.553955 2.418860 3.593681 10.379726 1.543397 13 C 4.630225 3.287097 4.147056 11.736194 1.526371 14 C 2.979520 5.374656 6.881579 10.003978 2.538059 15 C 1.293832 4.921071 6.448702 8.841483 2.524844 16 C 5.498294 4.074239 4.237977 12.852538 2.558660 17 C 5.430873 3.614866 4.528163 12.092977 2.539441 18 C 1.375147 6.044679 7.792500 6.845608 4.382226 19 C 6.820980 4.963683 4.701164 14.137775 3.846536 20 C 6.765933 4.582419 4.965879 13.439145 3.828558 21 C 6.060129 2.197218 1.319437 12.415141 3.519534 22 C 2.308266 6.444885 7.889260 7.756890 4.737817 23 C 7.342246 5.152169 5.027047 14.379170 4.311112 24 C 2.445947 6.802171 8.711653 5.379324 5.490868 25 C 6.489471 1.320549 1.351569 11.998686 4.057553 26 C 3.731691 7.951987 9.769131 4.820246 6.768390 27 C 2.814968 6.669974 8.763947 4.822622 5.558812 28 C 4.861304 8.836697 10.742527 3.501494 7.865933 29 C 4.196094 7.698753 9.834041 3.503585 6.848637 30 C 5.051787 8.727544 10.776770 2.586531 7.905598 31 C 6.444747 9.874036 11.947990 1.159155 9.223303 32 H 3.318409 4.921195 5.907133 10.901387 2.133739 33 H 2.985781 2.712141 4.198051 9.402978 2.148451 34 H 3.949878 3.294604 3.911755 10.982085 2.193796 35 H 2.718791 5.308818 7.079710 9.189161 2.805568 36 H 4.010089 5.448759 6.768448 10.944738 2.747876 37 H 3.225034 6.382740 7.832261 10.058221 3.485085 38 H 3.773029 2.024603 4.126099 9.661806 1.926789 39 H 5.186648 3.566812 4.905364 11.372579 2.703402 40 H 7.562748 5.763731 5.178331 14.988820 4.705343 41 H 7.497762 5.193962 5.610028 13.831180 4.698599 42 H 6.362319 3.221417 2.146823 12.977275 3.912256 43 H 3.347241 7.273895 8.612720 7.729491 5.746106 44 H 7.221949 2.096436 2.142938 12.241777 4.891885 45 H 4.092404 8.317037 9.970013 5.620680 7.051851 46 H 2.430333 5.958731 8.113056 5.641334 4.786998 47 H 5.825668 9.765937 11.604336 3.480340 8.839161 48 H 4.823140 7.873961 10.074419 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857112 4.479931 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377680 5.854529 4.257438 2.213533 19 C 4.438145 4.369268 2.442874 4.868136 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792505 2.524201 3.430298 5.995367 5.368448 22 C 3.902421 4.462683 6.132465 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167171 6.493392 24 C 4.915482 5.510381 6.982253 5.285699 3.572124 25 C 5.581874 3.462156 4.001744 6.490157 6.151977 26 C 6.145429 6.626784 8.271414 6.570697 4.715975 27 C 5.182513 5.790664 6.990129 5.292926 4.101858 28 C 7.329471 7.762136 9.367886 7.628170 5.958463 29 C 6.539927 7.059303 8.253781 6.554723 5.483567 30 C 7.503860 7.956009 9.365216 7.626011 6.284214 31 C 8.875243 9.282555 10.661071 8.923803 7.692957 32 H 1.090878 2.809424 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616622 34 H 2.714769 1.085744 2.893504 4.194699 3.000965 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421652 2.686500 3.747835 3.732108 39 H 3.706563 3.898855 2.123257 3.543499 4.880035 40 H 5.157408 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941631 2.860260 3.751067 6.230998 5.505681 43 H 4.934560 5.319886 7.125693 5.813691 3.485923 44 H 6.436925 4.441727 4.784920 7.210852 7.007910 45 H 6.334633 6.780274 8.538392 6.894977 4.845080 46 H 4.522986 5.212846 6.146659 4.512143 3.689293 47 H 8.269177 8.652935 10.348889 8.608954 6.854175 48 H 6.998265 7.509691 8.503011 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188425 6.811812 4.132499 4.810806 22 C 6.622637 7.216200 1.368392 7.975540 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707619 1.466548 9.219154 9.076530 25 C 4.522283 4.151357 7.325872 5.119935 4.784045 26 C 9.083253 9.060681 2.503737 10.444415 10.427691 27 C 8.064157 7.478007 2.472178 9.355024 8.845359 28 C 10.270704 10.044787 3.769000 11.622414 11.422488 29 C 9.377983 8.637887 3.748474 10.650259 9.992459 30 C 10.408288 9.860957 4.259105 11.721414 11.230589 31 C 11.749469 11.073407 5.686461 13.046653 12.431126 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602478 5.440110 5.705744 34 H 2.947727 4.203388 4.621994 4.235530 5.205812 35 H 4.576335 3.790133 4.033836 5.595131 4.953736 36 H 3.408771 2.926061 5.315649 4.184044 3.783260 37 H 4.576533 4.561200 4.306003 5.529204 5.512101 38 H 3.955210 2.860596 4.879347 5.003843 4.168836 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338356 4.694708 7.039728 4.004205 5.209350 43 H 7.534225 8.247873 2.209275 8.878393 9.507500 44 H 5.391299 4.667080 8.066025 5.860552 5.182450 45 H 9.207992 9.454517 2.733927 10.574686 10.798329 46 H 7.300213 6.520123 2.654666 8.544065 7.873887 47 H 11.200698 11.071987 4.642849 12.562486 12.449440 48 H 9.714072 8.717982 4.613319 10.928751 10.035613 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763748 8.794374 0.000000 24 C 7.858233 2.533826 9.730171 0.000000 25 C 2.084631 7.647175 5.213029 8.084710 0.000000 26 C 8.895717 3.025001 11.030073 1.398391 9.195961 27 C 8.066124 3.762969 9.672811 1.398285 7.950551 28 C 9.966203 4.404187 12.122376 2.416914 10.061415 29 C 9.230859 4.943141 10.896725 2.417045 8.932970 30 C 10.122836 5.206367 12.067120 2.792795 9.945929 31 C 11.372105 6.610485 13.330353 4.220170 11.050857 32 H 4.770403 4.224608 4.818673 5.677301 5.910399 33 H 3.242548 3.771763 6.090677 4.619557 3.878422 34 H 2.644511 4.386058 5.191171 5.900094 4.125571 35 H 6.310422 4.835705 5.722490 4.811628 6.487973 36 H 5.977256 5.788444 4.312069 6.337261 6.423218 37 H 6.866086 4.695516 5.916390 5.335324 7.509513 38 H 3.744332 5.583933 5.055371 5.570200 3.224895 39 H 4.676432 7.180686 3.364805 7.310547 4.233834 40 H 4.580507 8.491047 2.155722 9.946760 5.813589 41 H 5.645332 9.351513 2.135856 9.737065 5.297889 42 H 1.077179 6.805490 4.890331 8.200939 3.141137 43 H 7.495851 1.076215 9.760849 2.939877 8.430382 44 H 3.125130 8.496499 5.740732 8.695987 1.076922 45 H 9.011415 2.729074 11.279737 2.155586 9.531844 46 H 7.465961 4.019540 8.764766 2.137951 7.245632 47 H 10.812163 5.065277 13.112439 3.397100 10.965721 48 H 9.584052 5.880749 11.042288 3.397311 9.067864 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111777 8.060189 7.485674 8.364495 33 H 5.684663 4.935912 6.782486 6.166471 6.994957 34 H 6.905712 6.393505 8.135147 7.704014 8.492364 35 H 6.155316 4.567245 7.079534 5.745942 6.908919 36 H 7.641654 6.262139 8.679877 7.488427 8.617471 37 H 6.510024 5.477902 7.585302 6.716343 7.679740 38 H 6.878409 5.241795 7.733332 6.315614 7.492537 39 H 8.692002 6.902673 9.568021 7.970184 9.251660 40 H 11.115099 10.188890 12.341812 11.511541 12.528677 41 H 11.112965 9.373987 12.033263 10.441319 11.732307 42 H 9.172742 8.566348 10.323579 9.787282 10.608114 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810034 8.420407 10.573013 9.292869 10.339651 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310459 3.326624 0.000000 34 H 9.860076 2.569547 1.773748 0.000000 35 H 8.144480 3.051610 4.221818 4.677296 0.000000 36 H 9.885674 2.507716 4.711258 4.520808 1.771418 37 H 8.977972 2.481677 4.887660 4.824469 1.768631 38 H 8.661130 4.021567 2.530842 3.477142 3.441562 39 H 10.395789 4.260719 4.486806 4.652137 3.443779 40 H 13.880485 4.514214 6.118361 4.702368 6.481119 41 H 12.868365 5.748883 6.554732 6.208332 5.498373 42 H 11.904244 4.686791 3.636821 2.543241 6.701901 43 H 6.621751 5.159313 4.589503 5.146989 5.893667 44 H 11.355694 6.844798 4.764698 5.173443 7.097975 45 H 4.571688 6.838860 5.867984 6.893408 6.637287 46 H 4.588434 5.533686 4.471944 5.918548 3.687617 47 H 2.665328 8.940389 7.657965 8.959221 8.104047 48 H 2.666965 8.006614 6.670080 8.255249 5.947807 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923679 4.785410 0.000000 39 H 3.030792 4.588944 2.400736 0.000000 40 H 5.012705 6.203705 5.973806 4.938234 0.000000 41 H 4.425036 6.191367 4.726533 2.496964 4.284237 42 H 6.213046 6.990952 4.555214 5.339170 4.216676 43 H 6.831246 5.669371 6.558928 8.232590 9.327583 44 H 7.099288 8.264029 3.743431 4.593956 6.582543 45 H 7.975087 6.751395 7.385567 9.197408 11.158010 46 H 5.407569 4.834039 4.361652 5.890346 9.428264 47 H 9.673623 8.510774 8.750563 10.620944 13.245283 48 H 7.710628 7.101323 6.423490 7.945974 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129687 0.000000 43 H 10.390222 7.451978 0.000000 44 H 5.497805 4.153381 9.283149 0.000000 45 H 11.556142 9.167824 2.260224 10.223798 0.000000 46 H 8.356579 8.027230 4.769053 7.688082 4.279919 47 H 13.081587 11.124425 4.703253 11.485165 2.451354 48 H 10.378818 10.227795 6.322893 9.316697 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2461135412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062816155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2650 3. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000003481 -0.000002127 2 9 0.000000221 -0.000003802 -0.000001349 3 9 0.000000467 -0.000000406 -0.000001523 4 8 -0.000000031 0.000001443 0.000000531 5 7 -0.000000643 -0.000001904 0.000002875 6 7 0.000000430 0.000000256 -0.000001297 7 7 -0.000001076 -0.000000279 0.000003929 8 7 -0.000001219 -0.000002421 0.000004972 9 7 -0.000000256 0.000005687 0.000001778 10 6 0.000000033 -0.000000396 -0.000000242 11 6 0.000000493 -0.000000672 -0.000002137 12 6 -0.000000390 -0.000001968 0.000001288 13 6 0.000000180 -0.000000351 -0.000000670 14 6 0.000000932 0.000001042 -0.000003470 15 6 0.000000402 -0.000001142 -0.000001702 16 6 0.000000154 -0.000002135 -0.000001054 17 6 0.000000127 0.000001290 -0.000000378 18 6 0.000000178 -0.000000589 -0.000001098 19 6 0.000000393 -0.000002140 -0.000001393 20 6 0.000000258 0.000001331 -0.000000653 21 6 -0.000001155 -0.000003289 0.000003486 22 6 0.000000331 -0.000002542 -0.000001446 23 6 0.000000166 -0.000000380 -0.000001461 24 6 0.000000205 0.000000753 -0.000000405 25 6 -0.000001461 -0.000000748 0.000005125 26 6 0.000000004 0.000000039 -0.000000385 27 6 0.000000033 0.000002712 0.000000072 28 6 -0.000000016 0.000001273 0.000000414 29 6 -0.000000215 0.000003982 0.000000545 30 6 -0.000000111 0.000003306 0.000000705 31 6 0.000000089 0.000004656 0.000001203 32 1 0.000000602 -0.000002020 -0.000002779 33 1 -0.000000513 -0.000001716 0.000001720 34 1 -0.000000291 -0.000003505 0.000000611 35 1 0.000000813 0.000002366 -0.000002806 36 1 0.000001008 0.000001367 -0.000003666 37 1 0.000001269 0.000000764 -0.000004819 38 1 -0.000000465 0.000001511 0.000001863 39 1 0.000000074 0.000002642 0.000000088 40 1 0.000000313 -0.000003505 -0.000001907 41 1 0.000000242 0.000002666 -0.000000521 42 1 -0.000000882 -0.000004667 0.000002824 43 1 0.000000217 -0.000003501 -0.000001379 44 1 -0.000001564 0.000000333 0.000006224 45 1 0.000000158 -0.000001435 -0.000000830 46 1 0.000000134 0.000003222 0.000000011 47 1 0.000000022 0.000000824 0.000000237 48 1 -0.000000036 0.000005529 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000047 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -8.19D-12 DEPred=-3.54D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.35153505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79569 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17691 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 -0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89691 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00003 0.00003 1.85362 D64 -1.27819 0.00000 0.00000 0.00003 0.00003 -1.27815 D65 -2.27090 0.00000 0.00000 0.00003 0.00003 -2.27086 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88055 D67 -0.17796 0.00000 0.00000 0.00003 0.00003 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13686 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00005 0.00005 -3.03714 D90 0.10460 0.00000 0.00000 0.00005 0.00005 0.10466 D91 0.10997 0.00000 0.00000 0.00006 0.00006 0.11002 D92 -3.03143 0.00000 0.00000 0.00006 0.00006 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.483134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735922 -1.589773 2.604813 2 9 0 -3.553203 -0.922543 1.742795 3 9 0 -6.929482 -0.949124 -1.488781 4 8 0 -0.781923 0.296142 -1.225518 5 7 0 -2.162933 1.985911 0.796570 6 7 0 1.557642 -1.052127 0.242966 7 7 0 -1.952303 2.722379 -0.314934 8 7 0 -3.769959 3.465107 0.788656 9 7 0 8.637537 0.813777 -1.740315 10 6 0 -1.499925 -0.193404 -0.121955 11 6 0 -0.867515 -1.557406 0.270761 12 6 0 -1.361985 0.809632 1.042934 13 6 0 -2.968106 -0.399169 -0.485153 14 6 0 -0.773089 -2.484171 -0.937948 15 6 0 0.486257 -1.378432 0.890779 16 6 0 -3.928667 -0.756586 0.453177 17 6 0 -3.409649 -0.236003 -1.795243 18 6 0 2.649072 -0.943752 1.072462 19 6 0 -5.261914 -0.947302 0.151734 20 6 0 -4.738713 -0.418115 -2.151145 21 6 0 -3.256356 2.432436 1.429527 22 6 0 2.388539 -1.197930 2.391558 23 6 0 -5.642534 -0.770691 -1.166566 24 6 0 3.943382 -0.573157 0.490927 25 6 0 -2.940944 3.596724 -0.270660 26 6 0 5.117470 -0.564259 1.250490 27 6 0 4.009589 -0.218031 -0.859889 28 6 0 6.324761 -0.207249 0.682294 29 6 0 5.212664 0.139780 -1.438516 30 6 0 6.379281 0.147905 -0.669315 31 6 0 7.625279 0.515489 -1.260735 32 1 0 -1.527390 -1.994839 1.021250 33 1 0 -0.315900 1.101855 1.117491 34 1 0 -1.683397 0.381072 1.987323 35 1 0 -0.090137 -2.060917 -1.669895 36 1 0 -1.751074 -2.613727 -1.398582 37 1 0 -0.399914 -3.460472 -0.633874 38 1 0 -1.005499 1.237514 -1.313814 39 1 0 -2.679815 0.034272 -2.543607 40 1 0 -5.973247 -1.219373 0.915848 41 1 0 -5.075251 -0.290717 -3.168988 42 1 0 -3.627127 1.983719 2.335891 43 1 0 3.062507 -1.175431 3.230306 44 1 0 -3.059308 4.354076 -1.027079 45 1 0 5.093032 -0.845740 2.293857 46 1 0 3.100928 -0.226589 -1.443238 47 1 0 7.228195 -0.204293 1.274656 48 1 0 5.256803 0.414347 -2.482536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713573 4.673655 0.000000 4 O 4.531220 4.239819 6.277935 0.000000 5 N 4.945566 3.359657 6.046259 2.975122 0.000000 6 N 2.557852 5.327946 8.662611 3.073734 4.835166 7 N 5.860557 4.481360 6.295250 2.843516 1.349886 8 N 7.010934 4.495424 5.886827 4.798707 2.184174 9 N 9.332348 12.796914 15.668541 9.447709 11.156158 10 C 3.792640 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127756 6.341406 2.383656 3.809158 12 C 3.549341 2.879526 6.363947 2.397085 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953254 4.165826 6.368748 2.795158 4.992179 15 C 1.744967 4.153433 7.799986 2.981809 4.283210 16 C 5.204049 1.353377 3.579547 3.718635 3.279791 17 C 6.195075 3.606891 3.604398 2.740932 3.634378 18 C 2.534873 6.238430 9.915074 4.311586 5.640429 19 C 6.511866 2.334906 2.339246 4.849051 4.315465 20 C 7.345988 4.101543 2.349503 4.125910 4.593801 21 C 5.787723 3.382623 5.783021 4.211393 1.339997 22 C 1.711771 5.983396 10.096754 5.036597 5.778990 23 C 7.455125 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608419 11.058018 5.101998 6.627921 25 C 6.977638 4.985242 6.169035 4.057951 2.083026 26 C 4.699344 8.692025 12.360452 6.455520 7.727463 27 C 4.960114 8.029080 10.981497 4.832872 6.760270 28 C 6.069808 9.960446 13.451353 7.375507 8.767209 29 C 6.275434 9.385611 12.190978 6.000408 7.924850 30 C 6.751811 10.277081 13.379020 7.184302 8.859826 31 C 8.175440 11.663944 14.630043 8.410137 10.109586 32 H 2.791833 2.402991 6.047840 3.294279 4.037421 33 H 3.250125 3.869020 7.398556 2.521119 2.072698 34 H 3.180978 2.292461 6.432272 3.337995 2.055081 35 H 4.379210 4.993514 6.931488 2.496351 5.172694 36 H 4.822946 3.997003 5.440124 3.071896 5.113218 37 H 3.908802 4.693919 7.047907 3.822057 5.900636 38 H 5.136315 4.527637 6.317085 0.971578 2.520610 39 H 6.388350 4.477896 4.487694 2.325495 3.902928 40 H 6.928401 2.574600 2.601857 5.816534 4.980619 41 H 8.294218 5.180873 2.587425 4.749120 5.421280 42 H 5.646092 2.967083 5.842537 4.860734 2.124471 43 H 2.444569 6.785592 11.052639 6.066262 6.574373 44 H 7.932448 5.979869 6.581440 4.657541 3.120478 45 H 4.431104 8.664118 12.603962 6.942981 7.931528 46 H 4.882442 7.410305 10.056503 3.923924 6.133525 47 H 6.770412 10.815432 14.444070 8.406147 9.654991 48 H 7.094785 9.861892 12.302526 6.169302 8.262859 6 7 8 9 10 6 N 0.000000 7 N 5.184386 0.000000 8 N 7.006177 2.252427 0.000000 9 N 7.585508 10.854455 12.937203 0.000000 10 C 3.196761 2.956972 4.400792 10.315117 0.000000 11 C 2.477391 4.453804 5.823919 10.000648 1.553920 12 C 3.553915 2.418860 3.593681 10.379641 1.543397 13 C 4.630216 3.287080 4.147069 11.736167 1.526371 14 C 2.979533 5.374649 6.881591 10.004006 2.538059 15 C 1.293832 4.921074 6.448695 8.841482 2.524844 16 C 5.498283 4.074213 4.237974 12.852508 2.558660 17 C 5.430869 3.614858 4.528197 12.092964 2.539440 18 C 1.375147 6.044670 7.792467 6.845608 4.382217 19 C 6.820972 4.963655 4.701165 14.137751 3.846535 20 C 6.765931 4.582407 4.965916 13.439137 3.828558 21 C 6.060089 2.197218 1.319437 12.415017 3.519544 22 C 2.308266 6.444907 7.889252 7.756889 4.737823 23 C 7.342242 5.152147 5.027067 14.379158 4.311112 24 C 2.445947 6.802138 8.711593 5.379324 5.490849 25 C 6.489446 1.320550 1.351569 11.998580 4.057552 26 C 3.731688 7.951995 9.769108 4.820246 6.768386 27 C 2.814969 6.669869 8.763822 4.822622 5.558768 28 C 4.861301 8.836683 10.742480 3.501495 7.865921 29 C 4.196095 7.698636 9.833901 3.503586 6.848590 30 C 5.051786 8.727474 10.776669 2.586532 7.905567 31 C 6.444746 9.873954 11.947874 1.159155 9.223269 32 H 3.318411 4.921188 5.907133 10.901391 2.133738 33 H 2.985731 2.712149 4.198049 9.402877 2.148450 34 H 3.949831 3.294604 3.911754 10.981995 2.193795 35 H 2.718800 5.308814 7.079725 9.189185 2.805570 36 H 4.010097 5.448745 6.768466 10.944762 2.747875 37 H 3.225059 6.382734 7.832269 10.058278 3.485085 38 H 3.773024 2.024605 4.126111 9.661761 1.926788 39 H 5.186646 3.566817 4.905407 11.372571 2.703401 40 H 7.562739 5.763699 5.178321 14.988793 4.705344 41 H 7.497762 5.193956 5.610075 13.831181 4.698599 42 H 6.362273 3.221417 2.146823 12.977142 3.912271 43 H 3.347241 7.273923 8.612714 7.729488 5.746113 44 H 7.221929 2.096436 2.142938 12.241675 4.891881 45 H 4.092399 8.317091 9.970037 5.620681 7.051862 46 H 2.430335 5.958576 8.112894 5.641335 4.786934 47 H 5.825666 9.765948 11.604313 3.480340 8.839158 48 H 4.823143 7.873800 10.074238 3.484222 7.182971 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888422 3.061104 0.000000 15 C 1.499717 2.868234 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389564 3.857130 4.479927 17 C 3.532270 3.652606 1.392092 3.569407 4.868053 18 C 3.658645 4.377648 5.854521 4.257443 2.213532 19 C 4.438146 4.369268 2.442874 4.868154 5.811500 20 C 4.706356 4.807472 2.431242 4.633207 6.121750 21 C 4.792509 2.524201 3.430317 5.995380 5.368437 22 C 3.902421 4.462681 6.132465 4.768219 2.429731 23 C 5.048330 5.069754 2.784766 5.167183 6.493388 24 C 4.915481 5.510330 6.982240 5.285713 3.572123 25 C 5.581873 3.462156 4.001738 6.490158 6.151977 26 C 6.145426 6.626763 8.271411 6.570693 4.715973 27 C 5.182513 5.790564 6.990098 5.292966 4.101858 28 C 7.329469 7.762098 9.367878 7.628173 5.958461 29 C 6.539927 7.059200 8.253748 6.554763 5.483567 30 C 7.503858 7.955934 9.365194 7.626034 6.284213 31 C 8.875242 9.282474 10.661047 8.923829 7.692957 32 H 1.090879 2.809428 2.625086 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158537 2.616615 34 H 2.714764 1.085744 2.893508 4.194697 3.000943 35 H 2.150346 4.149348 3.528134 1.086882 2.712023 36 H 2.164070 4.222769 2.686967 1.088772 3.431148 37 H 2.158397 4.687329 3.998663 1.088525 2.728509 38 H 3.215819 2.421658 2.686491 3.747829 3.732122 39 H 3.706554 3.898863 2.123256 3.543487 4.880036 40 H 5.157412 5.039519 3.415613 5.663737 6.461510 41 H 5.580449 5.721835 3.413911 5.319527 6.971025 42 H 4.941638 2.860260 3.751100 6.231019 5.505664 43 H 4.934560 5.319887 7.125693 5.813686 3.485923 44 H 6.436922 4.441727 4.784907 7.210849 7.007913 45 H 6.334627 6.780288 8.538399 6.894954 4.845076 46 H 4.522987 5.212714 6.146615 4.512206 3.689293 47 H 8.269174 8.652914 10.348886 8.608949 6.854173 48 H 6.998266 7.509564 8.502969 6.866349 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609478 6.740382 0.000000 19 C 1.380141 2.779848 7.964387 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402223 4.188461 6.811770 4.132511 4.810845 22 C 6.622628 7.216204 1.368392 7.975529 8.487754 23 C 2.358200 2.380525 8.590339 1.383466 1.382244 24 C 7.874277 7.707615 1.466548 9.219139 9.076528 25 C 4.522261 4.151366 7.325857 5.119911 4.784049 26 C 9.083243 9.060685 2.503737 10.444406 10.427695 27 C 8.064125 7.477989 2.472177 9.354999 8.845347 28 C 10.270689 10.044788 3.768999 11.622401 11.422491 29 C 9.377948 8.637868 3.748474 10.650232 9.992447 30 C 10.408261 9.860947 4.259104 11.721393 11.230583 31 C 11.749440 11.073395 5.686460 13.046631 12.431120 32 H 2.760817 3.816941 4.306999 3.974929 4.781500 33 H 4.116698 4.454792 3.602443 5.440109 5.705748 34 H 2.947729 4.203396 4.621949 4.235534 5.205821 35 H 4.576356 3.790144 4.033838 5.595155 4.953752 36 H 3.408798 2.926053 5.315653 4.184072 3.783260 37 H 4.576547 4.561194 4.306017 5.529218 5.512098 38 H 3.955199 2.860588 4.879357 5.003830 4.168826 39 H 3.341528 1.079702 6.513795 3.859481 2.144235 40 H 2.146752 3.858635 8.628145 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338384 4.694756 7.039674 4.004242 5.209407 43 H 7.534215 8.247877 2.209274 8.878380 9.507501 44 H 5.391271 4.667080 8.066018 5.860519 5.182444 45 H 9.207991 9.454528 2.733926 10.574683 10.798338 46 H 7.300171 6.520093 2.654664 8.544033 7.873867 47 H 11.200689 11.071993 4.642849 12.562478 12.449447 48 H 9.714029 8.717954 4.613319 10.928719 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780110 0.000000 23 C 4.763776 8.794368 0.000000 24 C 7.858167 2.533826 9.730164 0.000000 25 C 2.084631 7.647189 5.213017 8.084669 0.000000 26 C 8.895684 3.025002 11.030071 1.398391 9.195962 27 C 8.066001 3.762966 9.672795 1.398286 7.950438 28 C 9.966147 4.404188 12.122372 2.416914 10.061392 29 C 9.230722 4.943138 10.896708 2.417045 8.932843 30 C 10.122733 5.206365 12.067109 2.792794 9.945848 31 C 11.371990 6.610483 13.330341 4.220170 11.050761 32 H 4.770407 4.224607 4.818660 5.677303 5.910393 33 H 3.242544 3.771770 6.090679 4.619495 3.878426 34 H 2.644510 4.386036 5.191179 5.900034 4.125570 35 H 6.310435 4.835698 5.722512 4.811638 6.487979 36 H 5.977277 5.788440 4.312085 6.337271 6.423217 37 H 6.866095 4.695509 5.916397 5.335353 7.509513 38 H 3.744344 5.583965 5.055359 5.570193 3.224902 39 H 4.676472 7.180695 3.364805 7.310548 4.233857 40 H 4.580510 8.491033 2.155721 9.946743 5.813558 41 H 5.645377 9.351516 2.135856 9.737068 5.297902 42 H 1.077179 6.805456 4.890383 8.200861 3.141137 43 H 7.495834 1.076215 9.760842 2.939876 8.430400 44 H 3.125130 8.496521 5.740709 8.695955 1.076922 45 H 9.011425 2.729078 11.279740 2.155585 9.531894 46 H 7.465805 4.019534 8.764743 2.137951 7.245473 47 H 10.812129 5.065279 13.112438 3.397100 10.965725 48 H 9.583882 5.880745 11.042266 3.397311 9.067689 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111781 8.060189 7.485678 8.364498 33 H 5.684640 4.935787 6.782442 6.166343 6.994866 34 H 6.905676 6.393405 8.135097 7.703911 8.492283 35 H 6.155307 4.567285 7.079533 5.745981 6.908938 36 H 7.641649 6.262172 8.679879 7.488461 8.617490 37 H 6.510024 5.477977 7.585316 6.716420 7.679788 38 H 6.878430 5.241734 7.733337 6.315546 7.492504 39 H 8.692012 6.902659 9.568028 7.970168 9.251655 40 H 11.115087 10.188864 12.341796 11.511513 12.528653 41 H 11.112973 9.373982 12.033270 10.441314 11.732308 42 H 9.172691 8.566222 10.323507 9.787143 10.608001 43 H 2.918232 4.306190 4.251123 5.305738 5.287652 44 H 9.810047 8.420298 10.573002 9.292744 10.339576 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861523 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761176 0.000000 33 H 8.310361 3.326632 0.000000 34 H 9.859989 2.569550 1.773748 0.000000 35 H 8.144502 3.051610 4.221803 4.677289 0.000000 36 H 9.885696 2.507717 4.711252 4.520814 1.771418 37 H 8.978026 2.481676 4.887654 4.824465 1.768631 38 H 8.661089 4.021567 2.530849 3.477146 3.441559 39 H 10.395782 4.260702 4.486810 4.652145 3.443781 40 H 13.880460 4.514211 6.118360 4.702371 6.481146 41 H 12.868366 5.748864 6.554737 6.208342 5.498386 42 H 11.904119 4.686801 3.636813 2.543239 6.701918 43 H 6.621748 5.159313 4.589515 5.146971 5.893659 44 H 11.355603 6.844789 4.764704 5.173443 7.097980 45 H 4.571689 6.838855 5.868007 6.893404 6.637260 46 H 4.588435 5.533691 4.471779 5.918426 3.687686 47 H 2.665327 8.940388 7.657943 8.959186 8.104037 48 H 2.666965 8.006621 6.669924 8.255127 5.947864 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923662 4.785407 0.000000 39 H 3.030766 4.588929 2.400732 0.000000 40 H 5.012739 6.203725 5.973793 4.938234 0.000000 41 H 4.425027 6.191359 4.726524 2.496964 4.284237 42 H 6.213082 6.990968 4.555228 5.339218 4.216705 43 H 6.831242 5.669362 6.558964 8.232601 9.327566 44 H 7.099280 8.264027 3.743435 4.593972 6.582503 45 H 7.975065 6.751362 7.385615 9.197425 11.158003 46 H 5.407619 4.834146 4.361547 5.890318 9.428232 47 H 9.673616 8.510772 8.750583 10.620956 13.245271 48 H 7.710677 7.101424 6.423391 7.945948 11.846184 41 42 43 44 45 41 H 0.000000 42 H 6.129748 0.000000 43 H 10.390225 7.451940 0.000000 44 H 5.497808 4.153381 9.283177 0.000000 45 H 11.556153 9.167812 2.260236 10.223861 0.000000 46 H 8.356568 8.027079 4.769045 7.687924 4.279918 47 H 13.081598 11.124371 4.703258 11.485182 2.451356 48 H 10.378809 10.227629 6.322887 9.316519 4.942526 46 47 48 46 H 0.000000 47 H 4.941840 0.000000 48 H 2.477648 4.287843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2476948117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2078628849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2309 1741. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000003451 -0.000002009 2 9 0.000000178 -0.000003807 -0.000001317 3 9 0.000000164 -0.000000430 -0.000001694 4 8 -0.000000196 0.000001547 0.000000549 5 7 -0.000001171 -0.000001963 0.000002912 6 7 0.000000154 0.000000169 -0.000001163 7 7 -0.000000976 -0.000000286 0.000003946 8 7 -0.000001760 -0.000002691 0.000004773 9 7 -0.000000302 0.000005622 0.000001815 10 6 0.000000034 -0.000000374 -0.000000046 11 6 0.000000573 -0.000000775 -0.000002135 12 6 -0.000000410 -0.000002108 0.000001117 13 6 0.000000048 -0.000000477 -0.000000445 14 6 0.000000916 0.000001135 -0.000003384 15 6 0.000000437 -0.000001018 -0.000002005 16 6 0.000000413 -0.000001993 -0.000001349 17 6 0.000000180 0.000001375 -0.000000312 18 6 0.000000471 -0.000000508 -0.000001009 19 6 0.000000016 -0.000002188 -0.000001666 20 6 0.000000201 0.000001366 -0.000000807 21 6 -0.000000609 -0.000003112 0.000003433 22 6 0.000000152 -0.000002559 -0.000001472 23 6 0.000000650 -0.000000441 -0.000000810 24 6 0.000000001 0.000000714 -0.000000582 25 6 -0.000000996 -0.000000595 0.000005260 26 6 0.000000156 0.000000150 -0.000000421 27 6 0.000000142 0.000002642 0.000000205 28 6 0.000000021 0.000001411 -0.000000040 29 6 0.000000168 0.000003980 0.000000671 30 6 -0.000000141 0.000003249 0.000000815 31 6 -0.000000183 0.000004634 0.000001270 32 1 0.000000718 -0.000002054 -0.000002795 33 1 -0.000000486 -0.000001729 0.000001699 34 1 -0.000000260 -0.000003376 0.000000624 35 1 0.000000785 0.000002332 -0.000002797 36 1 0.000000964 0.000001338 -0.000003734 37 1 0.000001265 0.000000737 -0.000004847 38 1 -0.000000349 0.000001488 0.000001907 39 1 0.000000084 0.000002679 0.000000004 40 1 0.000000444 -0.000003517 -0.000001897 41 1 0.000000238 0.000002688 -0.000000539 42 1 -0.000000917 -0.000004736 0.000002803 43 1 0.000000222 -0.000003523 -0.000001345 44 1 -0.000001645 0.000000361 0.000006271 45 1 0.000000162 -0.000001399 -0.000000721 46 1 0.000000110 0.000003205 -0.000000051 47 1 -0.000000077 0.000000828 0.000000256 48 1 -0.000000073 0.000005459 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000063 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.73D-11 DEPred=-3.48D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.45962752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46396 0.53604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 0.00000 -0.00000 0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 -0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79570 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01572 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00000 -0.00001 1.96348 D14 -2.24631 -0.00000 -0.00001 -0.00000 -0.00001 -2.24632 D15 -0.17689 -0.00000 -0.00001 -0.00000 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90842 D31 1.24180 -0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99092 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23093 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94663 -0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89617 -0.00000 -0.00001 -0.00000 -0.00001 -0.89617 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89691 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10964 -0.00000 -0.00001 -0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 0.00000 -0.00000 1.19063 D51 -1.94896 -0.00000 -0.00001 -0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 -0.00000 -0.00001 -0.93015 D53 2.21344 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 -0.00002 0.00000 -0.00002 1.85360 D64 -1.27815 -0.00000 -0.00002 -0.00000 -0.00002 -1.27817 D65 -2.27086 -0.00000 -0.00002 0.00000 -0.00002 -2.27088 D66 0.88055 -0.00000 -0.00002 -0.00000 -0.00002 0.88053 D67 -0.17793 -0.00000 -0.00002 0.00000 -0.00002 -0.17794 D68 2.97348 -0.00000 -0.00002 -0.00000 -0.00002 2.97347 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13686 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 -0.00003 0.00000 -0.00002 -3.03716 D90 0.10466 -0.00000 -0.00003 0.00000 -0.00003 0.10463 D91 0.11002 -0.00000 -0.00003 0.00000 -0.00003 0.11000 D92 -3.03137 -0.00000 -0.00003 0.00000 -0.00003 -3.03140 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.428188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589741 2.604816 2 9 0 -3.553210 -0.922572 1.742787 3 9 0 -6.929473 -0.949138 -1.488806 4 8 0 -0.781924 0.296167 -1.225498 5 7 0 -2.162956 1.985911 0.796591 6 7 0 1.557648 -1.052119 0.242965 7 7 0 -1.952311 2.722396 -0.314899 8 7 0 -3.769997 3.465091 0.788664 9 7 0 8.637556 0.813718 -1.740337 10 6 0 -1.499928 -0.193394 -0.121944 11 6 0 -0.867510 -1.557394 0.270763 12 6 0 -1.362003 0.809634 1.042953 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773081 -2.484151 -0.937952 15 6 0 0.486262 -1.378415 0.890780 16 6 0 -3.928669 -0.756602 0.453169 17 6 0 -3.409645 -0.235984 -1.795242 18 6 0 2.649078 -0.943738 1.072461 19 6 0 -5.261913 -0.947325 0.151717 20 6 0 -4.738705 -0.418101 -2.151152 21 6 0 -3.256395 2.432417 1.429532 22 6 0 2.388543 -1.197903 2.391558 23 6 0 -5.642528 -0.770698 -1.166582 24 6 0 3.943390 -0.573156 0.490922 25 6 0 -2.940961 3.596731 -0.270633 26 6 0 5.117472 -0.564224 1.250493 27 6 0 4.009606 -0.218077 -0.859906 28 6 0 6.324766 -0.207230 0.682292 29 6 0 5.212683 0.139719 -1.438537 30 6 0 6.379295 0.147876 -0.669329 31 6 0 7.625295 0.515444 -1.260753 32 1 0 -1.527381 -1.994836 1.021251 33 1 0 -0.315921 1.101864 1.117521 34 1 0 -1.683421 0.381066 1.987337 35 1 0 -0.090134 -2.060889 -1.669898 36 1 0 -1.751067 -2.613712 -1.398584 37 1 0 -0.399898 -3.460452 -0.633885 38 1 0 -1.005498 1.237540 -1.313784 39 1 0 -2.679809 0.034307 -2.543599 40 1 0 -5.973247 -1.219413 0.915824 41 1 0 -5.075239 -0.290691 -3.168995 42 1 0 -3.627180 1.983684 2.335883 43 1 0 3.062511 -1.175400 3.230307 44 1 0 -3.059318 4.354091 -1.027044 45 1 0 5.093028 -0.845666 2.293870 46 1 0 3.100949 -0.226658 -1.443261 47 1 0 7.228195 -0.204248 1.274662 48 1 0 5.256828 0.414249 -2.482567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531205 4.239819 6.277935 0.000000 5 N 4.945551 3.359667 6.046258 2.975119 0.000000 6 N 2.557852 5.327956 8.662612 3.073736 4.835186 7 N 5.860535 4.481377 6.295265 2.843516 1.349886 8 N 7.010925 4.495434 5.886813 4.798699 2.184174 9 N 9.332348 12.796938 15.668545 9.447725 11.156213 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127753 6.341408 2.383655 3.809158 12 C 3.549327 2.879530 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165814 6.368741 2.795161 4.992178 15 C 1.744968 4.153437 7.799989 2.981804 4.283214 16 C 5.204051 1.353377 3.579548 3.718635 3.279795 17 C 6.195073 3.606891 3.604398 2.740932 3.634370 18 C 2.534874 6.238442 9.915077 4.311583 5.640445 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593794 21 C 5.787717 3.382629 5.783002 4.211385 1.339997 22 C 1.711771 5.983406 10.096759 5.036586 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608434 11.058021 5.102001 6.627950 25 C 6.977620 4.985258 6.169043 4.057947 2.083026 26 C 4.699344 8.692037 12.360453 6.455516 7.727474 27 C 4.960115 8.029104 10.981503 4.832893 6.760330 28 C 6.069808 9.960460 13.451354 7.375507 8.767232 29 C 6.275436 9.385636 12.190983 6.000431 7.924915 30 C 6.751811 10.277102 13.379024 7.184314 8.859873 31 C 8.175441 11.663966 14.630047 8.410152 10.109639 32 H 2.791834 2.402988 6.047848 3.294280 4.037422 33 H 3.250102 3.869023 7.398555 2.521120 2.072697 34 H 3.180974 2.292464 6.432269 3.337995 2.055081 35 H 4.379217 4.993504 6.931474 2.496352 5.172693 36 H 4.822951 3.996985 5.440114 3.071903 5.113216 37 H 3.908816 4.693909 7.047903 3.822059 5.900636 38 H 5.136292 4.527642 6.317093 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902917 40 H 6.928407 2.574599 2.601858 5.816535 4.980625 41 H 8.294218 5.180873 2.587425 4.749120 5.421271 42 H 5.646094 2.967079 5.842502 4.860724 2.124471 43 H 2.444569 6.785602 11.052645 6.066250 6.574372 44 H 7.932428 5.979888 6.581456 4.657538 3.120478 45 H 4.431104 8.664124 12.603963 6.942967 7.931518 46 H 4.882444 7.410333 10.056511 3.923960 6.133604 47 H 6.770411 10.815444 14.444071 8.406142 9.655003 48 H 7.094787 9.861921 12.302533 6.169334 8.262941 6 7 8 9 10 6 N 0.000000 7 N 5.184398 0.000000 8 N 7.006195 2.252428 0.000000 9 N 7.585508 10.854501 12.937271 0.000000 10 C 3.196770 2.956977 4.400787 10.315137 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553937 2.418860 3.593681 10.379687 1.543397 13 C 4.630221 3.287091 4.147060 11.736181 1.526371 14 C 2.979526 5.374654 6.881583 10.003991 2.538059 15 C 1.293832 4.921072 6.448699 8.841483 2.524844 16 C 5.498289 4.074230 4.237974 12.852524 2.558660 17 C 5.430871 3.614864 4.528175 12.092970 2.539440 18 C 1.375147 6.044674 7.792485 6.845608 4.382222 19 C 6.820976 4.963673 4.701162 14.137764 3.846536 20 C 6.765932 4.582416 4.965892 13.439141 3.828558 21 C 6.060111 2.197218 1.319437 12.415085 3.519537 22 C 2.308266 6.444894 7.889258 7.756889 4.737820 23 C 7.342244 5.152162 5.027053 14.379164 4.311112 24 C 2.445947 6.802154 8.711626 5.379324 5.490859 25 C 6.489458 1.320549 1.351569 11.998635 4.057552 26 C 3.731689 7.951991 9.769124 4.820246 6.768389 27 C 2.814969 6.669922 8.763887 4.822622 5.558791 28 C 4.861302 8.836690 10.742508 3.501495 7.865928 29 C 4.196095 7.698695 9.833974 3.503586 6.848615 30 C 5.051787 8.727509 10.776724 2.586532 7.905583 31 C 6.444747 9.873996 11.947937 1.159155 9.223287 32 H 3.318410 4.921192 5.907133 10.901389 2.133739 33 H 2.985758 2.712144 4.198051 9.402932 2.148450 34 H 3.949857 3.294604 3.911755 10.982044 2.193796 35 H 2.718795 5.308817 7.079715 9.189173 2.805569 36 H 4.010093 5.448754 6.768454 10.944750 2.747876 37 H 3.225045 6.382737 7.832263 10.058247 3.485085 38 H 3.773026 2.024604 4.126102 9.661784 1.926789 39 H 5.186646 3.566816 4.905381 11.372575 2.703402 40 H 7.562744 5.763719 5.178325 14.988808 4.705344 41 H 7.497762 5.193961 5.610046 13.831180 4.698599 42 H 6.362299 3.221417 2.146823 12.977216 3.912261 43 H 3.347241 7.273907 8.612719 7.729490 5.746109 44 H 7.221939 2.096436 2.142938 12.241727 4.891883 45 H 4.092401 8.317063 9.970029 5.620681 7.051857 46 H 2.430334 5.958653 8.112977 5.641334 4.786967 47 H 5.825667 9.765943 11.604330 3.480340 8.839161 48 H 4.823142 7.873881 10.074331 3.484222 7.183002 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377666 5.854525 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807469 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430304 5.995371 5.368443 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493390 24 C 4.915481 5.510358 6.982247 5.285705 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151976 26 C 6.145427 6.626776 8.271414 6.570695 4.715974 27 C 5.182513 5.790617 6.990114 5.292946 4.101858 28 C 7.329470 7.762120 9.367883 7.628171 5.958462 29 C 6.539927 7.059254 8.253765 6.554742 5.483567 30 C 7.503859 7.955974 9.365205 7.626021 6.284214 31 C 8.875243 9.282518 10.661060 8.923815 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714767 1.085744 2.893506 4.194699 3.000955 35 H 2.150346 4.149351 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686962 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732114 39 H 3.706559 3.898859 2.123257 3.543493 4.880036 40 H 5.157410 5.039520 3.415613 5.663724 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751078 6.231005 5.505673 43 H 4.934560 5.319887 7.125694 5.813688 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334630 6.780283 8.538396 6.894965 4.845078 46 H 4.522986 5.212783 6.146637 4.512174 3.689293 47 H 8.269176 8.652928 10.348888 8.608951 6.854174 48 H 6.998266 7.509630 8.502990 6.866320 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188438 6.811794 4.132502 4.810821 22 C 6.622633 7.216202 1.368392 7.975535 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707617 1.466548 9.219147 9.076529 25 C 4.522274 4.151361 7.325864 5.119926 4.784047 26 C 9.083249 9.060683 2.503737 10.444411 10.427693 27 C 8.064141 7.477998 2.472177 9.355012 8.845353 28 C 10.270698 10.044787 3.769000 11.622409 11.422489 29 C 9.377966 8.637877 3.748474 10.650246 9.992452 30 C 10.408276 9.860951 4.259104 11.721404 11.230586 31 C 11.749455 11.073401 5.686460 13.046643 12.431123 32 H 2.760819 3.816950 4.306999 3.974934 4.781510 33 H 4.116698 4.454790 3.602462 5.440109 5.705746 34 H 2.947728 4.203392 4.621974 4.235532 5.205816 35 H 4.576344 3.790137 4.033837 5.595142 4.953743 36 H 3.408783 2.926058 5.315651 4.184056 3.783260 37 H 4.576539 4.561197 4.306009 5.529210 5.512100 38 H 3.955205 2.860593 4.879351 5.003838 4.168833 39 H 3.341528 1.079702 6.513793 3.859481 2.144235 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390154 1.079580 42 H 3.338364 4.694725 7.039705 4.004216 5.209370 43 H 7.534221 8.247875 2.209275 8.878388 9.507501 44 H 5.391288 4.667081 8.066021 5.860539 5.182449 45 H 9.207993 9.454523 2.733926 10.574685 10.798334 46 H 7.300193 6.520107 2.654665 8.544049 7.873876 47 H 11.200695 11.071990 4.642849 12.562483 12.449443 48 H 9.714051 8.717968 4.613319 10.928735 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763758 8.794371 0.000000 24 C 7.858204 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213025 8.084690 0.000000 26 C 8.895706 3.025002 11.030072 1.398391 9.195962 27 C 8.066066 3.762967 9.672803 1.398286 7.950495 28 C 9.966180 4.404188 12.122374 2.416914 10.061405 29 C 9.230794 4.943139 10.896716 2.417045 8.932907 30 C 10.122790 5.206366 12.067115 2.792794 9.945890 31 C 11.372053 6.610484 13.330347 4.220170 11.050811 32 H 4.770404 4.224607 4.818668 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619529 3.878423 34 H 2.644511 4.386049 5.191175 5.900067 4.125571 35 H 6.310426 4.835702 5.722499 4.811633 6.487975 36 H 5.977263 5.788442 4.312076 6.337266 6.423218 37 H 6.866088 4.695513 5.916393 5.335337 7.509512 38 H 3.744336 5.583946 5.055367 5.570196 3.224897 39 H 4.676447 7.180690 3.364805 7.310547 4.233844 40 H 4.580506 8.491041 2.155721 9.946752 5.813577 41 H 5.645349 9.351515 2.135856 9.737066 5.297895 42 H 1.077179 6.805477 4.890348 8.200905 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430390 44 H 3.125130 8.496509 5.740724 8.695970 1.076922 45 H 9.011425 2.729076 11.279739 2.155586 9.531870 46 H 7.465885 4.019537 8.764754 2.137951 7.245553 47 H 10.812152 5.065278 13.112439 3.397100 10.965725 48 H 9.583970 5.880747 11.042277 3.397311 9.067777 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060188 7.485676 8.364496 33 H 5.684654 4.935853 6.782468 6.166410 6.994915 34 H 6.905697 6.393458 8.135126 7.703966 8.492328 35 H 6.155311 4.567265 7.079533 5.745961 6.908928 36 H 7.641651 6.262155 8.679877 7.488443 8.617480 37 H 6.510022 5.477938 7.585307 6.716380 7.679762 38 H 6.878418 5.241764 7.733334 6.315580 7.492520 39 H 8.692006 6.902665 9.568024 7.970176 9.251657 40 H 11.115095 10.188878 12.341805 11.511528 12.528666 41 H 11.112968 9.373984 12.033266 10.441316 11.732307 42 H 9.172724 8.566289 10.323550 9.787218 10.608065 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810040 8.420352 10.573008 9.292806 10.339614 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310414 3.326628 0.000000 34 H 9.860037 2.569549 1.773748 0.000000 35 H 8.144491 3.051610 4.221811 4.677293 0.000000 36 H 9.885685 2.507716 4.711256 4.520811 1.771418 37 H 8.977997 2.481677 4.887658 4.824468 1.768631 38 H 8.661110 4.021567 2.530844 3.477143 3.441561 39 H 10.395785 4.260712 4.486808 4.652140 3.443779 40 H 13.880473 4.514213 6.118361 4.702370 6.481131 41 H 12.868364 5.748875 6.554734 6.208337 5.498378 42 H 11.904189 4.686794 3.636819 2.543240 6.701906 43 H 6.621750 5.159313 4.589509 5.146982 5.893664 44 H 11.355649 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838858 5.867998 6.893409 6.637273 46 H 4.588435 5.533688 4.471865 5.918490 3.687652 47 H 2.665328 8.940388 7.657958 8.959207 8.104042 48 H 2.666965 8.006617 6.670006 8.255191 5.947835 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030780 4.588937 2.400735 0.000000 40 H 5.012720 6.203714 5.973800 4.938234 0.000000 41 H 4.425032 6.191363 4.726530 2.496964 4.284237 42 H 6.213058 6.990957 4.555218 5.339188 4.216684 43 H 6.831244 5.669366 6.558943 8.232595 9.327576 44 H 7.099285 8.264028 3.743432 4.593963 6.582527 45 H 7.975076 6.751377 7.385590 9.197416 11.158008 46 H 5.407594 4.834091 4.361599 5.890331 9.428248 47 H 9.673619 8.510771 8.750572 10.620950 13.245278 48 H 7.710652 7.101372 6.423441 7.945960 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.390223 7.451964 0.000000 44 H 5.497808 4.153381 9.283161 0.000000 45 H 11.556148 9.167825 2.260230 10.223829 0.000000 46 H 8.356572 8.027158 4.769049 7.688002 4.279918 47 H 13.081592 11.124406 4.703255 11.485174 2.451355 48 H 10.378812 10.227716 6.322890 9.316607 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468800537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070481254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2792 2593. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000398 -0.000003482 -0.000002107 2 9 0.000000198 -0.000003809 -0.000001357 3 9 0.000000364 -0.000000419 -0.000001576 4 8 -0.000000112 0.000001491 0.000000555 5 7 -0.000000741 -0.000001903 0.000002788 6 7 0.000000347 0.000000221 -0.000001237 7 7 -0.000001088 -0.000000264 0.000003962 8 7 -0.000001375 -0.000002440 0.000004885 9 7 -0.000000215 0.000005691 0.000001767 10 6 0.000000042 -0.000000373 -0.000000274 11 6 0.000000536 -0.000000713 -0.000002082 12 6 -0.000000389 -0.000001987 0.000001223 13 6 0.000000130 -0.000000387 -0.000000636 14 6 0.000000908 0.000001039 -0.000003441 15 6 0.000000399 -0.000001108 -0.000001791 16 6 0.000000313 -0.000002096 -0.000001082 17 6 0.000000133 0.000001316 -0.000000366 18 6 0.000000300 -0.000000560 -0.000001032 19 6 0.000000252 -0.000002162 -0.000001447 20 6 0.000000282 0.000001352 -0.000000697 21 6 -0.000001029 -0.000003243 0.000003497 22 6 0.000000283 -0.000002536 -0.000001507 23 6 0.000000306 -0.000000382 -0.000001345 24 6 0.000000116 0.000000734 -0.000000444 25 6 -0.000001293 -0.000000756 0.000005174 26 6 0.000000089 0.000000080 -0.000000411 27 6 0.000000098 0.000002708 0.000000086 28 6 -0.000000004 0.000001329 0.000000213 29 6 -0.000000039 0.000003985 0.000000612 30 6 -0.000000061 0.000003293 0.000000719 31 6 -0.000000192 0.000004592 0.000001311 32 1 0.000000645 -0.000002022 -0.000002800 33 1 -0.000000506 -0.000001718 0.000001720 34 1 -0.000000303 -0.000003490 0.000000665 35 1 0.000000817 0.000002368 -0.000002816 36 1 0.000001000 0.000001363 -0.000003683 37 1 0.000001264 0.000000767 -0.000004830 38 1 -0.000000415 0.000001479 0.000001880 39 1 0.000000061 0.000002648 0.000000086 40 1 0.000000340 -0.000003515 -0.000001887 41 1 0.000000239 0.000002669 -0.000000505 42 1 -0.000000911 -0.000004703 0.000002857 43 1 0.000000219 -0.000003507 -0.000001363 44 1 -0.000001589 0.000000334 0.000006251 45 1 0.000000154 -0.000001420 -0.000000796 46 1 0.000000126 0.000003213 -0.000000010 47 1 -0.000000036 0.000000824 0.000000237 48 1 -0.000000057 0.000005495 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.64D-12 DEPred=-3.43D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.45994875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00000 -0.00000 -2.87250 D6 -0.79569 0.00000 0.00000 -0.00000 -0.00000 -0.79570 D7 1.32850 0.00000 0.00000 -0.00000 -0.00000 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00000 0.00000 1.05764 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24632 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00000 0.00000 -0.90841 D31 1.24179 0.00000 0.00000 0.00000 0.00000 1.24179 D32 -2.99093 0.00000 0.00000 0.00000 0.00000 -2.99093 D33 -2.96975 0.00000 0.00000 0.00000 0.00000 -2.96975 D34 -0.81955 0.00000 0.00000 0.00000 0.00000 -0.81954 D35 1.23092 0.00000 0.00000 0.00000 0.00000 1.23092 D36 1.18634 0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94664 D38 -0.89617 0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10963 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94897 D52 -0.93015 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00001 0.00001 1.85361 D64 -1.27817 0.00000 0.00000 0.00001 0.00001 -1.27816 D65 -2.27088 0.00000 0.00000 0.00001 0.00001 -2.27087 D66 0.88053 0.00000 0.00000 0.00001 0.00001 0.88054 D67 -0.17794 0.00000 0.00000 0.00001 0.00001 -0.17793 D68 2.97347 0.00000 0.00000 0.00001 0.00001 2.97347 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03716 0.00000 0.00000 0.00001 0.00001 -3.03715 D90 0.10463 0.00000 0.00000 0.00001 0.00001 0.10465 D91 0.11000 0.00000 0.00000 0.00002 0.00002 0.11001 D92 -3.03140 0.00000 0.00000 0.00002 0.00002 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.688004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589756 2.604815 2 9 0 -3.553207 -0.922559 1.742791 3 9 0 -6.929477 -0.949132 -1.488794 4 8 0 -0.781924 0.296154 -1.225507 5 7 0 -2.162945 1.985911 0.796580 6 7 0 1.557645 -1.052123 0.242967 7 7 0 -1.952305 2.722388 -0.314917 8 7 0 -3.769978 3.465099 0.788657 9 7 0 8.637546 0.813749 -1.740327 10 6 0 -1.499926 -0.193399 -0.121949 11 6 0 -0.867513 -1.557400 0.270763 12 6 0 -1.361995 0.809633 1.042944 13 6 0 -2.968106 -0.399167 -0.485152 14 6 0 -0.773085 -2.484161 -0.937949 15 6 0 0.486259 -1.378423 0.890780 16 6 0 -3.928668 -0.756595 0.453173 17 6 0 -3.409647 -0.235993 -1.795242 18 6 0 2.649075 -0.943745 1.072462 19 6 0 -5.261914 -0.947315 0.151725 20 6 0 -4.738709 -0.418108 -2.151148 21 6 0 -3.256377 2.432427 1.429527 22 6 0 2.388541 -1.197916 2.391558 23 6 0 -5.642531 -0.770695 -1.166574 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940951 3.596728 -0.270648 26 6 0 5.117472 -0.564244 1.250491 27 6 0 4.009597 -0.218052 -0.859897 28 6 0 6.324764 -0.207242 0.682292 29 6 0 5.212672 0.139752 -1.438526 30 6 0 6.379288 0.147891 -0.669323 31 6 0 7.625286 0.515467 -1.260745 32 1 0 -1.527385 -1.994838 1.021251 33 1 0 -0.315911 1.101859 1.117507 34 1 0 -1.683410 0.381069 1.987330 35 1 0 -0.090136 -2.060903 -1.669896 36 1 0 -1.751070 -2.613720 -1.398582 37 1 0 -0.399906 -3.460462 -0.633878 38 1 0 -1.005498 1.237527 -1.313798 39 1 0 -2.679812 0.034290 -2.543602 40 1 0 -5.973247 -1.219395 0.915836 41 1 0 -5.075245 -0.290703 -3.168991 42 1 0 -3.627156 1.983702 2.335884 43 1 0 3.062509 -1.175415 3.230307 44 1 0 -3.059309 4.354084 -1.027063 45 1 0 5.093031 -0.845707 2.293862 46 1 0 3.100937 -0.226619 -1.443248 47 1 0 7.228196 -0.204274 1.274657 48 1 0 5.256814 0.414302 -2.482550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713576 4.673655 0.000000 4 O 4.531213 4.239819 6.277935 0.000000 5 N 4.945559 3.359664 6.046259 2.975120 0.000000 6 N 2.557851 5.327951 8.662611 3.073735 4.835176 7 N 5.860546 4.481371 6.295259 2.843515 1.349886 8 N 7.010931 4.495431 5.886820 4.798702 2.184174 9 N 9.332348 12.796926 15.668542 9.447716 11.156185 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549334 2.879529 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953258 4.165819 6.368745 2.795160 4.992179 15 C 1.744967 4.153435 7.799988 2.981806 4.283212 16 C 5.204051 1.353377 3.579548 3.718635 3.279794 17 C 6.195074 3.606891 3.604398 2.740932 3.634373 18 C 2.534874 6.238437 9.915075 4.311585 5.640437 19 C 6.511869 2.334905 2.339247 4.849051 4.315468 20 C 7.345989 4.101542 2.349503 4.125910 4.593797 21 C 5.787722 3.382628 5.783010 4.211388 1.339997 22 C 1.711771 5.983401 10.096757 5.036592 5.778991 23 C 7.455128 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608427 11.058020 5.101999 6.627936 25 C 6.977630 4.985253 6.169041 4.057948 2.083026 26 C 4.699344 8.692032 12.360453 6.455518 7.727470 27 C 4.960114 8.029092 10.981499 4.832882 6.760299 28 C 6.069808 9.960454 13.451354 7.375507 8.767222 29 C 6.275435 9.385623 12.190980 6.000418 7.924881 30 C 6.751811 10.277091 13.379021 7.184307 8.859849 31 C 8.175440 11.663955 14.630044 8.410143 10.109612 32 H 2.791834 2.402989 6.047845 3.294280 4.037422 33 H 3.250113 3.869022 7.398555 2.521120 2.072698 34 H 3.180978 2.292463 6.432270 3.337995 2.055081 35 H 4.379213 4.993508 6.931481 2.496351 5.172693 36 H 4.822948 3.996993 5.440118 3.071900 5.113217 37 H 3.908809 4.693913 7.047905 3.822058 5.900636 38 H 5.136303 4.527640 6.317090 0.971578 2.520607 39 H 6.388348 4.477896 4.487694 2.325495 3.902921 40 H 6.928405 2.574599 2.601858 5.816535 4.980624 41 H 8.294218 5.180873 2.587425 4.749119 5.421274 42 H 5.646096 2.967082 5.842516 4.860728 2.124471 43 H 2.444569 6.785598 11.052643 6.066255 6.574373 44 H 7.932438 5.979882 6.581451 4.657539 3.120478 45 H 4.431104 8.664123 12.603963 6.942975 7.931526 46 H 4.882443 7.410318 10.056506 3.923941 6.133561 47 H 6.770412 10.815439 14.444071 8.406144 9.654999 48 H 7.094786 9.861906 12.302528 6.169317 8.262897 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006186 2.252428 0.000000 9 N 7.585508 10.854475 12.937235 0.000000 10 C 3.196766 2.956975 4.400790 10.315126 0.000000 11 C 2.477391 4.453806 5.823918 10.000648 1.553920 12 C 3.553926 2.418860 3.593681 10.379664 1.543397 13 C 4.630219 3.287087 4.147064 11.736174 1.526371 14 C 2.979529 5.374652 6.881586 10.003999 2.538059 15 C 1.293832 4.921072 6.448697 8.841482 2.524844 16 C 5.498286 4.074224 4.237975 12.852515 2.558660 17 C 5.430870 3.614862 4.528184 12.092966 2.539440 18 C 1.375147 6.044671 7.792477 6.845608 4.382220 19 C 6.820974 4.963667 4.701165 14.137757 3.846536 20 C 6.765931 4.582413 4.965902 13.439138 3.828558 21 C 6.060100 2.197218 1.319437 12.415051 3.519540 22 C 2.308266 6.444900 7.889256 7.756889 4.737822 23 C 7.342243 5.152157 5.027060 14.379160 4.311112 24 C 2.445947 6.802144 8.711610 5.379324 5.490854 25 C 6.489451 1.320549 1.351569 11.998604 4.057552 26 C 3.731689 7.951993 9.769118 4.820246 6.768388 27 C 2.814969 6.669892 8.763853 4.822622 5.558779 28 C 4.861302 8.836686 10.742496 3.501495 7.865925 29 C 4.196095 7.698663 9.833935 3.503586 6.848602 30 C 5.051786 8.727490 10.776696 2.586532 7.905575 31 C 6.444746 9.873973 11.947904 1.159155 9.223278 32 H 3.318411 4.921191 5.907134 10.901390 2.133739 33 H 2.985745 2.712146 4.198050 9.402905 2.148450 34 H 3.949846 3.294604 3.911755 10.982020 2.193796 35 H 2.718798 5.308815 7.079719 9.189179 2.805570 36 H 4.010095 5.448750 6.768460 10.944756 2.747875 37 H 3.225052 6.382736 7.832266 10.058262 3.485085 38 H 3.773024 2.024604 4.126105 9.661770 1.926788 39 H 5.186646 3.566816 4.905391 11.372572 2.703401 40 H 7.562742 5.763712 5.178325 14.988800 4.705344 41 H 7.497762 5.193959 5.610058 13.831179 4.698599 42 H 6.362287 3.221417 2.146823 12.977180 3.912265 43 H 3.347241 7.273915 8.612718 7.729489 5.746111 44 H 7.221933 2.096436 2.142938 12.241697 4.891883 45 H 4.092400 8.317078 9.970036 5.620681 7.051861 46 H 2.430335 5.958610 8.112932 5.641335 4.786949 47 H 5.825666 9.765946 11.604324 3.480340 8.839160 48 H 4.823142 7.873836 10.074281 3.484221 7.182986 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857125 4.479928 17 C 3.532272 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377658 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868149 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792508 2.524201 3.430309 5.995375 5.368440 22 C 3.902421 4.462682 6.132465 4.768220 2.429731 23 C 5.048331 5.069753 2.784765 5.167179 6.493390 24 C 4.915481 5.510345 6.982243 5.285709 3.572123 25 C 5.581873 3.462156 4.001741 6.490158 6.151976 26 C 6.145426 6.626771 8.271413 6.570693 4.715974 27 C 5.182513 5.790590 6.990105 5.292956 4.101858 28 C 7.329469 7.762110 9.367880 7.628171 5.958462 29 C 6.539927 7.059227 8.253756 6.554753 5.483567 30 C 7.503859 7.955955 9.365199 7.626027 6.284214 31 C 8.875242 9.282496 10.661053 8.923822 7.692957 32 H 1.090878 2.809427 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616617 34 H 2.714766 1.085744 2.893507 4.194699 3.000950 35 H 2.150346 4.149350 3.528129 1.086882 2.712024 36 H 2.164070 4.222769 2.686964 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421655 2.686494 3.747831 3.732117 39 H 3.706557 3.898860 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663730 6.461512 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941635 2.860260 3.751087 6.231011 5.505670 43 H 4.934560 5.319888 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007911 45 H 6.334629 6.780288 8.538398 6.894958 4.845077 46 H 4.522987 5.212747 6.146625 4.512191 3.689293 47 H 8.269175 8.652923 10.348888 8.608949 6.854174 48 H 6.998266 7.509596 8.502978 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402221 4.188448 6.811783 4.132507 4.810831 22 C 6.622631 7.216203 1.368392 7.975532 8.487755 23 C 2.358199 2.380525 8.590341 1.383466 1.382244 24 C 7.874282 7.707615 1.466548 9.219143 9.076528 25 C 4.522270 4.151363 7.325860 5.119921 4.784049 26 C 9.083246 9.060684 2.503737 10.444409 10.427694 27 C 8.064132 7.477992 2.472177 9.355005 8.845349 28 C 10.270694 10.044787 3.768999 11.622405 11.422490 29 C 9.377957 8.637871 3.748474 10.650238 9.992448 30 C 10.408268 9.860948 4.259104 11.721398 11.230584 31 C 11.749447 11.073397 5.686460 13.046637 12.431120 32 H 2.760818 3.816946 4.306999 3.974932 4.781505 33 H 4.116698 4.454790 3.602453 5.440109 5.705747 34 H 2.947728 4.203393 4.621963 4.235533 5.205818 35 H 4.576350 3.790140 4.033837 5.595148 4.953748 36 H 3.408789 2.926056 5.315652 4.184063 3.783260 37 H 4.576542 4.561196 4.306013 5.529214 5.512099 38 H 3.955203 2.860591 4.879353 5.003835 4.168830 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338373 4.694737 7.039692 4.004227 5.209385 43 H 7.534218 8.247876 2.209274 8.878385 9.507501 44 H 5.391283 4.667081 8.066018 5.860532 5.182448 45 H 9.207993 9.454526 2.733926 10.574685 10.798336 46 H 7.300181 6.520099 2.654665 8.544040 7.873871 47 H 11.200692 11.071991 4.642849 12.562481 12.449445 48 H 9.714039 8.717960 4.613319 10.928726 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780117 0.000000 23 C 4.763766 8.794370 0.000000 24 C 7.858186 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213023 8.084678 0.000000 26 C 8.895697 3.025002 11.030072 1.398391 9.195962 27 C 8.066032 3.762966 9.672799 1.398286 7.950463 28 C 9.966166 4.404188 12.122373 2.416914 10.061398 29 C 9.230757 4.943138 10.896711 2.417045 8.932871 30 C 10.122762 5.206366 12.067112 2.792794 9.945867 31 C 11.372022 6.610484 13.330343 4.220170 11.050783 32 H 4.770406 4.224607 4.818664 5.677303 5.910396 33 H 3.242546 3.771768 6.090678 4.619513 3.878425 34 H 2.644511 4.386044 5.191176 5.900052 4.125571 35 H 6.310430 4.835700 5.722505 4.811635 6.487976 36 H 5.977270 5.788441 4.312080 6.337268 6.423217 37 H 6.866091 4.695511 5.916395 5.335345 7.509513 38 H 3.744339 5.583955 5.055364 5.570193 3.224899 39 H 4.676457 7.180693 3.364805 7.310547 4.233849 40 H 4.580509 8.491038 2.155721 9.946748 5.813571 41 H 5.645360 9.351515 2.135856 9.737066 5.297898 42 H 1.077179 6.805469 4.890363 8.200885 3.141137 43 H 7.495842 1.076215 9.760844 2.939876 8.430395 44 H 3.125130 8.496514 5.740719 8.695961 1.076922 45 H 9.011429 2.729077 11.279740 2.155586 9.531883 46 H 7.465843 4.019536 8.764748 2.137951 7.245508 47 H 10.812143 5.065279 13.112439 3.397100 10.965725 48 H 9.583924 5.880746 11.042270 3.397311 9.067728 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364497 33 H 5.684649 4.935819 6.782457 6.166376 6.994892 34 H 6.905689 6.393432 8.135114 7.703939 8.492307 35 H 6.155308 4.567276 7.079533 5.745972 6.908933 36 H 7.641650 6.262164 8.679877 7.488452 8.617484 37 H 6.510022 5.477958 7.585310 6.716401 7.679774 38 H 6.878424 5.241747 7.733335 6.315561 7.492511 39 H 8.692009 6.902661 9.568025 7.970171 9.251655 40 H 11.115091 10.188871 12.341801 11.511520 12.528660 41 H 11.112970 9.373982 12.033268 10.441314 11.732307 42 H 9.172711 8.566255 10.323532 9.787180 10.608034 43 H 2.918231 4.306191 4.251123 5.305739 5.287652 44 H 9.810043 8.420321 10.573004 9.292770 10.339592 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310388 3.326630 0.000000 34 H 9.860014 2.569550 1.773748 0.000000 35 H 8.144496 3.051610 4.221807 4.677292 0.000000 36 H 9.885690 2.507717 4.711254 4.520812 1.771418 37 H 8.978011 2.481677 4.887656 4.824467 1.768631 38 H 8.661098 4.021567 2.530846 3.477144 3.441560 39 H 10.395783 4.260708 4.486809 4.652142 3.443780 40 H 13.880466 4.514212 6.118361 4.702370 6.481138 41 H 12.868364 5.748870 6.554735 6.208339 5.498382 42 H 11.904155 4.686798 3.636816 2.543240 6.701911 43 H 6.621749 5.159313 4.589512 5.146978 5.893662 44 H 11.355622 6.844793 4.764702 5.173443 7.097978 45 H 4.571689 6.838856 5.868005 6.893410 6.637266 46 H 4.588435 5.533690 4.471820 5.918457 3.687670 47 H 2.665328 8.940388 7.657952 8.959199 8.104039 48 H 2.666965 8.006619 6.669964 8.255159 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785408 0.000000 39 H 3.030775 4.588934 2.400734 0.000000 40 H 5.012729 6.203719 5.973798 4.938234 0.000000 41 H 4.425030 6.191362 4.726528 2.496964 4.284237 42 H 6.213069 6.990962 4.555222 5.339200 4.216693 43 H 6.831243 5.669364 6.558952 8.232598 9.327572 44 H 7.099283 8.264028 3.743433 4.593967 6.582519 45 H 7.975070 6.751368 7.385603 9.197421 11.158007 46 H 5.407608 4.834121 4.361570 5.890324 9.428239 47 H 9.673617 8.510770 8.750578 10.620953 13.245275 48 H 7.710665 7.101399 6.423413 7.945953 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.390224 7.451955 0.000000 44 H 5.497809 4.153381 9.283169 0.000000 45 H 11.556151 9.167824 2.260234 10.223846 0.000000 46 H 8.356569 8.027117 4.769047 7.687958 4.279918 47 H 13.081595 11.124393 4.703257 11.485178 2.451355 48 H 10.378809 10.227671 6.322888 9.316557 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472667838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074348569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3632 2914. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2689 1509. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000003460 -0.000002021 2 9 0.000000206 -0.000003806 -0.000001335 3 9 0.000000348 -0.000000413 -0.000001610 4 8 -0.000000119 0.000001459 0.000000536 5 7 -0.000000979 -0.000001984 0.000002949 6 7 0.000000267 0.000000201 -0.000001262 7 7 -0.000000952 -0.000000265 0.000003930 8 7 -0.000001450 -0.000002637 0.000004905 9 7 -0.000000280 0.000005638 0.000001800 10 6 0.000000059 -0.000000374 -0.000000126 11 6 0.000000519 -0.000000727 -0.000002148 12 6 -0.000000393 -0.000002049 0.000001208 13 6 0.000000123 -0.000000434 -0.000000465 14 6 0.000000927 0.000001092 -0.000003430 15 6 0.000000460 -0.000001060 -0.000001887 16 6 0.000000186 -0.000002067 -0.000001252 17 6 0.000000146 0.000001342 -0.000000374 18 6 0.000000283 -0.000000547 -0.000001060 19 6 0.000000230 -0.000002154 -0.000001594 20 6 0.000000169 0.000001339 -0.000000721 21 6 -0.000000902 -0.000003175 0.000003448 22 6 0.000000222 -0.000002569 -0.000001401 23 6 0.000000427 -0.000000430 -0.000001021 24 6 0.000000109 0.000000740 -0.000000510 25 6 -0.000001284 -0.000000629 0.000005192 26 6 0.000000131 0.000000109 -0.000000375 27 6 0.000000097 0.000002685 0.000000079 28 6 0.000000016 0.000001382 0.000000088 29 6 0.000000075 0.000003975 0.000000661 30 6 -0.000000062 0.000003292 0.000000725 31 6 -0.000000187 0.000004622 0.000001294 32 1 0.000000664 -0.000002038 -0.000002784 33 1 -0.000000496 -0.000001721 0.000001713 34 1 -0.000000272 -0.000003429 0.000000593 35 1 0.000000795 0.000002348 -0.000002796 36 1 0.000000980 0.000001352 -0.000003704 37 1 0.000001266 0.000000751 -0.000004833 38 1 -0.000000399 0.000001540 0.000001882 39 1 0.000000104 0.000002675 0.000000024 40 1 0.000000411 -0.000003506 -0.000001927 41 1 0.000000234 0.000002685 -0.000000552 42 1 -0.000000885 -0.000004687 0.000002769 43 1 0.000000220 -0.000003514 -0.000001360 44 1 -0.000001601 0.000000358 0.000006234 45 1 0.000000150 -0.000001412 -0.000000756 46 1 0.000000115 0.000003202 -0.000000017 47 1 -0.000000048 0.000000826 0.000000256 48 1 -0.000000069 0.000005474 0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000029 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.09D-11 DEPred=-2.69D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.68832919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 0.00000 0.00000 -0.00001 -0.00001 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85360 D64 -1.27816 -0.00000 0.00000 -0.00002 -0.00002 -1.27818 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88054 -0.00000 0.00000 -0.00002 -0.00002 0.88052 D67 -0.17793 -0.00000 0.00000 -0.00002 -0.00002 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00003 -0.00003 -3.03717 D90 0.10465 -0.00000 0.00000 -0.00003 -0.00003 0.10462 D91 0.11001 -0.00000 0.00000 -0.00003 -0.00003 0.10998 D92 -3.03138 -0.00000 0.00000 -0.00003 -0.00003 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.996772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589726 2.604818 2 9 0 -3.553214 -0.922587 1.742783 3 9 0 -6.929469 -0.949145 -1.488818 4 8 0 -0.781924 0.296178 -1.225489 5 7 0 -2.162967 1.985911 0.796601 6 7 0 1.557650 -1.052115 0.242965 7 7 0 -1.952314 2.722404 -0.314883 8 7 0 -3.770015 3.465083 0.788667 9 7 0 8.637564 0.813691 -1.740347 10 6 0 -1.499930 -0.193389 -0.121939 11 6 0 -0.867508 -1.557389 0.270765 12 6 0 -1.362012 0.809635 1.042962 13 6 0 -2.968106 -0.399163 -0.485151 14 6 0 -0.773077 -2.484141 -0.937953 15 6 0 0.486264 -1.378408 0.890780 16 6 0 -3.928670 -0.756610 0.453165 17 6 0 -3.409643 -0.235974 -1.795241 18 6 0 2.649081 -0.943731 1.072460 19 6 0 -5.261913 -0.947337 0.151709 20 6 0 -4.738702 -0.418094 -2.151155 21 6 0 -3.256414 2.432409 1.429534 22 6 0 2.388545 -1.197890 2.391559 23 6 0 -5.642525 -0.770702 -1.166589 24 6 0 3.943394 -0.573155 0.490920 25 6 0 -2.940968 3.596734 -0.270620 26 6 0 5.117474 -0.564207 1.250494 27 6 0 4.009613 -0.218098 -0.859914 28 6 0 6.324768 -0.207220 0.682291 29 6 0 5.212691 0.139690 -1.438547 30 6 0 6.379301 0.147862 -0.669335 31 6 0 7.625302 0.515423 -1.260762 32 1 0 -1.527377 -1.994835 1.021251 33 1 0 -0.315931 1.101868 1.117536 34 1 0 -1.683432 0.381063 1.987343 35 1 0 -0.090133 -2.060875 -1.669900 36 1 0 -1.751063 -2.613705 -1.398584 37 1 0 -0.399891 -3.460442 -0.633890 38 1 0 -1.005498 1.237552 -1.313769 39 1 0 -2.679806 0.034325 -2.543595 40 1 0 -5.973246 -1.219432 0.915813 41 1 0 -5.075234 -0.290678 -3.168997 42 1 0 -3.627206 1.983668 2.335878 43 1 0 3.062513 -1.175385 3.230307 44 1 0 -3.059321 4.354099 -1.027028 45 1 0 5.093027 -0.845630 2.293876 46 1 0 3.100958 -0.226691 -1.443273 47 1 0 7.228195 -0.204226 1.274664 48 1 0 5.256839 0.414203 -2.482581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945545 3.359673 6.046257 2.975117 0.000000 6 N 2.557852 5.327961 8.662613 3.073737 4.835195 7 N 5.860525 4.481386 6.295273 2.843516 1.349886 8 N 7.010921 4.495441 5.886807 4.798694 2.184174 9 N 9.332349 12.796950 15.668547 9.447733 11.156239 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549321 2.879532 6.363945 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953265 4.165809 6.368738 2.795162 4.992178 15 C 1.744968 4.153440 7.799990 2.981801 4.283216 16 C 5.204052 1.353378 3.579548 3.718635 3.279798 17 C 6.195072 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238448 9.915078 4.311582 5.640453 19 C 6.511874 2.334905 2.339247 4.849052 4.315471 20 C 7.345990 4.101542 2.349503 4.125910 4.593790 21 C 5.787715 3.382633 5.782993 4.211381 1.339997 22 C 1.711771 5.983410 10.096761 5.036581 5.778992 23 C 7.455131 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608442 11.058023 5.102003 6.627964 25 C 6.977612 4.985268 6.169048 4.057945 2.083026 26 C 4.699343 8.692043 12.360454 6.455513 7.727480 27 C 4.960116 8.029115 10.981505 4.832904 6.760358 28 C 6.069808 9.960468 13.451355 7.375508 8.767242 29 C 6.275436 9.385648 12.190986 6.000442 7.924945 30 C 6.751812 10.277112 13.379026 7.184320 8.859895 31 C 8.175441 11.663977 14.630048 8.410158 10.109663 32 H 2.791835 2.402986 6.047852 3.294280 4.037422 33 H 3.250091 3.869024 7.398555 2.521121 2.072697 34 H 3.180972 2.292465 6.432266 3.337995 2.055081 35 H 4.379220 4.993499 6.931468 2.496353 5.172692 36 H 4.822954 3.996976 5.440109 3.071907 5.113215 37 H 3.908822 4.693904 7.047901 3.822059 5.900636 38 H 5.136282 4.527645 6.317097 0.971578 2.520603 39 H 6.388344 4.477896 4.487694 2.325495 3.902911 40 H 6.928410 2.574598 2.601859 5.816535 4.980629 41 H 8.294219 5.180873 2.587424 4.749119 5.421266 42 H 5.646096 2.967078 5.842485 4.860718 2.124471 43 H 2.444568 6.785608 11.052648 6.066244 6.574372 44 H 7.932419 5.979899 6.581465 4.657536 3.120478 45 H 4.431104 8.664127 12.603963 6.942961 7.931514 46 H 4.882445 7.410346 10.056514 3.923978 6.133641 47 H 6.770411 10.815450 14.444071 8.406140 9.655008 48 H 7.094787 9.861934 12.302536 6.169350 8.262980 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585508 10.854522 12.937303 0.000000 10 C 3.196774 2.956979 4.400785 10.315146 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553920 12 C 3.553947 2.418860 3.593681 10.379709 1.543397 13 C 4.630223 3.287097 4.147056 11.736188 1.526371 14 C 2.979523 5.374656 6.881579 10.003984 2.538059 15 C 1.293832 4.921071 6.448701 8.841483 2.524843 16 C 5.498292 4.074238 4.237975 12.852532 2.558660 17 C 5.430872 3.614867 4.528165 12.092973 2.539440 18 C 1.375147 6.044675 7.792494 6.845608 4.382224 19 C 6.820979 4.963683 4.701162 14.137770 3.846536 20 C 6.765933 4.582420 4.965881 13.439142 3.828558 21 C 6.060121 2.197218 1.319437 12.415116 3.519534 22 C 2.308266 6.444888 7.889261 7.756890 4.737819 23 C 7.342245 5.152169 5.027047 14.379167 4.311112 24 C 2.445947 6.802161 8.711641 5.379324 5.490864 25 C 6.489464 1.320549 1.351569 11.998660 4.057552 26 C 3.731690 7.951988 9.769131 4.820246 6.768390 27 C 2.814968 6.669946 8.763918 4.822622 5.558802 28 C 4.861303 8.836693 10.742521 3.501494 7.865931 29 C 4.196094 7.698723 9.834009 3.503586 6.848626 30 C 5.051787 8.727526 10.776750 2.586532 7.905591 31 C 6.444747 9.874015 11.947966 1.159155 9.223296 32 H 3.318409 4.921195 5.907133 10.901388 2.133739 33 H 2.985771 2.712141 4.198051 9.402958 2.148450 34 H 3.949870 3.294604 3.911755 10.982068 2.193796 35 H 2.718793 5.308818 7.079710 9.189167 2.805569 36 H 4.010091 5.448758 6.768449 10.944744 2.747876 37 H 3.225039 6.382739 7.832260 10.058233 3.485085 38 H 3.773026 2.024603 4.126098 9.661794 1.926789 39 H 5.186647 3.566815 4.905367 11.372576 2.703402 40 H 7.562746 5.763730 5.178328 14.988814 4.705343 41 H 7.497762 5.193964 5.610031 13.831179 4.698599 42 H 6.362311 3.221417 2.146823 12.977251 3.912256 43 H 3.347241 7.273900 8.612722 7.729491 5.746107 44 H 7.221943 2.096436 2.142938 12.241750 4.891885 45 H 4.092403 8.317050 9.970025 5.620680 7.051855 46 H 2.430334 5.958690 8.113016 5.641334 4.786983 47 H 5.825667 9.765939 11.604338 3.480340 8.839162 48 H 4.823141 7.873919 10.074375 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377674 5.854527 4.257439 2.213533 19 C 4.438145 4.369269 2.442874 4.868139 5.811505 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792505 2.524201 3.430297 5.995367 5.368446 22 C 3.902421 4.462684 6.132465 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167173 6.493391 24 C 4.915482 5.510371 6.982250 5.285702 3.572124 25 C 5.581874 3.462156 4.001744 6.490157 6.151976 26 C 6.145428 6.626783 8.271415 6.570695 4.715975 27 C 5.182513 5.790642 6.990121 5.292936 4.101858 28 C 7.329471 7.762130 9.367885 7.628169 5.958463 29 C 6.539927 7.059281 8.253773 6.554732 5.483567 30 C 7.503860 7.955994 9.365211 7.626015 6.284214 31 C 8.875243 9.282539 10.661066 8.923809 7.692957 32 H 1.090878 2.809425 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714769 1.085744 2.893505 4.194700 3.000962 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728508 38 H 3.215818 2.421652 2.686499 3.747834 3.732109 39 H 3.706561 3.898856 2.123257 3.543497 4.880036 40 H 5.157409 5.039520 3.415613 5.663718 6.461515 41 H 5.580455 5.721828 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751067 6.230998 5.505678 43 H 4.934560 5.319888 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784919 7.210851 7.007909 45 H 6.334631 6.780282 8.538395 6.894971 4.845079 46 H 4.522986 5.212815 6.146648 4.512159 3.689293 47 H 8.269176 8.652934 10.348889 8.608952 6.854175 48 H 6.998265 7.509662 8.503000 6.866307 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188427 6.811805 4.132498 4.810808 22 C 6.622636 7.216201 1.368392 7.975538 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874291 7.707617 1.466548 9.219151 9.076529 25 C 4.522281 4.151358 7.325868 5.119934 4.784046 26 C 9.083252 9.060682 2.503737 10.444414 10.427692 27 C 8.064150 7.478002 2.472177 9.355018 8.845355 28 C 10.270702 10.044787 3.769000 11.622412 11.422489 29 C 9.377975 8.637882 3.748474 10.650253 9.992455 30 C 10.408282 9.860954 4.259105 11.721409 11.230587 31 C 11.749463 11.073403 5.686461 13.046649 12.431124 32 H 2.760820 3.816955 4.306998 3.974936 4.781514 33 H 4.116699 4.454789 3.602472 5.440110 5.705745 34 H 2.947727 4.203389 4.621987 4.235531 5.205813 35 H 4.576339 3.790134 4.033837 5.595135 4.953739 36 H 3.408775 2.926060 5.315650 4.184048 3.783260 37 H 4.576535 4.561199 4.306006 5.529207 5.512101 38 H 3.955209 2.860596 4.879347 5.003842 4.168836 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338355 4.694709 7.039721 4.004204 5.209352 43 H 7.534224 8.247874 2.209275 8.878391 9.507501 44 H 5.391298 4.667081 8.066022 5.860550 5.182452 45 H 9.207994 9.454520 2.733927 10.574687 10.798332 46 H 7.300203 6.520114 2.654666 8.544057 7.873881 47 H 11.200698 11.071988 4.642849 12.562486 12.449442 48 H 9.714061 8.717974 4.613319 10.928743 10.035607 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763749 8.794373 0.000000 24 C 7.858222 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213029 8.084699 0.000000 26 C 8.895716 3.025001 11.030073 1.398391 9.195962 27 C 8.066097 3.762968 9.672807 1.398285 7.950522 28 C 9.966196 4.404188 12.122375 2.416914 10.061410 29 C 9.230829 4.943140 10.896720 2.417045 8.932938 30 C 10.122816 5.206367 12.067117 2.792795 9.945909 31 C 11.372083 6.610485 13.330350 4.220170 11.050834 32 H 4.770403 4.224607 4.818671 5.677302 5.910399 33 H 3.242549 3.771765 6.090677 4.619545 3.878422 34 H 2.644511 4.386056 5.191173 5.900084 4.125571 35 H 6.310422 4.835704 5.722493 4.811630 6.487973 36 H 5.977257 5.788443 4.312071 6.337263 6.423218 37 H 6.866086 4.695514 5.916391 5.335329 7.509512 38 H 3.744332 5.583937 5.055371 5.570196 3.224895 39 H 4.676434 7.180688 3.364805 7.310547 4.233837 40 H 4.580505 8.491045 2.155722 9.946756 5.813587 41 H 5.645334 9.351514 2.135856 9.737065 5.297891 42 H 1.077179 6.805488 4.890331 8.200927 3.141137 43 H 7.495852 1.076215 9.760848 2.939877 8.430386 44 H 3.125130 8.496503 5.740732 8.695977 1.076922 45 H 9.011426 2.729075 11.279739 2.155586 9.531858 46 H 7.465924 4.019538 8.764759 2.137951 7.245590 47 H 10.812163 5.065277 13.112439 3.397100 10.965724 48 H 9.584012 5.880748 11.042281 3.397311 9.067818 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060188 7.485674 8.364496 33 H 5.684661 4.935884 6.782480 6.166443 6.994939 34 H 6.905708 6.393484 8.135140 7.703993 8.492349 35 H 6.155313 4.567255 7.079533 5.745951 6.908923 36 H 7.641652 6.262147 8.679877 7.488435 8.617475 37 H 6.510022 5.477920 7.585303 6.716361 7.679750 38 H 6.878413 5.241778 7.733332 6.315595 7.492527 39 H 8.692004 6.902668 9.568022 7.970179 9.251657 40 H 11.115098 10.188884 12.341810 11.511535 12.528672 41 H 11.112966 9.373984 12.033264 10.441316 11.732306 42 H 9.172740 8.566322 10.323572 9.787253 10.608095 43 H 2.918229 4.306194 4.251122 5.305741 5.287654 44 H 9.810036 8.420377 10.573010 9.292835 10.339630 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310439 3.326625 0.000000 34 H 9.860059 2.569548 1.773748 0.000000 35 H 8.144485 3.051610 4.221815 4.677296 0.000000 36 H 9.885679 2.507716 4.711257 4.520809 1.771418 37 H 8.977983 2.481677 4.887659 4.824470 1.768631 38 H 8.661119 4.021567 2.530841 3.477142 3.441561 39 H 10.395786 4.260717 4.486806 4.652138 3.443779 40 H 13.880480 4.514213 6.118361 4.702368 6.481124 41 H 12.868363 5.748880 6.554732 6.208334 5.498375 42 H 11.904222 4.686791 3.636821 2.543241 6.701900 43 H 6.621750 5.159313 4.589506 5.146988 5.893666 44 H 11.355669 6.844798 4.764698 5.173443 7.097975 45 H 4.571688 6.838859 5.867994 6.893413 6.637280 46 H 4.588434 5.533687 4.471906 5.918521 3.687635 47 H 2.665328 8.940388 7.657964 8.959218 8.104044 48 H 2.666965 8.006615 6.670045 8.255222 5.947821 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030788 4.588942 2.400737 0.000000 40 H 5.012710 6.203708 5.973805 4.938234 0.000000 41 H 4.425035 6.191366 4.726533 2.496964 4.284237 42 H 6.213047 6.990952 4.555213 5.339172 4.216674 43 H 6.831245 5.669369 6.558933 8.232592 9.327581 44 H 7.099288 8.264029 3.743431 4.593959 6.582541 45 H 7.975081 6.751385 7.385577 9.197412 11.158010 46 H 5.407582 4.834065 4.361624 5.890338 9.428256 47 H 9.673620 8.510771 8.750566 10.620947 13.245282 48 H 7.710640 7.101347 6.423464 7.945966 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129689 0.000000 43 H 10.390223 7.451977 0.000000 44 H 5.497808 4.153381 9.283154 0.000000 45 H 11.556145 9.167833 2.260228 10.223813 0.000000 46 H 8.356575 8.027195 4.769051 7.688039 4.279919 47 H 13.081589 11.124424 4.703255 11.485169 2.451354 48 H 10.378813 10.227758 6.322891 9.316649 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464618335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066299057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2243 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000003482 -0.000002167 2 9 0.000000229 -0.000003815 -0.000001304 3 9 0.000000486 -0.000000409 -0.000001498 4 8 -0.000000047 0.000001450 0.000000539 5 7 -0.000000468 -0.000001919 0.000002734 6 7 0.000000419 0.000000249 -0.000001301 7 7 -0.000001174 -0.000000145 0.000003898 8 7 -0.000001121 -0.000002330 0.000004907 9 7 -0.000000103 0.000005731 0.000001709 10 6 0.000000074 -0.000000374 -0.000000350 11 6 0.000000545 -0.000000668 -0.000002099 12 6 -0.000000361 -0.000001991 0.000001328 13 6 0.000000202 -0.000000310 -0.000000806 14 6 0.000000927 0.000001024 -0.000003490 15 6 0.000000335 -0.000001158 -0.000001678 16 6 0.000000274 -0.000002134 -0.000000943 17 6 0.000000045 0.000001278 -0.000000434 18 6 0.000000233 -0.000000588 -0.000001028 19 6 0.000000308 -0.000002165 -0.000001333 20 6 0.000000380 0.000001343 -0.000000604 21 6 -0.000001353 -0.000003262 0.000003571 22 6 0.000000356 -0.000002532 -0.000001488 23 6 0.000000105 -0.000000342 -0.000001701 24 6 0.000000211 0.000000748 -0.000000369 25 6 -0.000001442 -0.000000888 0.000005152 26 6 0.000000099 0.000000056 -0.000000405 27 6 0.000000099 0.000002752 -0.000000021 28 6 -0.000000014 0.000001334 0.000000180 29 6 0.000000018 0.000003991 0.000000676 30 6 0.000000095 0.000003361 0.000000616 31 6 -0.000000538 0.000004477 0.000001493 32 1 0.000000583 -0.000002017 -0.000002773 33 1 -0.000000513 -0.000001707 0.000001727 34 1 -0.000000319 -0.000003536 0.000000647 35 1 0.000000813 0.000002372 -0.000002806 36 1 0.000001012 0.000001373 -0.000003659 37 1 0.000001265 0.000000770 -0.000004815 38 1 -0.000000463 0.000001485 0.000001878 39 1 0.000000043 0.000002626 0.000000148 40 1 0.000000277 -0.000003518 -0.000001865 41 1 0.000000239 0.000002657 -0.000000478 42 1 -0.000000902 -0.000004694 0.000002891 43 1 0.000000219 -0.000003499 -0.000001381 44 1 -0.000001555 0.000000304 0.000006249 45 1 0.000000141 -0.000001441 -0.000000834 46 1 0.000000117 0.000003220 0.000000013 47 1 -0.000000052 0.000000811 0.000000226 48 1 -0.000000075 0.000005510 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000061 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 6.82D-12 DEPred=-1.00D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.07611786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 -0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99954 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08425 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79569 -0.00000 0.00000 -0.00002 -0.00002 -0.79571 D7 1.32850 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05766 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17691 0.00000 0.00000 0.00003 0.00003 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13659 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00002 0.00002 -0.90841 D31 1.24178 0.00000 0.00000 0.00002 0.00002 1.24180 D32 -2.99094 0.00000 0.00000 0.00002 0.00002 -2.99092 D33 -2.96976 0.00000 0.00000 0.00002 0.00002 -2.96974 D34 -0.81955 0.00000 0.00000 0.00002 0.00002 -0.81954 D35 1.23091 0.00000 0.00000 0.00002 0.00002 1.23093 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00002 0.00002 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89616 D39 1.28857 -0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89691 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19064 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00003 0.00003 1.85363 D64 -1.27818 0.00000 0.00000 0.00004 0.00004 -1.27814 D65 -2.27089 0.00000 0.00000 0.00004 0.00004 -2.27085 D66 0.88052 0.00000 0.00000 0.00004 0.00004 0.88056 D67 -0.17795 0.00000 0.00000 0.00004 0.00004 -0.17792 D68 2.97346 0.00000 0.00000 0.00004 0.00004 2.97349 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13686 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00006 0.00006 -3.03711 D90 0.10462 0.00000 0.00000 0.00006 0.00006 0.10468 D91 0.10998 0.00000 0.00000 0.00007 0.00007 0.11005 D92 -3.03141 0.00000 0.00000 0.00007 0.00007 -3.03135 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00001 0.00001 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00366 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.300951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735921 -1.589789 2.604813 2 9 0 -3.553200 -0.922528 1.742801 3 9 0 -6.929486 -0.949118 -1.488769 4 8 0 -0.781923 0.296127 -1.225526 5 7 0 -2.162921 1.985912 0.796558 6 7 0 1.557639 -1.052131 0.242969 7 7 0 -1.952294 2.722372 -0.314952 8 7 0 -3.769941 3.465115 0.788643 9 7 0 8.637525 0.813810 -1.740306 10 6 0 -1.499923 -0.193411 -0.121959 11 6 0 -0.867518 -1.557413 0.270763 12 6 0 -1.361976 0.809631 1.042924 13 6 0 -2.968106 -0.399171 -0.485153 14 6 0 -0.773093 -2.484182 -0.937943 15 6 0 0.486254 -1.378440 0.890780 16 6 0 -3.928667 -0.756578 0.453182 17 6 0 -3.409651 -0.236013 -1.795243 18 6 0 2.649069 -0.943759 1.072464 19 6 0 -5.261915 -0.947291 0.151743 20 6 0 -4.738716 -0.418122 -2.151141 21 6 0 -3.256339 2.432446 1.429518 22 6 0 2.388538 -1.197944 2.391559 23 6 0 -5.642537 -0.770687 -1.166557 24 6 0 3.943378 -0.573158 0.490930 25 6 0 -2.940931 3.596721 -0.270678 26 6 0 5.117471 -0.564285 1.250486 27 6 0 4.009579 -0.217999 -0.859877 28 6 0 6.324759 -0.207267 0.682291 29 6 0 5.212651 0.139822 -1.438502 30 6 0 6.379273 0.147921 -0.669309 31 6 0 7.625268 0.515515 -1.260727 32 1 0 -1.527395 -1.994841 1.021253 33 1 0 -0.315890 1.101850 1.117477 34 1 0 -1.683387 0.381076 1.987317 35 1 0 -0.090139 -2.060934 -1.669891 36 1 0 -1.751079 -2.613737 -1.398578 37 1 0 -0.399923 -3.460484 -0.633865 38 1 0 -1.005497 1.237499 -1.313827 39 1 0 -2.679817 0.034253 -2.543610 40 1 0 -5.973248 -1.219354 0.915860 41 1 0 -5.075255 -0.290730 -3.168984 42 1 0 -3.627107 1.983736 2.335887 43 1 0 3.062506 -1.175446 3.230307 44 1 0 -3.059296 4.354068 -1.027102 45 1 0 5.093037 -0.845795 2.293845 46 1 0 3.100913 -0.226537 -1.443221 47 1 0 7.228197 -0.204331 1.274648 48 1 0 5.256786 0.414415 -2.482516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713572 4.673655 0.000000 4 O 4.531228 4.239819 6.277935 0.000000 5 N 4.945575 3.359654 6.046260 2.975122 0.000000 6 N 2.557851 5.327942 8.662610 3.073731 4.835156 7 N 5.860568 4.481355 6.295246 2.843515 1.349886 8 N 7.010942 4.495420 5.886831 4.798709 2.184174 9 N 9.332347 12.796901 15.668536 9.447698 11.156126 10 C 3.792645 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127757 6.341406 2.383656 3.809158 12 C 3.549350 2.879525 6.363948 2.397085 1.444246 13 C 4.968427 2.362205 4.123375 2.410599 2.824841 14 C 3.953250 4.165830 6.368752 2.795157 4.992179 15 C 1.744967 4.153431 7.799985 2.981812 4.283208 16 C 5.204050 1.353377 3.579548 3.718635 3.279789 17 C 6.195076 3.606891 3.604397 2.740932 3.634380 18 C 2.534873 6.238425 9.915072 4.311587 5.640421 19 C 6.511866 2.334906 2.339246 4.849051 4.315464 20 C 7.345989 4.101543 2.349503 4.125910 4.593803 21 C 5.787731 3.382621 5.783025 4.211395 1.339997 22 C 1.711771 5.983393 10.096753 5.036603 5.778992 23 C 7.455125 3.585073 1.338617 4.976660 4.853904 24 C 3.973641 7.608411 11.058016 5.101995 6.627906 25 C 6.977649 4.985237 6.169033 4.057952 2.083026 26 C 4.699344 8.692022 12.360452 6.455524 7.727462 27 C 4.960113 8.029067 10.981492 4.832857 6.760233 28 C 6.069808 9.960440 13.451352 7.375507 8.767201 29 C 6.275433 9.385597 12.190973 6.000392 7.924810 30 C 6.751810 10.277070 13.379016 7.184293 8.859800 31 C 8.175439 11.663931 14.630038 8.410127 10.109557 32 H 2.791832 2.402993 6.047837 3.294279 4.037422 33 H 3.250138 3.869019 7.398556 2.521119 2.072698 34 H 3.180984 2.292460 6.432273 3.337995 2.055081 35 H 4.379206 4.993518 6.931494 2.496350 5.172694 36 H 4.822943 3.997010 5.440128 3.071892 5.113219 37 H 3.908795 4.693923 7.047908 3.822057 5.900636 38 H 5.136325 4.527635 6.317083 0.971578 2.520610 39 H 6.388352 4.477896 4.487694 2.325495 3.902932 40 H 6.928400 2.574600 2.601857 5.816535 4.980618 41 H 8.294218 5.180873 2.587425 4.749119 5.421283 42 H 5.646097 2.967084 5.842545 4.860736 2.124471 43 H 2.444569 6.785588 11.052637 6.066268 6.574375 44 H 7.932459 5.979864 6.581435 4.657541 3.120478 45 H 4.431105 8.664119 12.603964 6.942990 7.931543 46 H 4.882440 7.410287 10.056496 3.923899 6.133473 47 H 6.770413 10.815429 14.444071 8.406150 9.654991 48 H 7.094784 9.861874 12.302519 6.169280 8.262807 6 7 8 9 10 6 N 0.000000 7 N 5.184378 0.000000 8 N 7.006166 2.252427 0.000000 9 N 7.585507 10.854424 12.937164 0.000000 10 C 3.196757 2.956970 4.400794 10.315105 0.000000 11 C 2.477391 4.453803 5.823920 10.000647 1.553920 12 C 3.553904 2.418860 3.593682 10.379616 1.543397 13 C 4.630213 3.287077 4.147071 11.736158 1.526371 14 C 2.979536 5.374648 6.881593 10.004013 2.538059 15 C 1.293832 4.921074 6.448693 8.841481 2.524844 16 C 5.498280 4.074209 4.237973 12.852497 2.558660 17 C 5.430868 3.614857 4.528203 12.092957 2.539440 18 C 1.375147 6.044666 7.792459 6.845607 4.382215 19 C 6.820970 4.963650 4.701165 14.137743 3.846536 20 C 6.765930 4.582406 4.965922 13.439133 3.828558 21 C 6.060078 2.197218 1.319437 12.414981 3.519545 22 C 2.308266 6.444912 7.889253 7.756887 4.737825 23 C 7.342241 5.152144 5.027071 14.379152 4.311112 24 C 2.445946 6.802126 8.711577 5.379323 5.490844 25 C 6.489437 1.320549 1.351569 11.998544 4.057551 26 C 3.731687 7.951999 9.769107 4.820245 6.768386 27 C 2.814970 6.669831 8.763781 4.822621 5.558753 28 C 4.861300 8.836679 10.742470 3.501494 7.865918 29 C 4.196095 7.698595 9.833855 3.503585 6.848575 30 C 5.051786 8.727450 10.776639 2.586531 7.905557 31 C 6.444745 9.873925 11.947838 1.159155 9.223257 32 H 3.318412 4.921187 5.907134 10.901391 2.133738 33 H 2.985718 2.712151 4.198049 9.402848 2.148450 34 H 3.949820 3.294605 3.911754 10.981970 2.193796 35 H 2.718802 5.308813 7.079728 9.189191 2.805571 36 H 4.010100 5.448742 6.768469 10.944768 2.747874 37 H 3.225066 6.382732 7.832271 10.058294 3.485085 38 H 3.773021 2.024604 4.126112 9.661743 1.926787 39 H 5.186645 3.566818 4.905414 11.372566 2.703401 40 H 7.562737 5.763694 5.178319 14.988785 4.705344 41 H 7.497762 5.193955 5.610082 13.831178 4.698599 42 H 6.362262 3.221417 2.146823 12.977106 3.912274 43 H 3.347241 7.273930 8.612715 7.729487 5.746115 44 H 7.221922 2.096436 2.142938 12.241639 4.891880 45 H 4.092397 8.317111 9.970053 5.620681 7.051868 46 H 2.430337 5.958520 8.112838 5.641335 4.786911 47 H 5.825664 9.765953 11.604313 3.480339 8.839158 48 H 4.823143 7.873743 10.074177 3.484221 7.182951 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888421 3.061105 0.000000 15 C 1.499717 2.868232 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389565 3.857134 4.479925 17 C 3.532268 3.652607 1.392092 3.569407 4.868053 18 C 3.658645 4.377640 5.854519 4.257445 2.213532 19 C 4.438146 4.369268 2.442874 4.868159 5.811499 20 C 4.706355 4.807473 2.431242 4.633208 6.121749 21 C 4.792510 2.524201 3.430320 5.995382 5.368434 22 C 3.902421 4.462681 6.132465 4.768218 2.429731 23 C 5.048330 5.069755 2.784766 5.167186 6.493388 24 C 4.915481 5.510317 6.982236 5.285716 3.572123 25 C 5.581872 3.462156 4.001737 6.490158 6.151976 26 C 6.145425 6.626761 8.271411 6.570690 4.715973 27 C 5.182513 5.790534 6.990087 5.292980 4.101858 28 C 7.329468 7.762090 9.367876 7.628173 5.958461 29 C 6.539927 7.059168 8.253737 6.554776 5.483567 30 C 7.503858 7.955913 9.365186 7.626040 6.284213 31 C 8.875241 9.282450 10.661038 8.923836 7.692956 32 H 1.090879 2.809429 2.625084 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158535 2.616613 34 H 2.714763 1.085744 2.893509 4.194697 3.000938 35 H 2.150346 4.149347 3.528137 1.086882 2.712022 36 H 2.164070 4.222769 2.686969 1.088772 3.431148 37 H 2.158397 4.687329 3.998664 1.088525 2.728509 38 H 3.215820 2.421658 2.686489 3.747828 3.732125 39 H 3.706552 3.898865 2.123256 3.543484 4.880036 40 H 5.157413 5.039519 3.415614 5.663743 6.461509 41 H 5.580448 5.721836 3.413911 5.319527 6.971025 42 H 4.941640 2.860261 3.751106 6.231023 5.505660 43 H 4.934560 5.319888 7.125694 5.813684 3.485923 44 H 6.436921 4.441727 4.784904 7.210848 7.007913 45 H 6.334625 6.780298 8.538403 6.894944 4.845075 46 H 4.522987 5.212671 6.146600 4.512227 3.689293 47 H 8.269173 8.652913 10.348887 8.608945 6.854173 48 H 6.998267 7.509523 8.502953 6.866368 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609475 6.740382 0.000000 19 C 1.380141 2.779848 7.964384 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402224 4.188467 6.811761 4.132513 4.810852 22 C 6.622626 7.216205 1.368392 7.975527 8.487755 23 C 2.358200 2.380525 8.590338 1.383466 1.382244 24 C 7.874272 7.707613 1.466548 9.219135 9.076527 25 C 4.522258 4.151367 7.325851 5.119908 4.784050 26 C 9.083241 9.060686 2.503737 10.444404 10.427696 27 C 8.064114 7.477981 2.472177 9.354990 8.845342 28 C 10.270685 10.044787 3.768999 11.622399 11.422491 29 C 9.377937 8.637860 3.748474 10.650222 9.992441 30 C 10.408253 9.860942 4.259104 11.721386 11.230580 31 C 11.749430 11.073389 5.686459 13.046623 12.431115 32 H 2.760816 3.816938 4.307000 3.974928 4.781496 33 H 4.116697 4.454792 3.602433 5.440109 5.705749 34 H 2.947729 4.203397 4.621939 4.235535 5.205822 35 H 4.576361 3.790147 4.033839 5.595161 4.953757 36 H 3.408804 2.926051 5.315654 4.184078 3.783260 37 H 4.576550 4.561192 4.306021 5.529221 5.512097 38 H 3.955197 2.860587 4.879358 5.003828 4.168825 39 H 3.341528 1.079701 6.513796 3.859481 2.144234 40 H 2.146752 3.858636 8.628141 1.078836 3.401843 41 H 3.827763 2.159721 8.836375 3.390154 1.079580 42 H 3.338389 4.694764 7.039662 4.004248 5.209416 43 H 7.534213 8.247879 2.209274 8.878378 9.507501 44 H 5.391267 4.667080 8.066014 5.860513 5.182443 45 H 9.207993 9.454533 2.733925 10.574684 10.798341 46 H 7.300156 6.520081 2.654664 8.544021 7.873858 47 H 11.200687 11.071994 4.642849 12.562477 12.449448 48 H 9.714015 8.717943 4.613318 10.928707 10.035586 21 22 23 24 25 21 C 0.000000 22 C 6.780109 0.000000 23 C 4.763781 8.794367 0.000000 24 C 7.858150 2.533826 9.730162 0.000000 25 C 2.084631 7.647193 5.213015 8.084656 0.000000 26 C 8.895680 3.025003 11.030071 1.398390 9.195964 27 C 8.065962 3.762965 9.672789 1.398286 7.950398 28 C 9.966136 4.404189 12.122370 2.416914 10.061387 29 C 9.230680 4.943137 10.896701 2.417045 8.932798 30 C 10.122704 5.206365 12.067105 2.792794 9.945820 31 C 11.371957 6.610482 13.330335 4.220169 11.050729 32 H 4.770408 4.224607 4.818657 5.677304 5.910392 33 H 3.242544 3.771772 6.090679 4.619478 3.878427 34 H 2.644510 4.386033 5.191180 5.900019 4.125570 35 H 6.310437 4.835696 5.722517 4.811641 6.487980 36 H 5.977281 5.788439 4.312089 6.337274 6.423216 37 H 6.866096 4.695507 5.916398 5.335362 7.509512 38 H 3.744346 5.583972 5.055357 5.570189 3.224902 39 H 4.676478 7.180698 3.364805 7.310548 4.233861 40 H 4.580511 8.491030 2.155721 9.946738 5.813553 41 H 5.645384 9.351517 2.135856 9.737068 5.297905 42 H 1.077179 6.805451 4.890391 8.200842 3.141137 43 H 7.495833 1.076215 9.760841 2.939876 8.430405 44 H 3.125130 8.496527 5.740706 8.695943 1.076922 45 H 9.011437 2.729080 11.279742 2.155585 9.531914 46 H 7.465753 4.019533 8.764734 2.137951 7.245416 47 H 10.812126 5.065280 13.112439 3.397099 10.965729 48 H 9.583827 5.880744 11.042257 3.397311 9.067627 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800976 6.111783 8.060188 7.485679 8.364498 33 H 5.684638 4.935748 6.782433 6.166304 6.994841 34 H 6.905671 6.393376 8.135088 7.703881 8.492262 35 H 6.155303 4.567298 7.079531 5.745994 6.908944 36 H 7.641646 6.262183 8.679878 7.488472 8.617495 37 H 6.510021 5.478001 7.585318 6.716445 7.679801 38 H 6.878435 5.241711 7.733337 6.315522 7.492491 39 H 8.692014 6.902652 9.568029 7.970161 9.251651 40 H 11.115085 10.188855 12.341793 11.511504 12.528646 41 H 11.112975 9.373978 12.033271 10.441310 11.732306 42 H 9.172684 8.566184 10.323493 9.787102 10.607972 43 H 2.918234 4.306189 4.251124 5.305736 5.287651 44 H 9.810052 8.420258 10.572999 9.292698 10.339549 45 H 1.080945 3.393225 2.126491 3.862145 3.379668 46 H 3.381809 1.079831 3.861523 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761176 0.000000 33 H 8.310333 3.326634 0.000000 34 H 9.859966 2.569551 1.773748 0.000000 35 H 8.144508 3.051610 4.221799 4.677288 0.000000 36 H 9.885702 2.507718 4.711251 4.520815 1.771418 37 H 8.978041 2.481676 4.887653 4.824465 1.768631 38 H 8.661074 4.021566 2.530850 3.477146 3.441559 39 H 10.395777 4.260698 4.486811 4.652146 3.443782 40 H 13.880451 4.514210 6.118360 4.702372 6.481152 41 H 12.868363 5.748860 6.554737 6.208344 5.498389 42 H 11.904085 4.686803 3.636812 2.543239 6.701922 43 H 6.621747 5.159313 4.589519 5.146969 5.893657 44 H 11.355571 6.844788 4.764705 5.173443 7.097980 45 H 4.571688 6.838853 5.868020 6.893410 6.637249 46 H 4.588435 5.533693 4.471726 5.918387 3.687710 47 H 2.665327 8.940387 7.657942 8.959182 8.104032 48 H 2.666965 8.006623 6.669875 8.255090 5.947883 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923658 4.785407 0.000000 39 H 3.030760 4.588925 2.400732 0.000000 40 H 5.012748 6.203729 5.973791 4.938234 0.000000 41 H 4.425025 6.191357 4.726523 2.496964 4.284237 42 H 6.213088 6.990971 4.555230 5.339226 4.216709 43 H 6.831241 5.669359 6.558972 8.232604 9.327563 44 H 7.099277 8.264026 3.743434 4.593974 6.582496 45 H 7.975057 6.751348 7.385631 9.197430 11.158004 46 H 5.407637 4.834183 4.361508 5.890307 9.428221 47 H 9.673612 8.510768 8.750589 10.620959 13.245269 48 H 7.710693 7.101458 6.423355 7.945937 11.846173 41 42 43 44 45 41 H 0.000000 42 H 6.129758 0.000000 43 H 10.390226 7.451935 0.000000 44 H 5.497809 4.153381 9.283184 0.000000 45 H 11.556157 9.167820 2.260241 10.223884 0.000000 46 H 8.356561 8.027030 4.769042 7.687866 4.279918 47 H 13.081601 11.124365 4.703260 11.485189 2.451356 48 H 10.378802 10.227576 6.322884 9.316454 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477648 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892378 0.0624090 0.0604971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2482008927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2083689638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1519 397. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000003451 -0.000001964 2 9 0.000000171 -0.000003807 -0.000001316 3 9 0.000000159 -0.000000428 -0.000001703 4 8 -0.000000213 0.000001544 0.000000565 5 7 -0.000001188 -0.000002011 0.000002921 6 7 0.000000155 0.000000194 -0.000001153 7 7 -0.000000995 -0.000000289 0.000003945 8 7 -0.000001785 -0.000002727 0.000004759 9 7 -0.000000367 0.000005607 0.000001848 10 6 0.000000052 -0.000000370 -0.000000037 11 6 0.000000575 -0.000000790 -0.000002135 12 6 -0.000000394 -0.000002137 0.000001106 13 6 0.000000044 -0.000000493 -0.000000391 14 6 0.000000910 0.000001141 -0.000003376 15 6 0.000000476 -0.000001009 -0.000002037 16 6 0.000000379 -0.000001984 -0.000001393 17 6 0.000000167 0.000001380 -0.000000326 18 6 0.000000481 -0.000000509 -0.000001031 19 6 -0.000000004 -0.000002181 -0.000001713 20 6 0.000000175 0.000001363 -0.000000804 21 6 -0.000000599 -0.000003067 0.000003443 22 6 0.000000143 -0.000002562 -0.000001493 23 6 0.000000701 -0.000000449 -0.000000717 24 6 -0.000000039 0.000000703 -0.000000590 25 6 -0.000000964 -0.000000561 0.000005268 26 6 0.000000082 0.000000129 -0.000000397 27 6 0.000000074 0.000002616 0.000000266 28 6 -0.000000004 0.000001352 0.000000158 29 6 -0.000000026 0.000003978 0.000000567 30 6 -0.000000191 0.000003234 0.000000847 31 6 0.000000201 0.000004746 0.000001084 32 1 0.000000728 -0.000002051 -0.000002798 33 1 -0.000000479 -0.000001728 0.000001700 34 1 -0.000000260 -0.000003364 0.000000622 35 1 0.000000785 0.000002331 -0.000002799 36 1 0.000000960 0.000001335 -0.000003741 37 1 0.000001265 0.000000736 -0.000004849 38 1 -0.000000339 0.000001496 0.000001910 39 1 0.000000102 0.000002682 -0.000000014 40 1 0.000000470 -0.000003510 -0.000001907 41 1 0.000000233 0.000002690 -0.000000554 42 1 -0.000000903 -0.000004740 0.000002790 43 1 0.000000217 -0.000003529 -0.000001340 44 1 -0.000001654 0.000000373 0.000006265 45 1 0.000000172 -0.000001399 -0.000000725 46 1 0.000000129 0.000003211 -0.000000051 47 1 -0.000000024 0.000000828 0.000000277 48 1 -0.000000060 0.000005477 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000067 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -1.41D-11 DEPred=-4.30D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.21002533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51061 0.48939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99954 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79571 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01572 -0.00000 -0.00001 -0.00000 -0.00001 -1.01573 D11 1.05766 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00000 -0.00002 1.96349 D14 -2.24631 -0.00000 -0.00001 -0.00000 -0.00002 -2.24632 D15 -0.17689 -0.00000 -0.00001 -0.00000 -0.00002 -0.17690 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13659 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90841 D31 1.24180 -0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99092 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81954 D35 1.23093 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89616 -0.00000 -0.00001 -0.00000 -0.00001 -0.89617 D39 1.28857 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89691 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10964 -0.00000 -0.00001 -0.00000 -0.00001 0.10963 D50 1.19064 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94896 -0.00000 -0.00001 -0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 -0.00000 -0.00001 -0.93015 D53 2.21344 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 -0.00002 0.00000 -0.00002 1.85361 D64 -1.27814 -0.00000 -0.00002 0.00000 -0.00002 -1.27816 D65 -2.27085 -0.00000 -0.00002 0.00000 -0.00002 -2.27087 D66 0.88056 -0.00000 -0.00002 -0.00000 -0.00002 0.88054 D67 -0.17792 -0.00000 -0.00002 0.00000 -0.00002 -0.17793 D68 2.97349 -0.00000 -0.00002 -0.00000 -0.00002 2.97348 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13686 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03711 -0.00000 -0.00003 0.00000 -0.00002 -3.03714 D90 0.10468 -0.00000 -0.00003 0.00000 -0.00003 0.10465 D91 0.11005 -0.00000 -0.00003 0.00000 -0.00003 0.11002 D92 -3.03135 -0.00000 -0.00003 0.00000 -0.00003 -3.03137 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01226 D103 0.00366 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12953 D105 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.172334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589757 2.604817 2 9 0 -3.553207 -0.922558 1.742793 3 9 0 -6.929477 -0.949132 -1.488794 4 8 0 -0.781923 0.296152 -1.225506 5 7 0 -2.162944 1.985912 0.796578 6 7 0 1.557644 -1.052123 0.242968 7 7 0 -1.952300 2.722389 -0.314917 8 7 0 -3.769979 3.465098 0.788649 9 7 0 8.637543 0.813752 -1.740328 10 6 0 -1.499926 -0.193400 -0.121948 11 6 0 -0.867513 -1.557401 0.270765 12 6 0 -1.361995 0.809633 1.042944 13 6 0 -2.968106 -0.399168 -0.485151 14 6 0 -0.773086 -2.484162 -0.937946 15 6 0 0.486259 -1.378424 0.890782 16 6 0 -3.928668 -0.756595 0.453174 17 6 0 -3.409647 -0.235994 -1.795242 18 6 0 2.649075 -0.943745 1.072463 19 6 0 -5.261914 -0.947314 0.151726 20 6 0 -4.738708 -0.418108 -2.151147 21 6 0 -3.256379 2.432426 1.429521 22 6 0 2.388542 -1.197917 2.391559 23 6 0 -5.642531 -0.770695 -1.166573 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940947 3.596728 -0.270652 26 6 0 5.117473 -0.564251 1.250488 27 6 0 4.009594 -0.218043 -0.859894 28 6 0 6.324765 -0.207248 0.682289 29 6 0 5.212670 0.139762 -1.438524 30 6 0 6.379287 0.147893 -0.669323 31 6 0 7.625284 0.515470 -1.260745 32 1 0 -1.527385 -1.994838 1.021254 33 1 0 -0.315911 1.101859 1.117508 34 1 0 -1.683411 0.381071 1.987331 35 1 0 -0.090136 -2.060906 -1.669894 36 1 0 -1.751071 -2.613722 -1.398579 37 1 0 -0.399907 -3.460464 -0.633875 38 1 0 -1.005496 1.237526 -1.313796 39 1 0 -2.679811 0.034289 -2.543602 40 1 0 -5.973247 -1.219394 0.915837 41 1 0 -5.075244 -0.290704 -3.168990 42 1 0 -3.627162 1.983700 2.335876 43 1 0 3.062510 -1.175415 3.230307 44 1 0 -3.059303 4.354085 -1.027067 45 1 0 5.093034 -0.845722 2.293858 46 1 0 3.100933 -0.226605 -1.443244 47 1 0 7.228198 -0.204288 1.274652 48 1 0 5.256809 0.414319 -2.482546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531213 4.239819 6.277935 0.000000 5 N 4.945561 3.359665 6.046259 2.975119 0.000000 6 N 2.557851 5.327952 8.662611 3.073734 4.835175 7 N 5.860546 4.481374 6.295263 2.843515 1.349886 8 N 7.010933 4.495431 5.886815 4.798699 2.184174 9 N 9.332348 12.796926 15.668540 9.447714 11.156181 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383656 3.809158 12 C 3.549336 2.879529 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953257 4.165819 6.368744 2.795160 4.992178 15 C 1.744967 4.153436 7.799988 2.981806 4.283212 16 C 5.204052 1.353378 3.579548 3.718635 3.279794 17 C 6.195075 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238437 9.915076 4.311584 5.640437 19 C 6.511871 2.334906 2.339247 4.849051 4.315468 20 C 7.345990 4.101543 2.349503 4.125909 4.593796 21 C 5.787725 3.382627 5.783005 4.211386 1.339997 22 C 1.711771 5.983403 10.096757 5.036591 5.778992 23 C 7.455128 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608427 11.058019 5.101998 6.627935 25 C 6.977631 4.985255 6.169042 4.057947 2.083026 26 C 4.699344 8.692034 12.360453 6.455519 7.727473 27 C 4.960114 8.029090 10.981497 4.832878 6.760292 28 C 6.069808 9.960455 13.451353 7.375507 8.767223 29 C 6.275435 9.385622 12.190978 6.000415 7.924874 30 C 6.751811 10.277091 13.379020 7.184305 8.859847 31 C 8.175440 11.663955 14.630042 8.410141 10.109609 32 H 2.791834 2.402989 6.047845 3.294280 4.037422 33 H 3.250114 3.869022 7.398555 2.521120 2.072698 34 H 3.180980 2.292463 6.432269 3.337995 2.055081 35 H 4.379213 4.993508 6.931480 2.496352 5.172692 36 H 4.822948 3.996992 5.440118 3.071900 5.113217 37 H 3.908808 4.693913 7.047904 3.822058 5.900636 38 H 5.136302 4.527641 6.317092 0.971578 2.520605 39 H 6.388348 4.477896 4.487694 2.325495 3.902920 40 H 6.928406 2.574599 2.601858 5.816535 4.980624 41 H 8.294219 5.180873 2.587425 4.749119 5.421273 42 H 5.646100 2.967078 5.842507 4.860725 2.124471 43 H 2.444569 6.785599 11.052643 6.066255 6.574374 44 H 7.932439 5.979884 6.581454 4.657537 3.120478 45 H 4.431105 8.664126 12.603965 6.942977 7.931533 46 H 4.882442 7.410315 10.056503 3.923934 6.133550 47 H 6.770412 10.815441 14.444071 8.406145 9.655003 48 H 7.094786 9.861903 12.302525 6.169311 8.262887 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006184 2.252428 0.000000 9 N 7.585507 10.854468 12.937232 0.000000 10 C 3.196765 2.956976 4.400788 10.315125 0.000000 11 C 2.477391 4.453806 5.823917 10.000648 1.553920 12 C 3.553926 2.418860 3.593681 10.379662 1.543397 13 C 4.630218 3.287089 4.147061 11.736172 1.526371 14 C 2.979530 5.374653 6.881584 10.003999 2.538059 15 C 1.293832 4.921072 6.448697 8.841482 2.524843 16 C 5.498286 4.074227 4.237973 12.852514 2.558660 17 C 5.430869 3.614865 4.528179 12.092964 2.539440 18 C 1.375147 6.044668 7.792477 6.845607 4.382219 19 C 6.820974 4.963670 4.701162 14.137756 3.846536 20 C 6.765931 4.582416 4.965896 13.439136 3.828558 21 C 6.060100 2.197218 1.319437 12.415049 3.519538 22 C 2.308266 6.444899 7.889259 7.756889 4.737822 23 C 7.342243 5.152160 5.027055 14.379158 4.311112 24 C 2.445946 6.802141 8.711609 5.379323 5.490854 25 C 6.489449 1.320549 1.351569 11.998597 4.057552 26 C 3.731688 7.951993 9.769122 4.820246 6.768389 27 C 2.814969 6.669882 8.763845 4.822621 5.558776 28 C 4.861301 8.836685 10.742499 3.501494 7.865925 29 C 4.196095 7.698652 9.833927 3.503585 6.848599 30 C 5.051786 8.727484 10.776693 2.586531 7.905574 31 C 6.444746 9.873966 11.947901 1.159155 9.223276 32 H 3.318411 4.921192 5.907133 10.901389 2.133739 33 H 2.985744 2.712145 4.198051 9.402903 2.148450 34 H 3.949846 3.294605 3.911755 10.982019 2.193796 35 H 2.718798 5.308816 7.079717 9.189179 2.805570 36 H 4.010096 5.448752 6.768456 10.944756 2.747875 37 H 3.225053 6.382737 7.832264 10.058264 3.485085 38 H 3.773022 2.024603 4.126102 9.661766 1.926788 39 H 5.186645 3.566818 4.905386 11.372569 2.703401 40 H 7.562742 5.763716 5.178323 14.988799 4.705344 41 H 7.497761 5.193962 5.610051 13.831176 4.698599 42 H 6.362287 3.221417 2.146823 12.977180 3.912262 43 H 3.347241 7.273914 8.612721 7.729489 5.746111 44 H 7.221930 2.096436 2.142938 12.241688 4.891883 45 H 4.092399 8.317083 9.970046 5.620681 7.051863 46 H 2.430335 5.958595 8.112919 5.641334 4.786944 47 H 5.825665 9.765947 11.604330 3.480340 8.839161 48 H 4.823142 7.873821 10.074268 3.484221 7.182982 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888422 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857124 4.479928 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377658 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868149 5.811502 20 C 4.706358 4.807470 2.431242 4.633206 6.121750 21 C 4.792506 2.524201 3.430306 5.995373 5.368441 22 C 3.902421 4.462683 6.132466 4.768220 2.429732 23 C 5.048331 5.069753 2.784765 5.167179 6.493390 24 C 4.915481 5.510344 6.982243 5.285709 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145426 6.626774 8.271413 6.570692 4.715974 27 C 5.182513 5.790585 6.990103 5.292959 4.101858 28 C 7.329469 7.762112 9.367880 7.628170 5.958462 29 C 6.539927 7.059222 8.253753 6.554756 5.483567 30 C 7.503858 7.955953 9.365198 7.626028 6.284213 31 C 8.875242 9.282494 10.661051 8.923823 7.692956 32 H 1.090878 2.809427 2.625089 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158539 2.616616 34 H 2.714767 1.085744 2.893506 4.194699 3.000951 35 H 2.150346 4.149350 3.528129 1.086882 2.712024 36 H 2.164070 4.222769 2.686964 1.088772 3.431149 37 H 2.158397 4.687330 3.998662 1.088525 2.728509 38 H 3.215819 2.421654 2.686495 3.747831 3.732116 39 H 3.706557 3.898860 2.123256 3.543491 4.880036 40 H 5.157411 5.039519 3.415613 5.663730 6.461512 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751081 6.231008 5.505670 43 H 4.934560 5.319889 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784913 7.210850 7.007910 45 H 6.334628 6.780294 8.538400 6.894955 4.845077 46 H 4.522987 5.212739 6.146621 4.512196 3.689293 47 H 8.269174 8.652926 10.348889 8.608947 6.854173 48 H 6.998266 7.509589 8.502974 6.866340 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402217 4.188443 6.811784 4.132503 4.810825 22 C 6.622632 7.216203 1.368392 7.975533 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874282 7.707615 1.466548 9.219143 9.076527 25 C 4.522271 4.151363 7.325858 5.119923 4.784049 26 C 9.083247 9.060684 2.503737 10.444410 10.427694 27 C 8.064130 7.477990 2.472177 9.355003 8.845347 28 C 10.270694 10.044787 3.768999 11.622406 11.422489 29 C 9.377955 8.637869 3.748474 10.650236 9.992446 30 C 10.408267 9.860947 4.259104 11.721397 11.230582 31 C 11.749446 11.073395 5.686460 13.046635 12.431118 32 H 2.760819 3.816947 4.306999 3.974933 4.781506 33 H 4.116698 4.454790 3.602453 5.440109 5.705746 34 H 2.947728 4.203393 4.621964 4.235533 5.205817 35 H 4.576349 3.790140 4.033838 5.595147 4.953747 36 H 3.408789 2.926056 5.315652 4.184062 3.783260 37 H 4.576542 4.561196 4.306014 5.529214 5.512099 38 H 3.955204 2.860593 4.879351 5.003837 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338366 4.694730 7.039694 4.004219 5.209376 43 H 7.534219 8.247877 2.209274 8.878386 9.507501 44 H 5.391285 4.667082 8.066016 5.860535 5.182449 45 H 9.207995 9.454527 2.733926 10.574687 10.798337 46 H 7.300177 6.520095 2.654665 8.544037 7.873867 47 H 11.200694 11.071991 4.642849 12.562482 12.449445 48 H 9.714036 8.717956 4.613318 10.928723 10.035593 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763761 8.794371 0.000000 24 C 7.858187 2.533826 9.730165 0.000000 25 C 2.084631 7.647185 5.213024 8.084675 0.000000 26 C 8.895703 3.025003 11.030072 1.398391 9.195964 27 C 8.066026 3.762966 9.672797 1.398286 7.950453 28 C 9.966170 4.404188 12.122373 2.416914 10.061399 29 C 9.230751 4.943138 10.896709 2.417045 8.932861 30 C 10.122761 5.206366 12.067110 2.792794 9.945861 31 C 11.372020 6.610483 13.330341 4.220170 11.050777 32 H 4.770405 4.224607 4.818665 5.677303 5.910396 33 H 3.242547 3.771769 6.090678 4.619512 3.878424 34 H 2.644511 4.386046 5.191176 5.900053 4.125571 35 H 6.310428 4.835700 5.722505 4.811636 6.487975 36 H 5.977266 5.788441 4.312080 6.337269 6.423217 37 H 6.866090 4.695510 5.916395 5.335346 7.509512 38 H 3.744336 5.583953 5.055365 5.570190 3.224897 39 H 4.676452 7.180693 3.364805 7.310546 4.233848 40 H 4.580506 8.491039 2.155722 9.946747 5.813573 41 H 5.645354 9.351516 2.135856 9.737066 5.297898 42 H 1.077179 6.805474 4.890353 8.200887 3.141137 43 H 7.495846 1.076215 9.760845 2.939876 8.430395 44 H 3.125130 8.496514 5.740722 8.695957 1.076922 45 H 9.011439 2.729078 11.279742 2.155586 9.531890 46 H 7.465832 4.019535 8.764744 2.137951 7.245493 47 H 10.812150 5.065279 13.112439 3.397099 10.965728 48 H 9.583914 5.880745 11.042267 3.397311 9.067713 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111781 8.060188 7.485677 8.364497 33 H 5.684652 4.935814 6.782459 6.166371 6.994890 34 H 6.905693 6.393429 8.135117 7.703936 8.492306 35 H 6.155307 4.567279 7.079531 5.745974 6.908934 36 H 7.641648 6.262166 8.679876 7.488455 8.617485 37 H 6.510020 5.477963 7.585309 6.716405 7.679776 38 H 6.878423 5.241740 7.733333 6.315554 7.492507 39 H 8.692009 6.902658 9.568025 7.970168 9.251653 40 H 11.115093 10.188869 12.341802 11.511518 12.528659 41 H 11.112970 9.373979 12.033267 10.441311 11.732305 42 H 9.172718 8.566251 10.323538 9.787176 10.608035 43 H 2.918232 4.306191 4.251123 5.305738 5.287652 44 H 9.810044 8.420310 10.573003 9.292758 10.339585 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310386 3.326629 0.000000 34 H 9.860013 2.569550 1.773748 0.000000 35 H 8.144497 3.051610 4.221808 4.677292 0.000000 36 H 9.885691 2.507717 4.711254 4.520812 1.771418 37 H 8.978013 2.481677 4.887656 4.824468 1.768631 38 H 8.661093 4.021567 2.530844 3.477143 3.441560 39 H 10.395780 4.260708 4.486809 4.652142 3.443780 40 H 13.880465 4.514212 6.118361 4.702370 6.481137 41 H 12.868361 5.748871 6.554735 6.208338 5.498382 42 H 11.904156 4.686795 3.636818 2.543240 6.701908 43 H 6.621749 5.159313 4.589513 5.146980 5.893661 44 H 11.355614 6.844794 4.764701 5.173443 7.097977 45 H 4.571688 6.838856 5.868012 6.893416 6.637263 46 H 4.588434 5.533691 4.471811 5.918451 3.687676 47 H 2.665327 8.940387 7.657956 8.959204 8.104036 48 H 2.666965 8.006619 6.669956 8.255154 5.947854 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923669 4.785408 0.000000 39 H 3.030775 4.588934 2.400736 0.000000 40 H 5.012728 6.203718 5.973799 4.938234 0.000000 41 H 4.425030 6.191362 4.726530 2.496964 4.284237 42 H 6.213063 6.990959 4.555219 5.339193 4.216685 43 H 6.831243 5.669364 6.558951 8.232598 9.327573 44 H 7.099283 8.264028 3.743431 4.593966 6.582523 45 H 7.975067 6.751363 7.385605 9.197421 11.158009 46 H 5.407612 4.834129 4.361559 5.890319 9.428237 47 H 9.673615 8.510767 8.750578 10.620953 13.245276 48 H 7.710668 7.101406 6.423403 7.945948 11.846189 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.390225 7.451961 0.000000 44 H 5.497810 4.153381 9.283168 0.000000 45 H 11.556151 9.167836 2.260236 10.223852 0.000000 46 H 8.356565 8.027108 4.769046 7.687941 4.279918 47 H 13.081595 11.124402 4.703258 11.485180 2.451355 48 H 10.378805 10.227663 6.322887 9.316539 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473963948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075644637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003494 -0.000002078 2 9 0.000000183 -0.000003782 -0.000001455 3 9 0.000000372 -0.000000412 -0.000001592 4 8 -0.000000096 0.000001438 0.000000533 5 7 -0.000000938 -0.000001964 0.000003023 6 7 0.000000324 0.000000217 -0.000001287 7 7 -0.000000946 -0.000000359 0.000003934 8 7 -0.000001290 -0.000002576 0.000004968 9 7 -0.000000227 0.000005684 0.000001774 10 6 0.000000041 -0.000000378 -0.000000237 11 6 0.000000502 -0.000000717 -0.000002102 12 6 -0.000000420 -0.000001967 0.000001219 13 6 0.000000091 -0.000000434 -0.000000457 14 6 0.000000914 0.000001043 -0.000003433 15 6 0.000000443 -0.000001090 -0.000001801 16 6 0.000000215 -0.000002115 -0.000001106 17 6 0.000000184 0.000001328 -0.000000358 18 6 0.000000219 -0.000000581 -0.000001023 19 6 0.000000360 -0.000002131 -0.000001492 20 6 0.000000186 0.000001342 -0.000000746 21 6 -0.000000934 -0.000003202 0.000003382 22 6 0.000000248 -0.000002552 -0.000001436 23 6 0.000000301 -0.000000420 -0.000001146 24 6 0.000000098 0.000000737 -0.000000470 25 6 -0.000001487 -0.000000591 0.000005179 26 6 0.000000238 0.000000090 -0.000000355 27 6 0.000000153 0.000002751 -0.000000050 28 6 0.000000039 0.000001398 -0.000000029 29 6 0.000000172 0.000003994 0.000000736 30 6 -0.000000014 0.000003312 0.000000684 31 6 -0.000000440 0.000004524 0.000001427 32 1 0.000000653 -0.000002017 -0.000002805 33 1 -0.000000490 -0.000001716 0.000001717 34 1 -0.000000288 -0.000003468 0.000000617 35 1 0.000000820 0.000002370 -0.000002819 36 1 0.000000991 0.000001363 -0.000003687 37 1 0.000001266 0.000000761 -0.000004829 38 1 -0.000000416 0.000001527 0.000001866 39 1 0.000000109 0.000002663 0.000000028 40 1 0.000000376 -0.000003499 -0.000001928 41 1 0.000000233 0.000002676 -0.000000553 42 1 -0.000000862 -0.000004657 0.000002765 43 1 0.000000227 -0.000003508 -0.000001354 44 1 -0.000001579 0.000000345 0.000006222 45 1 0.000000135 -0.000001437 -0.000000767 46 1 0.000000095 0.000003210 -0.000000002 47 1 -0.000000086 0.000000808 0.000000243 48 1 -0.000000092 0.000005484 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000039 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 4.37D-11 DEPred=-3.17D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.84194017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96349 0.00000 0.00000 0.00001 0.00001 1.96350 D14 -2.24632 0.00000 0.00000 0.00001 0.00001 -2.24631 D15 -0.17690 0.00000 0.00000 0.00001 0.00001 -0.17689 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13659 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81954 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89617 0.00000 0.00000 0.00001 0.00001 -0.89616 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89691 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94896 D52 -0.93015 0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00002 0.00002 1.85363 D64 -1.27816 0.00000 0.00000 0.00002 0.00002 -1.27815 D65 -2.27087 0.00000 0.00000 0.00002 0.00002 -2.27085 D66 0.88054 0.00000 0.00000 0.00002 0.00002 0.88056 D67 -0.17793 0.00000 0.00000 0.00002 0.00002 -0.17792 D68 2.97348 0.00000 0.00000 0.00002 0.00002 2.97349 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03714 0.00000 0.00000 0.00002 0.00002 -3.03712 D90 0.10465 0.00000 0.00000 0.00002 0.00002 0.10468 D91 0.11002 0.00000 0.00000 0.00003 0.00003 0.11005 D92 -3.03137 0.00000 0.00000 0.00003 0.00003 -3.03135 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12953 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.353158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735922 -1.589788 2.604813 2 9 0 -3.553200 -0.922531 1.742801 3 9 0 -6.929486 -0.949120 -1.488768 4 8 0 -0.781924 0.296129 -1.225525 5 7 0 -2.162922 1.985913 0.796558 6 7 0 1.557639 -1.052129 0.242969 7 7 0 -1.952290 2.722376 -0.314949 8 7 0 -3.769945 3.465112 0.788638 9 7 0 8.637527 0.813807 -1.740307 10 6 0 -1.499923 -0.193410 -0.121958 11 6 0 -0.867517 -1.557412 0.270763 12 6 0 -1.361978 0.809631 1.042925 13 6 0 -2.968106 -0.399171 -0.485152 14 6 0 -0.773093 -2.484181 -0.937943 15 6 0 0.486255 -1.378438 0.890781 16 6 0 -3.928667 -0.756580 0.453183 17 6 0 -3.409652 -0.236011 -1.795242 18 6 0 2.649070 -0.943758 1.072464 19 6 0 -5.261915 -0.947294 0.151743 20 6 0 -4.738717 -0.418121 -2.151140 21 6 0 -3.256344 2.432443 1.429513 22 6 0 2.388538 -1.197943 2.391559 23 6 0 -5.642537 -0.770688 -1.166556 24 6 0 3.943379 -0.573158 0.490930 25 6 0 -2.940929 3.596723 -0.270678 26 6 0 5.117471 -0.564284 1.250486 27 6 0 4.009580 -0.218000 -0.859878 28 6 0 6.324760 -0.207267 0.682291 29 6 0 5.212653 0.139819 -1.438503 30 6 0 6.379275 0.147920 -0.669310 31 6 0 7.625269 0.515512 -1.260728 32 1 0 -1.527393 -1.994841 1.021253 33 1 0 -0.315892 1.101851 1.117478 34 1 0 -1.683388 0.381077 1.987318 35 1 0 -0.090139 -2.060932 -1.669891 36 1 0 -1.751079 -2.613736 -1.398578 37 1 0 -0.399922 -3.460483 -0.633866 38 1 0 -1.005496 1.237501 -1.313824 39 1 0 -2.679818 0.034257 -2.543609 40 1 0 -5.973247 -1.219358 0.915861 41 1 0 -5.075256 -0.290728 -3.168983 42 1 0 -3.627116 1.983730 2.335879 43 1 0 3.062506 -1.175446 3.230307 44 1 0 -3.059291 4.354072 -1.027100 45 1 0 5.093038 -0.845792 2.293845 46 1 0 3.100915 -0.226539 -1.443222 47 1 0 7.228198 -0.204330 1.274648 48 1 0 5.256787 0.414411 -2.482517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713572 4.673655 0.000000 4 O 4.531227 4.239819 6.277935 0.000000 5 N 4.945575 3.359656 6.046260 2.975121 0.000000 6 N 2.557852 5.327942 8.662610 3.073732 4.835156 7 N 5.860567 4.481360 6.295253 2.843515 1.349886 8 N 7.010944 4.495422 5.886826 4.798706 2.184174 9 N 9.332347 12.796903 15.668537 9.447700 11.156129 10 C 3.792645 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127757 6.341406 2.383656 3.809158 12 C 3.549350 2.879526 6.363948 2.397084 1.444246 13 C 4.968427 2.362205 4.123375 2.410599 2.824841 14 C 3.953250 4.165829 6.368751 2.795157 4.992179 15 C 1.744967 4.153431 7.799986 2.981811 4.283208 16 C 5.204050 1.353377 3.579548 3.718635 3.279791 17 C 6.195077 3.606891 3.604398 2.740932 3.634379 18 C 2.534873 6.238426 9.915073 4.311588 5.640422 19 C 6.511866 2.334906 2.339247 4.849051 4.315465 20 C 7.345989 4.101543 2.349503 4.125909 4.593802 21 C 5.787733 3.382621 5.783019 4.211392 1.339997 22 C 1.711771 5.983393 10.096753 5.036603 5.778993 23 C 7.455125 3.585072 1.338617 4.976659 4.853904 24 C 3.973641 7.608412 11.058017 5.101996 6.627908 25 C 6.977648 4.985241 6.169037 4.057951 2.083026 26 C 4.699345 8.692023 12.360453 6.455525 7.727463 27 C 4.960113 8.029069 10.981493 4.832860 6.760236 28 C 6.069808 9.960441 13.451353 7.375508 8.767203 29 C 6.275434 9.385599 12.190974 6.000395 7.924814 30 C 6.751810 10.277071 13.379018 7.184295 8.859803 31 C 8.175439 11.663933 14.630039 8.410128 10.109560 32 H 2.791832 2.402992 6.047838 3.294280 4.037423 33 H 3.250137 3.869020 7.398556 2.521118 2.072698 34 H 3.180986 2.292461 6.432273 3.337995 2.055081 35 H 4.379207 4.993517 6.931493 2.496350 5.172693 36 H 4.822943 3.997008 5.440127 3.071892 5.113218 37 H 3.908795 4.693922 7.047908 3.822056 5.900636 38 H 5.136323 4.527637 6.317086 0.971578 2.520609 39 H 6.388353 4.477896 4.487694 2.325495 3.902929 40 H 6.928399 2.574599 2.601857 5.816534 4.980619 41 H 8.294218 5.180873 2.587425 4.749119 5.421281 42 H 5.646100 2.967079 5.842532 4.860732 2.124471 43 H 2.444569 6.785589 11.052638 6.066268 6.574376 44 H 7.932459 5.979869 6.581443 4.657540 3.120478 45 H 4.431105 8.664120 12.603965 6.942991 7.931543 46 H 4.882441 7.410289 10.056497 3.923902 6.133477 47 H 6.770413 10.815430 14.444071 8.406151 9.654992 48 H 7.094784 9.861876 12.302520 6.169282 8.262811 6 7 8 9 10 6 N 0.000000 7 N 5.184377 0.000000 8 N 7.006167 2.252427 0.000000 9 N 7.585506 10.854423 12.937168 0.000000 10 C 3.196758 2.956973 4.400792 10.315107 0.000000 11 C 2.477391 4.453804 5.823919 10.000647 1.553920 12 C 3.553906 2.418860 3.593682 10.379619 1.543397 13 C 4.630214 3.287082 4.147068 11.736159 1.526371 14 C 2.979536 5.374649 6.881590 10.004013 2.538059 15 C 1.293832 4.921073 6.448694 8.841481 2.524844 16 C 5.498281 4.074215 4.237972 12.852499 2.558660 17 C 5.430868 3.614862 4.528196 12.092958 2.539440 18 C 1.375147 6.044664 7.792461 6.845607 4.382215 19 C 6.820970 4.963657 4.701163 14.137744 3.846535 20 C 6.765931 4.582411 4.965915 13.439134 3.828558 21 C 6.060079 2.197217 1.319437 12.414986 3.519542 22 C 2.308266 6.444911 7.889255 7.756888 4.737825 23 C 7.342241 5.152150 5.027066 14.379153 4.311112 24 C 2.445946 6.802125 8.711580 5.379323 5.490845 25 C 6.489436 1.320550 1.351569 11.998545 4.057552 26 C 3.731687 7.951996 9.769110 4.820245 6.768387 27 C 2.814970 6.669832 8.763785 4.822621 5.558755 28 C 4.861300 8.836677 10.742474 3.501494 7.865919 29 C 4.196095 7.698596 9.833859 3.503585 6.848577 30 C 5.051786 8.727449 10.776643 2.586531 7.905559 31 C 6.444745 9.873925 11.947843 1.159155 9.223259 32 H 3.318412 4.921189 5.907134 10.901390 2.133738 33 H 2.985719 2.712148 4.198050 9.402851 2.148449 34 H 3.949822 3.294604 3.911754 10.981973 2.193796 35 H 2.718803 5.308814 7.079724 9.189191 2.805571 36 H 4.010100 5.448745 6.768466 10.944768 2.747875 37 H 3.225066 6.382734 7.832269 10.058292 3.485085 38 H 3.773019 2.024604 4.126109 9.661743 1.926788 39 H 5.186646 3.566820 4.905407 11.372567 2.703401 40 H 7.562737 5.763701 5.178319 14.988785 4.705344 41 H 7.497763 5.193960 5.610074 13.831179 4.698599 42 H 6.362264 3.221417 2.146823 12.977113 3.912269 43 H 3.347241 7.273929 8.612718 7.729487 5.746115 44 H 7.221921 2.096436 2.142938 12.241638 4.891882 45 H 4.092397 8.317108 9.970055 5.620680 7.051868 46 H 2.430337 5.958522 8.112842 5.641334 4.786914 47 H 5.825664 9.765951 11.604316 3.480339 8.839159 48 H 4.823143 7.873744 10.074181 3.484221 7.182953 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888422 3.061105 0.000000 15 C 1.499717 2.868233 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389564 3.857133 4.479925 17 C 3.532269 3.652606 1.392092 3.569407 4.868054 18 C 3.658645 4.377642 5.854520 4.257445 2.213532 19 C 4.438146 4.369268 2.442874 4.868158 5.811499 20 C 4.706355 4.807473 2.431242 4.633208 6.121749 21 C 4.792508 2.524201 3.430315 5.995379 5.368435 22 C 3.902421 4.462682 6.132466 4.768218 2.429731 23 C 5.048330 5.069754 2.784765 5.167185 6.493388 24 C 4.915481 5.510319 6.982237 5.285716 3.572123 25 C 5.581873 3.462156 4.001739 6.490158 6.151976 26 C 6.145425 6.626763 8.271412 6.570691 4.715973 27 C 5.182514 5.790537 6.990089 5.292979 4.101858 28 C 7.329468 7.762092 9.367877 7.628173 5.958461 29 C 6.539927 7.059171 8.253739 6.554776 5.483567 30 C 7.503858 7.955916 9.365188 7.626040 6.284213 31 C 8.875241 9.282453 10.661039 8.923835 7.692955 32 H 1.090879 2.809430 2.625085 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158535 2.616613 34 H 2.714765 1.085744 2.893509 4.194698 3.000940 35 H 2.150346 4.149347 3.528137 1.086882 2.712023 36 H 2.164070 4.222769 2.686969 1.088772 3.431149 37 H 2.158397 4.687329 3.998664 1.088525 2.728509 38 H 3.215819 2.421657 2.686491 3.747828 3.732123 39 H 3.706553 3.898864 2.123256 3.543486 4.880037 40 H 5.157413 5.039519 3.415613 5.663741 6.461509 41 H 5.580448 5.721835 3.413911 5.319528 6.971025 42 H 4.941637 2.860260 3.751097 6.231018 5.505661 43 H 4.934560 5.319890 7.125694 5.813684 3.485923 44 H 6.436922 4.441727 4.784908 7.210850 7.007913 45 H 6.334626 6.780299 8.538404 6.894945 4.845075 46 H 4.522988 5.212675 6.146602 4.512226 3.689293 47 H 8.269173 8.652915 10.348887 8.608945 6.854173 48 H 6.998267 7.509526 8.502955 6.866367 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609475 6.740382 0.000000 19 C 1.380141 2.779848 7.964385 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402221 4.188460 6.811764 4.132509 4.810844 22 C 6.622626 7.216205 1.368392 7.975527 8.487755 23 C 2.358199 2.380525 8.590338 1.383466 1.382244 24 C 7.874273 7.707614 1.466548 9.219136 9.076528 25 C 4.522262 4.151368 7.325851 5.119913 4.784052 26 C 9.083242 9.060687 2.503737 10.444405 10.427697 27 C 8.064115 7.477983 2.472177 9.354992 8.845343 28 C 10.270686 10.044788 3.768999 11.622399 11.422492 29 C 9.377938 8.637861 3.748474 10.650224 9.992442 30 C 10.408254 9.860944 4.259104 11.721387 11.230581 31 C 11.749432 11.073391 5.686459 13.046624 12.431116 32 H 2.760816 3.816939 4.306999 3.974928 4.781498 33 H 4.116698 4.454792 3.602435 5.440109 5.705748 34 H 2.947730 4.203397 4.621941 4.235535 5.205822 35 H 4.576360 3.790147 4.033839 5.595160 4.953756 36 H 3.408802 2.926052 5.315654 4.184077 3.783260 37 H 4.576549 4.561193 4.306021 5.529221 5.512098 38 H 3.955199 2.860589 4.879356 5.003831 4.168827 39 H 3.341528 1.079702 6.513797 3.859481 2.144235 40 H 2.146752 3.858636 8.628141 1.078836 3.401843 41 H 3.827763 2.159721 8.836376 3.390154 1.079580 42 H 3.338380 4.694753 7.039667 4.004237 5.209403 43 H 7.534213 8.247879 2.209274 8.878378 9.507502 44 H 5.391272 4.667083 8.066013 5.860521 5.182448 45 H 9.207994 9.454533 2.733926 10.574685 10.798342 46 H 7.300158 6.520083 2.654664 8.544023 7.873860 47 H 11.200688 11.071995 4.642849 12.562477 12.449449 48 H 9.714016 8.717945 4.613318 10.928708 10.035588 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763775 8.794367 0.000000 24 C 7.858154 2.533826 9.730163 0.000000 25 C 2.084631 7.647192 5.213019 8.084656 0.000000 26 C 8.895684 3.025004 11.030071 1.398391 9.195963 27 C 8.065966 3.762965 9.672790 1.398286 7.950399 28 C 9.966141 4.404189 12.122371 2.416914 10.061386 29 C 9.230685 4.943137 10.896702 2.417045 8.932799 30 C 10.122709 5.206365 12.067106 2.792794 9.945821 31 C 11.371962 6.610482 13.330336 4.220169 11.050729 32 H 4.770407 4.224607 4.818658 5.677303 5.910394 33 H 3.242545 3.771773 6.090679 4.619481 3.878426 34 H 2.644510 4.386035 5.191180 5.900021 4.125571 35 H 6.310434 4.835697 5.722516 4.811641 6.487979 36 H 5.977277 5.788439 4.312089 6.337274 6.423217 37 H 6.866094 4.695507 5.916398 5.335361 7.509513 38 H 3.744343 5.583970 5.055360 5.570187 3.224901 39 H 4.676471 7.180699 3.364805 7.310549 4.233859 40 H 4.580508 8.491030 2.155721 9.946739 5.813559 41 H 5.645376 9.351518 2.135856 9.737069 5.297905 42 H 1.077179 6.805456 4.890378 8.200848 3.141137 43 H 7.495838 1.076215 9.760841 2.939876 8.430405 44 H 3.125130 8.496525 5.740712 8.695942 1.076922 45 H 9.011441 2.729080 11.279743 2.155585 9.531912 46 H 7.465757 4.019533 8.764736 2.137951 7.245418 47 H 10.812131 5.065280 13.112439 3.397099 10.965728 48 H 9.583832 5.880744 11.042259 3.397311 9.067629 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711055 2.447254 2.448156 1.427376 32 H 6.800975 6.111783 8.060188 7.485679 8.364498 33 H 5.684640 4.935752 6.782436 6.166308 6.994844 34 H 6.905673 6.393380 8.135090 7.703885 8.492265 35 H 6.155304 4.567298 7.079532 5.745994 6.908944 36 H 7.641647 6.262183 8.679878 7.488472 8.617495 37 H 6.510021 5.478000 7.585317 6.716443 7.679800 38 H 6.878433 5.241711 7.733336 6.315523 7.492491 39 H 8.692015 6.902654 9.568030 7.970163 9.251653 40 H 11.115086 10.188856 12.341793 11.511505 12.528647 41 H 11.112976 9.373980 12.033273 10.441312 11.732308 42 H 9.172691 8.566189 10.323500 9.787108 10.607978 43 H 2.918234 4.306189 4.251124 5.305736 5.287651 44 H 9.810050 8.420258 10.572997 9.292698 10.339548 45 H 1.080945 3.393225 2.126491 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310337 3.326634 0.000000 34 H 9.859969 2.569553 1.773748 0.000000 35 H 8.144508 3.051610 4.221799 4.677289 0.000000 36 H 9.885701 2.507718 4.711251 4.520816 1.771418 37 H 8.978039 2.481676 4.887653 4.824466 1.768631 38 H 8.661074 4.021567 2.530847 3.477145 3.441559 39 H 10.395779 4.260700 4.486811 4.652145 3.443782 40 H 13.880452 4.514210 6.118360 4.702372 6.481151 41 H 12.868365 5.748861 6.554737 6.208343 5.498390 42 H 11.904092 4.686801 3.636814 2.543239 6.701917 43 H 6.621747 5.159313 4.589520 5.146970 5.893658 44 H 11.355570 6.844791 4.764704 5.173443 7.097980 45 H 4.571688 6.838853 5.868021 6.893412 6.637251 46 H 4.588434 5.533693 4.471730 5.918391 3.687709 47 H 2.665327 8.940387 7.657944 8.959184 8.104032 48 H 2.666964 8.006622 6.669879 8.255094 5.947882 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923660 4.785407 0.000000 39 H 3.030762 4.588927 2.400734 0.000000 40 H 5.012746 6.203728 5.973793 4.938234 0.000000 41 H 4.425026 6.191358 4.726526 2.496964 4.284237 42 H 6.213081 6.990967 4.555226 5.339216 4.216700 43 H 6.831241 5.669359 6.558970 8.232605 9.327563 44 H 7.099279 8.264027 3.743434 4.593975 6.582504 45 H 7.975058 6.751349 7.385628 9.197431 11.158004 46 H 5.407637 4.834181 4.361510 5.890309 9.428222 47 H 9.673612 8.510768 8.750587 10.620960 13.245269 48 H 7.710692 7.101455 6.423356 7.945939 11.846174 41 42 43 44 45 41 H 0.000000 42 H 6.129745 0.000000 43 H 10.390227 7.451942 0.000000 44 H 5.497813 4.153381 9.283183 0.000000 45 H 11.556158 9.167826 2.260241 10.223881 0.000000 46 H 8.356563 8.027035 4.769043 7.687867 4.279918 47 H 13.081602 11.124372 4.703260 11.485187 2.451356 48 H 10.378804 10.227582 6.322884 9.316455 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892379 0.0624090 0.0604971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2481299172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2082979881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2052. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1643 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3372 3103. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003451 -0.000002016 2 9 0.000000222 -0.000003825 -0.000001241 3 9 0.000000271 -0.000000422 -0.000001644 4 8 -0.000000169 0.000001518 0.000000548 5 7 -0.000000985 -0.000001910 0.000002750 6 7 0.000000202 0.000000190 -0.000001204 7 7 -0.000001047 -0.000000239 0.000004031 8 7 -0.000001687 -0.000002534 0.000004862 9 7 -0.000000317 0.000005619 0.000001820 10 6 0.000000039 -0.000000370 -0.000000053 11 6 0.000000526 -0.000000726 -0.000002136 12 6 -0.000000382 -0.000002059 0.000001186 13 6 0.000000111 -0.000000446 -0.000000528 14 6 0.000000928 0.000001119 -0.000003414 15 6 0.000000456 -0.000001047 -0.000001974 16 6 0.000000287 -0.000002011 -0.000001395 17 6 0.000000157 0.000001353 -0.000000322 18 6 0.000000421 -0.000000521 -0.000001062 19 6 0.000000102 -0.000002177 -0.000001641 20 6 0.000000213 0.000001353 -0.000000733 21 6 -0.000000745 -0.000003296 0.000003530 22 6 0.000000199 -0.000002562 -0.000001431 23 6 0.000000538 -0.000000426 -0.000000951 24 6 0.000000103 0.000000739 -0.000000531 25 6 -0.000000984 -0.000000732 0.000005120 26 6 -0.000000022 0.000000097 -0.000000389 27 6 0.000000002 0.000002619 0.000000243 28 6 -0.000000038 0.000001303 0.000000371 29 6 -0.000000186 0.000003957 0.000000506 30 6 -0.000000122 0.000003265 0.000000780 31 6 0.000000246 0.000004756 0.000001074 32 1 0.000000696 -0.000002045 -0.000002790 33 1 -0.000000537 -0.000001731 0.000001713 34 1 -0.000000265 -0.000003415 0.000000603 35 1 0.000000783 0.000002331 -0.000002790 36 1 0.000000988 0.000001349 -0.000003711 37 1 0.000001263 0.000000746 -0.000004841 38 1 -0.000000366 0.000001511 0.000001892 39 1 0.000000062 0.000002668 0.000000045 40 1 0.000000413 -0.000003518 -0.000001903 41 1 0.000000236 0.000002688 -0.000000535 42 1 -0.000000944 -0.000004720 0.000002839 43 1 0.000000214 -0.000003516 -0.000001372 44 1 -0.000001634 0.000000380 0.000006249 45 1 0.000000168 -0.000001389 -0.000000776 46 1 0.000000149 0.000003201 -0.000000026 47 1 0.000000016 0.000000839 0.000000276 48 1 -0.000000040 0.000005486 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000060 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -6.41D-11 DEPred=-8.35D-12 R= 7.68D+00 Trust test= 7.68D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.59258874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13520 D5 -2.87251 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96350 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17689 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13659 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00002 -0.00002 -0.90842 D31 1.24180 -0.00000 0.00000 -0.00002 -0.00002 1.24178 D32 -2.99092 -0.00000 0.00000 -0.00002 -0.00002 -2.99094 D33 -2.96974 -0.00000 0.00000 -0.00002 -0.00002 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00002 -0.00002 -0.81955 D35 1.23093 -0.00000 0.00000 -0.00002 -0.00002 1.23091 D36 1.18635 -0.00000 0.00000 -0.00002 -0.00002 1.18634 D37 -2.94663 -0.00000 0.00000 -0.00002 -0.00002 -2.94664 D38 -0.89616 -0.00000 0.00000 -0.00002 -0.00002 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89691 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00001 -0.00001 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00001 -0.00001 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00001 -0.00001 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94896 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 0.00000 -0.00003 -0.00003 1.85360 D64 -1.27815 -0.00000 0.00000 -0.00003 -0.00003 -1.27818 D65 -2.27085 -0.00000 0.00000 -0.00003 -0.00003 -2.27089 D66 0.88056 -0.00000 0.00000 -0.00004 -0.00004 0.88052 D67 -0.17792 -0.00000 0.00000 -0.00003 -0.00003 -0.17795 D68 2.97349 -0.00000 0.00000 -0.00004 -0.00004 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 0.00000 -0.00005 -0.00005 -3.03717 D90 0.10468 -0.00000 0.00000 -0.00005 -0.00005 0.10462 D91 0.11005 -0.00000 0.00000 -0.00006 -0.00006 0.10999 D92 -3.03135 -0.00000 0.00000 -0.00006 -0.00006 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.833455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589725 2.604820 2 9 0 -3.553215 -0.922589 1.742784 3 9 0 -6.929468 -0.949146 -1.488820 4 8 0 -0.781924 0.296178 -1.225486 5 7 0 -2.162968 1.985911 0.796599 6 7 0 1.557650 -1.052115 0.242967 7 7 0 -1.952308 2.722406 -0.314882 8 7 0 -3.770017 3.465082 0.788657 9 7 0 8.637562 0.813691 -1.740351 10 6 0 -1.499930 -0.193389 -0.121936 11 6 0 -0.867508 -1.557389 0.270768 12 6 0 -1.362014 0.809635 1.042964 13 6 0 -2.968106 -0.399164 -0.485150 14 6 0 -0.773078 -2.484142 -0.937950 15 6 0 0.486264 -1.378407 0.890783 16 6 0 -3.928670 -0.756612 0.453165 17 6 0 -3.409642 -0.235974 -1.795240 18 6 0 2.649081 -0.943731 1.072461 19 6 0 -5.261913 -0.947339 0.151708 20 6 0 -4.738701 -0.418093 -2.151155 21 6 0 -3.256419 2.432407 1.429527 22 6 0 2.388546 -1.197889 2.391560 23 6 0 -5.642524 -0.770703 -1.166590 24 6 0 3.943394 -0.573155 0.490920 25 6 0 -2.940963 3.596735 -0.270624 26 6 0 5.117476 -0.564215 1.250491 27 6 0 4.009611 -0.218091 -0.859912 28 6 0 6.324769 -0.207227 0.682288 29 6 0 5.212689 0.139698 -1.438546 30 6 0 6.379300 0.147863 -0.669337 31 6 0 7.625301 0.515424 -1.260765 32 1 0 -1.527376 -1.994835 1.021255 33 1 0 -0.315933 1.101868 1.117539 34 1 0 -1.683436 0.381065 1.987345 35 1 0 -0.090134 -2.060876 -1.669897 36 1 0 -1.751063 -2.613706 -1.398580 37 1 0 -0.399891 -3.460442 -0.633886 38 1 0 -1.005494 1.237553 -1.313765 39 1 0 -2.679805 0.034326 -2.543593 40 1 0 -5.973247 -1.219435 0.915812 41 1 0 -5.075233 -0.290677 -3.168997 42 1 0 -3.627217 1.983664 2.335867 43 1 0 3.062514 -1.175384 3.230308 44 1 0 -3.059312 4.354101 -1.027031 45 1 0 5.093031 -0.845643 2.293872 46 1 0 3.100955 -0.226678 -1.443269 47 1 0 7.228198 -0.204240 1.274658 48 1 0 5.256835 0.414217 -2.482579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425487 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945547 3.359676 6.046257 2.975115 0.000000 6 N 2.557851 5.327961 8.662613 3.073736 4.835195 7 N 5.860524 4.481392 6.295279 2.843516 1.349886 8 N 7.010925 4.495444 5.886802 4.798690 2.184174 9 N 9.332349 12.796951 15.668545 9.447731 11.156239 10 C 3.792627 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549322 2.879533 6.363944 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953265 4.165807 6.368737 2.795163 4.992177 15 C 1.744968 4.153441 7.799991 2.981800 4.283216 16 C 5.204054 1.353378 3.579548 3.718635 3.279800 17 C 6.195073 3.606891 3.604398 2.740931 3.634364 18 C 2.534874 6.238450 9.915079 4.311581 5.640454 19 C 6.511876 2.334905 2.339247 4.849052 4.315473 20 C 7.345991 4.101542 2.349503 4.125909 4.593788 21 C 5.787720 3.382635 5.782987 4.211377 1.339997 22 C 1.711771 5.983413 10.096762 5.036580 5.778993 23 C 7.455132 3.585072 1.338618 4.976660 4.853901 24 C 3.973641 7.608443 11.058022 5.102001 6.627964 25 C 6.977613 4.985274 6.169052 4.057942 2.083026 26 C 4.699344 8.692046 12.360455 6.455513 7.727484 27 C 4.960115 8.029114 10.981503 4.832900 6.760354 28 C 6.069808 9.960470 13.451355 7.375507 8.767246 29 C 6.275436 9.385648 12.190983 6.000439 7.924941 30 C 6.751812 10.277113 13.379024 7.184318 8.859895 31 C 8.175441 11.663978 14.630046 8.410157 10.109663 32 H 2.791835 2.402986 6.047854 3.294280 4.037423 33 H 3.250090 3.869024 7.398554 2.521121 2.072697 34 H 3.180977 2.292465 6.432265 3.337996 2.055081 35 H 4.379220 4.993498 6.931466 2.496353 5.172691 36 H 4.822954 3.996973 5.440108 3.071908 5.113214 37 H 3.908822 4.693902 7.047900 3.822059 5.900636 38 H 5.136279 4.527646 6.317100 0.971578 2.520600 39 H 6.388344 4.477896 4.487694 2.325495 3.902908 40 H 6.928412 2.574598 2.601860 5.816535 4.980631 41 H 8.294220 5.180873 2.587424 4.749119 5.421263 42 H 5.646103 2.967074 5.842471 4.860714 2.124471 43 H 2.444568 6.785610 11.052649 6.066243 6.574374 44 H 7.932419 5.979906 6.581473 4.657534 3.120478 45 H 4.431104 8.664132 12.603965 6.942962 7.931522 46 H 4.882445 7.410344 10.056511 3.923972 6.133632 47 H 6.770411 10.815454 14.444072 8.406141 9.655014 48 H 7.094787 9.861932 12.302531 6.169345 8.262972 6 7 8 9 10 6 N 0.000000 7 N 5.184400 0.000000 8 N 7.006203 2.252428 0.000000 9 N 7.585508 10.854515 12.937301 0.000000 10 C 3.196773 2.956981 4.400783 10.315145 0.000000 11 C 2.477391 4.453810 5.823915 10.000649 1.553920 12 C 3.553948 2.418860 3.593681 10.379710 1.543396 13 C 4.630223 3.287101 4.147052 11.736187 1.526371 14 C 2.979523 5.374657 6.881576 10.003984 2.538058 15 C 1.293832 4.921070 6.448701 8.841483 2.524843 16 C 5.498292 4.074245 4.237974 12.852531 2.558660 17 C 5.430871 3.614871 4.528157 12.092971 2.539441 18 C 1.375147 6.044672 7.792496 6.845608 4.382224 19 C 6.820979 4.963690 4.701161 14.137770 3.846536 20 C 6.765932 4.582425 4.965873 13.439139 3.828558 21 C 6.060122 2.197218 1.319437 12.415118 3.519531 22 C 2.308266 6.444886 7.889264 7.756890 4.737819 23 C 7.342245 5.152176 5.027042 14.379165 4.311111 24 C 2.445947 6.802157 8.711642 5.379324 5.490864 25 C 6.489461 1.320549 1.351569 11.998653 4.057552 26 C 3.731690 7.951987 9.769137 4.820246 6.768392 27 C 2.814969 6.669936 8.763912 4.822622 5.558800 28 C 4.861303 8.836691 10.742527 3.501494 7.865932 29 C 4.196094 7.698713 9.834003 3.503586 6.848625 30 C 5.051787 8.727520 10.776749 2.586532 7.905591 31 C 6.444747 9.874009 11.947965 1.159155 9.223295 32 H 3.318409 4.921197 5.907134 10.901388 2.133739 33 H 2.985771 2.712139 4.198052 9.402960 2.148450 34 H 3.949873 3.294604 3.911756 10.982071 2.193796 35 H 2.718794 5.308818 7.079706 9.189166 2.805569 36 H 4.010091 5.448761 6.768445 10.944743 2.747876 37 H 3.225040 6.382740 7.832258 10.058232 3.485085 38 H 3.773022 2.024602 4.126094 9.661789 1.926789 39 H 5.186646 3.566816 4.905358 11.372573 2.703402 40 H 7.562746 5.763737 5.178329 14.988814 4.705343 41 H 7.497761 5.193968 5.610021 13.831175 4.698599 42 H 6.362313 3.221417 2.146823 12.977257 3.912251 43 H 3.347241 7.273897 8.612727 7.729491 5.746108 44 H 7.221939 2.096436 2.142937 12.241740 4.891885 45 H 4.092402 8.317053 9.970037 5.620680 7.051857 46 H 2.430334 5.958676 8.113004 5.641334 4.786979 47 H 5.825667 9.765940 11.604346 3.480340 8.839164 48 H 4.823141 7.873905 10.074364 3.484222 7.183014 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888423 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857114 4.479931 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658645 4.377676 5.854528 4.257439 2.213533 19 C 4.438146 4.369269 2.442875 4.868138 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792504 2.524201 3.430293 5.995364 5.368448 22 C 3.902421 4.462686 6.132466 4.768223 2.429732 23 C 5.048332 5.069750 2.784765 5.167172 6.493392 24 C 4.915481 5.510373 6.982250 5.285702 3.572123 25 C 5.581874 3.462156 4.001746 6.490156 6.151975 26 C 6.145427 6.626788 8.271416 6.570693 4.715975 27 C 5.182513 5.790640 6.990119 5.292937 4.101858 28 C 7.329470 7.762135 9.367886 7.628168 5.958462 29 C 6.539927 7.059279 8.253771 6.554734 5.483567 30 C 7.503859 7.955995 9.365210 7.626015 6.284214 31 C 8.875243 9.282540 10.661065 8.923808 7.692957 32 H 1.090878 2.809425 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714771 1.085744 2.893504 4.194701 3.000965 35 H 2.150346 4.149353 3.528121 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421651 2.686501 3.747835 3.732106 39 H 3.706562 3.898855 2.123257 3.543499 4.880036 40 H 5.157409 5.039520 3.415613 5.663716 6.461515 41 H 5.580456 5.721826 3.413911 5.319530 6.971027 42 H 4.941628 2.860260 3.751058 6.230994 5.505680 43 H 4.934560 5.319890 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784923 7.210851 7.007908 45 H 6.334631 6.780289 8.538397 6.894967 4.845079 46 H 4.522986 5.212810 6.146644 4.512163 3.689293 47 H 8.269176 8.652940 10.348891 8.608949 6.854174 48 H 6.998265 7.509658 8.502997 6.866309 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609490 6.740382 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402212 4.188419 6.811809 4.132494 4.810799 22 C 6.622637 7.216201 1.368392 7.975540 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707616 1.466548 9.219152 9.076528 25 C 4.522286 4.151358 7.325866 5.119940 4.784047 26 C 9.083254 9.060682 2.503737 10.444416 10.427692 27 C 8.064148 7.477999 2.472177 9.355017 8.845353 28 C 10.270703 10.044786 3.768999 11.622413 11.422488 29 C 9.377973 8.637878 3.748474 10.650251 9.992452 30 C 10.408282 9.860952 4.259105 11.721409 11.230585 31 C 11.749462 11.073401 5.686460 13.046648 12.431121 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602473 5.440110 5.705744 34 H 2.947727 4.203388 4.621991 4.235531 5.205812 35 H 4.576337 3.790134 4.033837 5.595133 4.953738 36 H 3.408773 2.926061 5.315650 4.184046 3.783260 37 H 4.576534 4.561200 4.306006 5.529205 5.512102 38 H 3.955211 2.860599 4.879343 5.003845 4.168839 39 H 3.341527 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628157 1.078836 3.401844 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338346 4.694697 7.039727 4.004193 5.209338 43 H 7.534225 8.247874 2.209275 8.878394 9.507501 44 H 5.391304 4.667083 8.066018 5.860559 5.182455 45 H 9.207997 9.454521 2.733927 10.574690 10.798333 46 H 7.300200 6.520110 2.654666 8.544054 7.873877 47 H 11.200700 11.071988 4.642849 12.562488 12.449442 48 H 9.714058 8.717970 4.613318 10.928740 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780132 0.000000 23 C 4.763742 8.794374 0.000000 24 C 7.858225 2.533826 9.730169 0.000000 25 C 2.084631 7.647177 5.213033 8.084696 0.000000 26 C 8.895724 3.025002 11.030073 1.398391 9.195963 27 C 8.066093 3.762967 9.672805 1.398285 7.950512 28 C 9.966203 4.404188 12.122375 2.416914 10.061410 29 C 9.230826 4.943140 10.896717 2.417045 8.932927 30 C 10.122819 5.206367 12.067116 2.792795 9.945904 31 C 11.372085 6.610485 13.330348 4.220170 11.050828 32 H 4.770403 4.224607 4.818673 5.677301 5.910401 33 H 3.242550 3.771766 6.090677 4.619547 3.878421 34 H 2.644512 4.386060 5.191171 5.900088 4.125571 35 H 6.310419 4.835704 5.722491 4.811630 6.487971 36 H 5.977252 5.788443 4.312070 6.337263 6.423218 37 H 6.866084 4.695514 5.916391 5.335329 7.509512 38 H 3.744328 5.583934 5.055374 5.570192 3.224892 39 H 4.676425 7.180688 3.364805 7.310545 4.233834 40 H 4.580503 8.491047 2.155722 9.946757 5.813594 41 H 5.645324 9.351514 2.135856 9.737064 5.297891 42 H 1.077179 6.805497 4.890318 8.200933 3.141137 43 H 7.495858 1.076215 9.760849 2.939877 8.430385 44 H 3.125130 8.496500 5.740739 8.695971 1.076922 45 H 9.011438 2.729076 11.279741 2.155586 9.531864 46 H 7.465915 4.019538 8.764756 2.137951 7.245575 47 H 10.812173 5.065278 13.112440 3.397099 10.965726 48 H 9.584005 5.880747 11.042277 3.397311 9.067803 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111778 8.060188 7.485674 8.364495 33 H 5.684667 4.935882 6.782485 6.166442 6.994941 34 H 6.905715 6.393484 8.135147 7.703994 8.492353 35 H 6.155311 4.567257 7.079532 5.745953 6.908923 36 H 7.641651 6.262149 8.679875 7.488436 8.617475 37 H 6.510019 5.477923 7.585300 6.716364 7.679750 38 H 6.878411 5.241771 7.733329 6.315588 7.492523 39 H 8.692003 6.902665 9.568021 7.970175 9.251655 40 H 11.115100 10.188883 12.341811 11.511533 12.528672 41 H 11.112965 9.373981 12.033263 10.441313 11.732303 42 H 9.172751 8.566322 10.323583 9.787254 10.608101 43 H 2.918230 4.306194 4.251123 5.305741 5.287654 44 H 9.810035 8.420365 10.573007 9.292822 10.339622 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310442 3.326624 0.000000 34 H 9.860063 2.569549 1.773748 0.000000 35 H 8.144485 3.051610 4.221817 4.677297 0.000000 36 H 9.885679 2.507716 4.711257 4.520810 1.771418 37 H 8.977983 2.481677 4.887659 4.824471 1.768631 38 H 8.661114 4.021568 2.530839 3.477140 3.441562 39 H 10.395783 4.260719 4.486806 4.652137 3.443780 40 H 13.880479 4.514214 6.118361 4.702368 6.481121 41 H 12.868360 5.748883 6.554732 6.208332 5.498374 42 H 11.904228 4.686789 3.636824 2.543241 6.701896 43 H 6.621751 5.159313 4.589507 5.146993 5.893666 44 H 11.355660 6.844800 4.764697 5.173443 7.097974 45 H 4.571688 6.838858 5.868002 6.893422 6.637277 46 H 4.588434 5.533688 4.471900 5.918518 3.687640 47 H 2.665328 8.940387 7.657971 8.959226 8.104041 48 H 2.666965 8.006615 6.670042 8.255221 5.947824 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785410 0.000000 39 H 3.030790 4.588943 2.400739 0.000000 40 H 5.012707 6.203707 5.973807 4.938234 0.000000 41 H 4.425036 6.191367 4.726536 2.496964 4.284237 42 H 6.213040 6.990949 4.555209 5.339161 4.216665 43 H 6.831245 5.669368 6.558929 8.232592 9.327583 44 H 7.099289 8.264029 3.743429 4.593957 6.582550 45 H 7.975078 6.751379 7.385577 9.197412 11.158013 46 H 5.407585 4.834072 4.361613 5.890333 9.428253 47 H 9.673617 8.510766 8.750565 10.620946 13.245284 48 H 7.710642 7.101351 6.423455 7.945961 11.846206 41 42 43 44 45 41 H 0.000000 42 H 6.129674 0.000000 43 H 10.390223 7.451987 0.000000 44 H 5.497810 4.153381 9.283151 0.000000 45 H 11.556146 9.167849 2.260230 10.223817 0.000000 46 H 8.356571 8.027189 4.769050 7.688022 4.279919 47 H 13.081588 11.124438 4.703255 11.485169 2.451354 48 H 10.378808 10.227754 6.322891 9.316630 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465011578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2066692273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2492 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000003483 -0.000002175 2 9 0.000000202 -0.000003788 -0.000001516 3 9 0.000000557 -0.000000406 -0.000001478 4 8 0.000000017 0.000001414 0.000000516 5 7 -0.000000548 -0.000001817 0.000002860 6 7 0.000000522 0.000000251 -0.000001340 7 7 -0.000001062 -0.000000377 0.000004131 8 7 -0.000001035 -0.000002315 0.000005126 9 7 -0.000000222 0.000005701 0.000001758 10 6 -0.000000005 -0.000000379 -0.000000402 11 6 0.000000449 -0.000000645 -0.000002084 12 6 -0.000000430 -0.000001774 0.000001363 13 6 0.000000131 -0.000000356 -0.000000658 14 6 0.000000919 0.000000946 -0.000003510 15 6 0.000000422 -0.000001192 -0.000001584 16 6 0.000000110 -0.000002209 -0.000000886 17 6 0.000000192 0.000001273 -0.000000335 18 6 -0.000000001 -0.000000617 -0.000001084 19 6 0.000000679 -0.000002119 -0.000001213 20 6 0.000000260 0.000001331 -0.000000661 21 6 -0.000001208 -0.000003522 0.000003434 22 6 0.000000401 -0.000002546 -0.000001437 23 6 -0.000000081 -0.000000375 -0.000001682 24 6 0.000000260 0.000000767 -0.000000323 25 6 -0.000001684 -0.000000744 0.000004980 26 6 0.000000134 0.000000049 -0.000000367 27 6 0.000000113 0.000002797 -0.000000165 28 6 -0.000000002 0.000001319 0.000000287 29 6 -0.000000071 0.000003963 0.000000667 30 6 -0.000000067 0.000003321 0.000000623 31 6 -0.000000231 0.000004561 0.000001374 32 1 0.000000571 -0.000001993 -0.000002797 33 1 -0.000000521 -0.000001723 0.000001737 34 1 -0.000000307 -0.000003574 0.000000599 35 1 0.000000840 0.000002399 -0.000002824 36 1 0.000001028 0.000001383 -0.000003635 37 1 0.000001266 0.000000787 -0.000004811 38 1 -0.000000484 0.000001503 0.000001840 39 1 0.000000081 0.000002650 0.000000102 40 1 0.000000264 -0.000003508 -0.000001930 41 1 0.000000223 0.000002670 -0.000000540 42 1 -0.000000876 -0.000004596 0.000002772 43 1 0.000000232 -0.000003490 -0.000001377 44 1 -0.000001537 0.000000354 0.000006192 45 1 0.000000132 -0.000001431 -0.000000831 46 1 0.000000119 0.000003201 0.000000033 47 1 -0.000000018 0.000000837 0.000000218 48 1 -0.000000045 0.000005499 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000059 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 6.18D-11 DEPred=-3.83D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.86227450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Quartic linear search produced a step of -0.84389. Iteration 1 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 -0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12733 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 -0.00001 -0.00000 -0.00001 3.13520 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00002 -2.87251 D6 -0.79568 -0.00000 -0.00002 -0.00000 -0.00002 -0.79570 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00002 -0.00000 0.00002 -1.01573 D11 1.05763 0.00000 0.00002 0.00000 0.00002 1.05765 D12 3.12705 0.00000 0.00002 0.00000 0.00002 3.12707 D13 1.96347 0.00000 0.00002 0.00000 0.00002 1.96350 D14 -2.24634 0.00000 0.00002 0.00000 0.00002 -2.24631 D15 -0.17692 0.00000 0.00002 0.00000 0.00002 -0.17690 D16 -0.02215 -0.00000 -0.00000 0.00000 -0.00000 -0.02215 D17 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00001 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00008 D23 -3.13660 0.00000 0.00001 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00001 -0.90841 D31 1.24178 0.00000 0.00001 -0.00000 0.00001 1.24180 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96974 D34 -0.81955 0.00000 0.00001 -0.00000 0.00001 -0.81954 D35 1.23091 0.00000 0.00001 -0.00000 0.00001 1.23092 D36 1.18634 0.00000 0.00001 -0.00000 0.00001 1.18635 D37 -2.94664 0.00000 0.00001 -0.00000 0.00001 -2.94663 D38 -0.89618 0.00000 0.00001 -0.00000 0.00001 -0.89617 D39 1.28857 0.00000 0.00001 0.00000 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00001 -0.00000 0.00001 -2.89692 D42 -2.94914 -0.00000 0.00001 0.00000 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00001 0.00000 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00001 -0.00000 0.00001 -3.03395 D49 0.10963 -0.00000 0.00001 -0.00000 0.00001 0.10964 D50 1.19063 0.00000 0.00001 -0.00000 0.00001 1.19063 D51 -1.94897 0.00000 0.00001 -0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00001 -0.00000 0.00001 -0.93015 D53 2.21343 0.00000 0.00001 -0.00000 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00001 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00001 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00001 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00003 -0.00000 0.00002 1.85362 D64 -1.27818 0.00000 0.00003 -0.00000 0.00003 -1.27815 D65 -2.27089 0.00000 0.00003 -0.00000 0.00003 -2.27086 D66 0.88052 0.00000 0.00003 -0.00000 0.00003 0.88055 D67 -0.17795 0.00000 0.00003 -0.00000 0.00003 -0.17792 D68 2.97346 0.00000 0.00003 -0.00000 0.00003 2.97349 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00001 0.00000 0.00001 -3.13614 D87 3.14023 -0.00000 -0.00001 0.00000 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00004 0.00001 0.00005 -3.03711 D90 0.10462 0.00000 0.00004 0.00001 0.00005 0.10468 D91 0.10999 0.00000 0.00005 0.00001 0.00006 0.11005 D92 -3.03141 0.00000 0.00005 0.00001 0.00006 -3.03135 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00001 0.00000 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00366 D104 -3.12954 0.00000 0.00001 0.00000 0.00001 -3.12953 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00001 3.13107 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00244 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.197332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589769 2.604818 2 9 0 -3.553204 -0.922543 1.742796 3 9 0 -6.929480 -0.949126 -1.488783 4 8 0 -0.781922 0.296139 -1.225516 5 7 0 -2.162934 1.985911 0.796566 6 7 0 1.557641 -1.052126 0.242970 7 7 0 -1.952297 2.722380 -0.314936 8 7 0 -3.769961 3.465105 0.788642 9 7 0 8.637534 0.813777 -1.740320 10 6 0 -1.499924 -0.193406 -0.121953 11 6 0 -0.867515 -1.557407 0.270766 12 6 0 -1.361986 0.809632 1.042934 13 6 0 -2.968105 -0.399170 -0.485152 14 6 0 -0.773089 -2.484174 -0.937941 15 6 0 0.486257 -1.378430 0.890783 16 6 0 -3.928667 -0.756587 0.453178 17 6 0 -3.409648 -0.236004 -1.795243 18 6 0 2.649072 -0.943749 1.072465 19 6 0 -5.261914 -0.947304 0.151734 20 6 0 -4.738711 -0.418116 -2.151144 21 6 0 -3.256360 2.432436 1.429516 22 6 0 2.388539 -1.197924 2.391561 23 6 0 -5.642533 -0.770692 -1.166566 24 6 0 3.943382 -0.573155 0.490929 25 6 0 -2.940939 3.596725 -0.270668 26 6 0 5.117474 -0.564279 1.250484 27 6 0 4.009583 -0.218007 -0.859882 28 6 0 6.324764 -0.207270 0.682286 29 6 0 5.212657 0.139804 -1.438510 30 6 0 6.379280 0.147906 -0.669317 31 6 0 7.625276 0.515490 -1.260739 32 1 0 -1.527390 -1.994838 1.021256 33 1 0 -0.315902 1.101856 1.117493 34 1 0 -1.683400 0.381075 1.987323 35 1 0 -0.090135 -2.060924 -1.669888 36 1 0 -1.751074 -2.613730 -1.398576 37 1 0 -0.399916 -3.460476 -0.633865 38 1 0 -1.005496 1.237511 -1.313813 39 1 0 -2.679813 0.034271 -2.543606 40 1 0 -5.973247 -1.219375 0.915848 41 1 0 -5.075248 -0.290718 -3.168988 42 1 0 -3.627137 1.983717 2.335878 43 1 0 3.062507 -1.175421 3.230310 44 1 0 -3.059299 4.354076 -1.027087 45 1 0 5.093041 -0.845780 2.293846 46 1 0 3.100918 -0.226548 -1.443226 47 1 0 7.228202 -0.204332 1.274643 48 1 0 5.256792 0.414387 -2.482526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425481 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531220 4.239819 6.277935 0.000000 5 N 4.945567 3.359660 6.046257 2.975120 0.000000 6 N 2.557852 5.327946 8.662610 3.073731 4.835165 7 N 5.860556 4.481365 6.295255 2.843515 1.349886 8 N 7.010937 4.495426 5.886821 4.798704 2.184174 9 N 9.332348 12.796914 15.668537 9.447705 11.156156 10 C 3.792640 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127755 6.341407 2.383656 3.809158 12 C 3.549342 2.879527 6.363946 2.397084 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824839 14 C 3.953254 4.165823 6.368748 2.795159 4.992179 15 C 1.744967 4.153433 7.799987 2.981808 4.283210 16 C 5.204051 1.353377 3.579548 3.718635 3.279791 17 C 6.195076 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238431 9.915074 4.311584 5.640428 19 C 6.511869 2.334905 2.339247 4.849051 4.315465 20 C 7.345990 4.101542 2.349503 4.125909 4.593797 21 C 5.787727 3.382624 5.783013 4.211390 1.339997 22 C 1.711771 5.983397 10.096755 5.036595 5.778990 23 C 7.455127 3.585072 1.338617 4.976659 4.853901 24 C 3.973641 7.608419 11.058017 5.101995 6.627920 25 C 6.977638 4.985247 6.169038 4.057950 2.083026 26 C 4.699345 8.692030 12.360453 6.455523 7.727474 27 C 4.960113 8.029076 10.981492 4.832862 6.760255 28 C 6.069809 9.960450 13.451353 7.375508 8.767219 29 C 6.275434 9.385607 12.190972 6.000399 7.924836 30 C 6.751810 10.277080 13.379017 7.184298 8.859824 31 C 8.175440 11.663943 14.630039 8.410133 10.109584 32 H 2.791833 2.402990 6.047842 3.294280 4.037421 33 H 3.250125 3.869021 7.398555 2.521120 2.072698 34 H 3.180982 2.292462 6.432271 3.337995 2.055081 35 H 4.379209 4.993513 6.931489 2.496353 5.172694 36 H 4.822947 3.997000 5.440123 3.071896 5.113217 37 H 3.908803 4.693916 7.047905 3.822059 5.900635 38 H 5.136313 4.527638 6.317087 0.971578 2.520608 39 H 6.388351 4.477896 4.487694 2.325495 3.902924 40 H 6.928403 2.574599 2.601858 5.816534 4.980620 41 H 8.294219 5.180873 2.587425 4.749119 5.421276 42 H 5.646098 2.967079 5.842522 4.860729 2.124471 43 H 2.444569 6.785593 11.052640 6.066260 6.574372 44 H 7.932448 5.979876 6.581446 4.657540 3.120478 45 H 4.431106 8.664127 12.603966 6.942987 7.931550 46 H 4.882441 7.410296 10.056495 3.923907 6.133497 47 H 6.770413 10.815439 14.444072 8.406150 9.655007 48 H 7.094784 9.861885 12.302517 6.169289 8.262837 6 7 8 9 10 6 N 0.000000 7 N 5.184382 0.000000 8 N 7.006175 2.252428 0.000000 9 N 7.585507 10.854447 12.937200 0.000000 10 C 3.196760 2.956974 4.400791 10.315115 0.000000 11 C 2.477391 4.453805 5.823918 10.000647 1.553920 12 C 3.553915 2.418860 3.593681 10.379640 1.543397 13 C 4.630215 3.287083 4.147065 11.736164 1.526371 14 C 2.979533 5.374651 6.881589 10.004005 2.538059 15 C 1.293832 4.921072 6.448695 8.841482 2.524843 16 C 5.498283 4.074218 4.237973 12.852505 2.558660 17 C 5.430868 3.614861 4.528189 12.092959 2.539440 18 C 1.375147 6.044665 7.792467 6.845607 4.382216 19 C 6.820971 4.963661 4.701163 14.137749 3.846536 20 C 6.765930 4.582410 4.965907 13.439132 3.828558 21 C 6.060088 2.197218 1.319437 12.415017 3.519541 22 C 2.308266 6.444903 7.889254 7.756889 4.737822 23 C 7.342241 5.152152 5.027061 14.379153 4.311112 24 C 2.445946 6.802132 8.711592 5.379323 5.490848 25 C 6.489442 1.320549 1.351569 11.998571 4.057552 26 C 3.731687 7.952002 9.769122 4.820246 6.768389 27 C 2.814970 6.669847 8.763804 4.822622 5.558760 28 C 4.861300 8.836687 10.742492 3.501494 7.865923 29 C 4.196095 7.698616 9.833884 3.503585 6.848584 30 C 5.051786 8.727466 10.776667 2.586532 7.905565 31 C 6.444746 9.873946 11.947871 1.159155 9.223266 32 H 3.318411 4.921189 5.907133 10.901390 2.133738 33 H 2.985731 2.712147 4.198050 9.402877 2.148450 34 H 3.949833 3.294604 3.911754 10.981996 2.193795 35 H 2.718799 5.308817 7.079724 9.189182 2.805572 36 H 4.010097 5.448747 6.768462 10.944760 2.747874 37 H 3.225062 6.382735 7.832267 10.058280 3.485085 38 H 3.773021 2.024604 4.126107 9.661754 1.926788 39 H 5.186645 3.566817 4.905398 11.372566 2.703401 40 H 7.562738 5.763706 5.178321 14.988791 4.705344 41 H 7.497761 5.193958 5.610064 13.831175 4.698599 42 H 6.362274 3.221417 2.146823 12.977146 3.912267 43 H 3.347241 7.273918 8.612715 7.729489 5.746112 44 H 7.221925 2.096436 2.142938 12.241664 4.891882 45 H 4.092397 8.317108 9.970064 5.620681 7.051869 46 H 2.430337 5.958540 8.112862 5.641335 4.786921 47 H 5.825664 9.765960 11.604334 3.480340 8.839162 48 H 4.823143 7.873769 10.074210 3.484221 7.182961 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061104 0.000000 15 C 1.499717 2.868235 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389564 3.857129 4.479927 17 C 3.532271 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377648 5.854521 4.257444 2.213532 19 C 4.438146 4.369268 2.442874 4.868153 5.811500 20 C 4.706357 4.807471 2.431242 4.633208 6.121750 21 C 4.792508 2.524201 3.430312 5.995377 5.368437 22 C 3.902421 4.462681 6.132465 4.768220 2.429732 23 C 5.048330 5.069753 2.784765 5.167182 6.493389 24 C 4.915481 5.510330 6.982238 5.285713 3.572123 25 C 5.581873 3.462156 4.001739 6.490158 6.151976 26 C 6.145425 6.626773 8.271414 6.570688 4.715973 27 C 5.182513 5.790554 6.990091 5.292972 4.101858 28 C 7.329468 7.762106 9.367879 7.628168 5.958461 29 C 6.539927 7.059191 8.253742 6.554768 5.483567 30 C 7.503858 7.955934 9.365191 7.626033 6.284213 31 C 8.875241 9.282473 10.661044 8.923828 7.692956 32 H 1.090878 2.809428 2.625087 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158538 2.616615 34 H 2.714765 1.085744 2.893507 4.194698 3.000945 35 H 2.150346 4.149350 3.528135 1.086882 2.712022 36 H 2.164070 4.222768 2.686966 1.088772 3.431149 37 H 2.158397 4.687329 3.998662 1.088525 2.728510 38 H 3.215820 2.421657 2.686492 3.747830 3.732120 39 H 3.706556 3.898862 2.123256 3.543490 4.880036 40 H 5.157412 5.039518 3.415613 5.663735 6.461510 41 H 5.580450 5.721833 3.413911 5.319529 6.971026 42 H 4.941635 2.860260 3.751091 6.231014 5.505665 43 H 4.934560 5.319886 7.125693 5.813686 3.485924 44 H 6.436923 4.441727 4.784910 7.210851 7.007912 45 H 6.334626 6.780305 8.538405 6.894944 4.845075 46 H 4.522987 5.212694 6.146605 4.512219 3.689293 47 H 8.269173 8.652927 10.348890 8.608941 6.854173 48 H 6.998266 7.509548 8.502959 6.866357 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609478 6.740381 0.000000 19 C 1.380141 2.779848 7.964387 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402220 4.188453 6.811772 4.132507 4.810836 22 C 6.622628 7.216203 1.368392 7.975530 8.487754 23 C 2.358199 2.380525 8.590339 1.383465 1.382244 24 C 7.874276 7.707613 1.466548 9.219138 9.076526 25 C 4.522265 4.151365 7.325853 5.119916 4.784049 26 C 9.083246 9.060686 2.503737 10.444408 10.427696 27 C 8.064119 7.477982 2.472177 9.354994 8.845341 28 C 10.270691 10.044787 3.768999 11.622403 11.422490 29 C 9.377943 8.637861 3.748474 10.650227 9.992440 30 C 10.408260 9.860943 4.259104 11.721391 11.230579 31 C 11.749438 11.073391 5.686460 13.046628 12.431115 32 H 2.760817 3.816943 4.306999 3.974930 4.781502 33 H 4.116698 4.454791 3.602443 5.440109 5.705747 34 H 2.947728 4.203394 4.621952 4.235533 5.205819 35 H 4.576356 3.790146 4.033837 5.595155 4.953755 36 H 3.408796 2.926054 5.315653 4.184070 3.783261 37 H 4.576544 4.561195 4.306020 5.529216 5.512099 38 H 3.955201 2.860589 4.879353 5.003832 4.168827 39 H 3.341527 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628145 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390153 1.079580 42 H 3.338375 4.694744 7.039678 4.004231 5.209392 43 H 7.534215 8.247877 2.209274 8.878382 9.507501 44 H 5.391277 4.667081 8.066013 5.860526 5.182447 45 H 9.207998 9.454532 2.733926 10.574689 10.798341 46 H 7.300162 6.520083 2.654664 8.544024 7.873858 47 H 11.200693 11.071994 4.642849 12.562481 12.449447 48 H 9.714021 8.717944 4.613318 10.928711 10.035585 21 22 23 24 25 21 C 0.000000 22 C 6.780113 0.000000 23 C 4.763769 8.794368 0.000000 24 C 7.858168 2.533826 9.730163 0.000000 25 C 2.084631 7.647186 5.213020 8.084664 0.000000 26 C 8.895699 3.025004 11.030072 1.398391 9.195971 27 C 8.065986 3.762965 9.672790 1.398286 7.950416 28 C 9.966160 4.404189 12.122372 2.416914 10.061399 29 C 9.230709 4.943137 10.896702 2.417045 8.932821 30 C 10.122733 5.206366 12.067106 2.792794 9.945840 31 C 11.371990 6.610483 13.330337 4.220170 11.050753 32 H 4.770406 4.224608 4.818662 5.677303 5.910394 33 H 3.242545 3.771768 6.090678 4.619496 3.878425 34 H 2.644510 4.386039 5.191177 5.900036 4.125570 35 H 6.310434 4.835697 5.722513 4.811636 6.487980 36 H 5.977273 5.788441 4.312085 6.337271 6.423216 37 H 6.866092 4.695512 5.916395 5.335356 7.509513 38 H 3.744341 5.583961 5.055361 5.570188 3.224900 39 H 4.676463 7.180695 3.364805 7.310546 4.233853 40 H 4.580508 8.491034 2.155721 9.946742 5.813564 41 H 5.645366 9.351516 2.135856 9.737066 5.297900 42 H 1.077179 6.805461 4.890368 8.200865 3.141137 43 H 7.495837 1.076215 9.760842 2.939876 8.430396 44 H 3.125130 8.496517 5.740715 8.695948 1.076922 45 H 9.011451 2.729081 11.279744 2.155585 9.531914 46 H 7.465778 4.019533 8.764735 2.137951 7.245436 47 H 10.812149 5.065281 13.112440 3.397099 10.965739 48 H 9.583860 5.880744 11.042258 3.397311 9.067656 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111782 8.060188 7.485678 8.364497 33 H 5.684652 4.935775 6.782452 6.166333 6.994867 34 H 6.905687 6.393398 8.135107 7.703905 8.492285 35 H 6.155300 4.567291 7.079526 5.745985 6.908936 36 H 7.641644 6.262176 8.679873 7.488464 8.617488 37 H 6.510017 5.477990 7.585310 6.716431 7.679790 38 H 6.878433 5.241718 7.733338 6.315532 7.492498 39 H 8.692012 6.902652 9.568027 7.970161 9.251650 40 H 11.115090 10.188859 12.341798 11.511508 12.528652 41 H 11.112973 9.373976 12.033269 10.441308 11.732304 42 H 9.172709 8.566211 10.323523 9.787134 10.608005 43 H 2.918235 4.306189 4.251125 5.305737 5.287652 44 H 9.810055 8.420273 10.573007 9.292719 10.339566 45 H 1.080945 3.393225 2.126491 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310362 3.326632 0.000000 34 H 9.859991 2.569550 1.773748 0.000000 35 H 8.144500 3.051610 4.221805 4.677291 0.000000 36 H 9.885694 2.507718 4.711253 4.520813 1.771418 37 H 8.978028 2.481676 4.887656 4.824466 1.768631 38 H 8.661083 4.021567 2.530848 3.477145 3.441562 39 H 10.395777 4.260705 4.486810 4.652143 3.443785 40 H 13.880458 4.514211 6.118360 4.702370 6.481145 41 H 12.868360 5.748867 6.554736 6.208340 5.498389 42 H 11.904123 4.686798 3.636815 2.543239 6.701915 43 H 6.621749 5.159314 4.589513 5.146973 5.893659 44 H 11.355592 6.844792 4.764703 5.173443 7.097982 45 H 4.571689 6.838853 5.868027 6.893423 6.637249 46 H 4.588435 5.533692 4.471755 5.918410 3.687700 47 H 2.665328 8.940386 7.657958 8.959200 8.104027 48 H 2.666965 8.006621 6.669908 8.255116 5.947871 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923663 4.785409 0.000000 39 H 3.030769 4.588932 2.400733 0.000000 40 H 5.012737 6.203721 5.973795 4.938234 0.000000 41 H 4.425029 6.191360 4.726525 2.496964 4.284237 42 H 6.213074 6.990963 4.555224 5.339207 4.216695 43 H 6.831243 5.669365 6.558959 8.232600 9.327567 44 H 7.099281 8.264029 3.743434 4.593970 6.582511 45 H 7.975057 6.751348 7.385624 9.197428 11.158009 46 H 5.407629 4.834169 4.361520 5.890307 9.428224 47 H 9.673608 8.510762 8.750589 10.620957 13.245275 48 H 7.710683 7.101441 6.423370 7.945938 11.846177 41 42 43 44 45 41 H 0.000000 42 H 6.129733 0.000000 43 H 10.390225 7.451946 0.000000 44 H 5.497809 4.153381 9.283172 0.000000 45 H 11.556156 9.167841 2.260242 10.223880 0.000000 46 H 8.356559 8.027056 4.769043 7.687885 4.279918 47 H 13.081598 11.124395 4.703261 11.485196 2.451356 48 H 10.378799 10.227610 6.322885 9.316481 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0624089 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2479271116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2080951786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3321 2781. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000003389 -0.000002076 2 9 0.000000205 -0.000003795 -0.000001309 3 9 0.000000371 -0.000000419 -0.000001587 4 8 -0.000000114 0.000001428 0.000000497 5 7 -0.000000725 -0.000001945 0.000002935 6 7 0.000000338 0.000000169 -0.000001265 7 7 -0.000001008 -0.000000185 0.000003940 8 7 -0.000001358 -0.000002530 0.000004846 9 7 -0.000000255 0.000005657 0.000001781 10 6 0.000000054 -0.000000382 -0.000000136 11 6 0.000000542 -0.000000710 -0.000002170 12 6 -0.000000446 -0.000002041 0.000001253 13 6 0.000000159 -0.000000442 -0.000000606 14 6 0.000000905 0.000001098 -0.000003448 15 6 0.000000413 -0.000001046 -0.000001804 16 6 0.000000244 -0.000002135 -0.000001144 17 6 0.000000096 0.000001370 -0.000000405 18 6 0.000000275 -0.000000475 -0.000001012 19 6 0.000000231 -0.000002164 -0.000001486 20 6 0.000000244 0.000001338 -0.000000705 21 6 -0.000001077 -0.000003234 0.000003416 22 6 0.000000293 -0.000002667 -0.000001479 23 6 0.000000336 -0.000000388 -0.000001268 24 6 0.000000144 0.000000703 -0.000000462 25 6 -0.000001359 -0.000000679 0.000005220 26 6 0.000000083 0.000000175 -0.000000390 27 6 0.000000112 0.000002609 0.000000046 28 6 -0.000000021 0.000001326 0.000000190 29 6 0.000000007 0.000003973 0.000000642 30 6 -0.000000083 0.000003301 0.000000712 31 6 -0.000000162 0.000004611 0.000001298 32 1 0.000000663 -0.000002066 -0.000002759 33 1 -0.000000494 -0.000001726 0.000001675 34 1 -0.000000279 -0.000003436 0.000000638 35 1 0.000000803 0.000002369 -0.000002813 36 1 0.000000985 0.000001353 -0.000003692 37 1 0.000001269 0.000000758 -0.000004827 38 1 -0.000000382 0.000001519 0.000001935 39 1 0.000000079 0.000002653 0.000000061 40 1 0.000000371 -0.000003520 -0.000001893 41 1 0.000000234 0.000002680 -0.000000518 42 1 -0.000000900 -0.000004688 0.000002812 43 1 0.000000223 -0.000003521 -0.000001373 44 1 -0.000001591 0.000000330 0.000006251 45 1 0.000000151 -0.000001385 -0.000000776 46 1 0.000000122 0.000003222 -0.000000016 47 1 -0.000000031 0.000000841 0.000000247 48 1 -0.000000057 0.000005485 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000029 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -4.50D-11 DEPred=-2.20D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.46989336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Quartic linear search produced a step of -0.16855. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 0.00000 2.59865 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 -0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 -0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 -0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 -0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 0.00000 1.86655 A3 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 -0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 -0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87177 -0.00000 -0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 -0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 0.00000 1.92205 A19 1.91646 0.00000 -0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 -0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A22 1.90281 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 0.00000 -0.00000 1.90270 A34 1.89861 0.00000 -0.00000 0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 0.00000 0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 -0.00000 0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 -0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A76 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12733 0.00000 -0.00000 0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87251 0.00000 0.00000 -0.00000 0.00000 -2.87250 D6 -0.79570 0.00000 0.00000 -0.00000 0.00000 -0.79570 D7 1.32849 0.00000 0.00000 -0.00000 0.00000 1.32849 D8 3.02552 -0.00000 -0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 -0.00000 0.00000 -0.00000 -1.01573 D11 1.05765 -0.00000 -0.00000 0.00000 -0.00000 1.05765 D12 3.12707 -0.00000 -0.00000 0.00000 -0.00000 3.12706 D13 1.96350 -0.00000 -0.00000 0.00000 -0.00000 1.96349 D14 -2.24631 -0.00000 -0.00000 0.00000 -0.00000 -2.24631 D15 -0.17690 -0.00000 -0.00000 0.00000 -0.00000 -0.17690 D16 -0.02215 0.00000 0.00000 -0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 -0.00000 0.00000 0.00000 3.12396 D18 -3.01447 0.00000 0.00000 -0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 -0.00000 0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 -0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 -0.00000 -0.00000 -0.00000 -0.00000 -0.90841 D31 1.24180 -0.00000 -0.00000 -0.00000 -0.00000 1.24179 D32 -2.99093 -0.00000 -0.00000 -0.00000 -0.00000 -2.99093 D33 -2.96974 -0.00000 -0.00000 -0.00000 -0.00000 -2.96975 D34 -0.81954 -0.00000 -0.00000 -0.00000 -0.00000 -0.81954 D35 1.23092 -0.00000 -0.00000 -0.00000 -0.00000 1.23092 D36 1.18635 -0.00000 -0.00000 -0.00000 -0.00000 1.18635 D37 -2.94663 -0.00000 -0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 -0.00000 -0.00000 -0.00000 -0.89617 D39 1.28857 -0.00000 -0.00000 0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 0.00000 -0.00000 -0.79371 D41 -2.89692 -0.00000 -0.00000 0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 -0.00000 0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 -0.00000 0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 0.00000 -0.00000 -0.85143 D45 -0.83467 -0.00000 -0.00000 0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 -0.00000 -0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10964 -0.00000 -0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 -0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93015 -0.00000 -0.00000 -0.00000 -0.00000 -0.93015 D53 2.21344 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 -0.00000 0.00000 0.00000 1.12837 D55 -0.97009 -0.00000 -0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 -0.00000 -0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 0.00000 -0.00000 0.00000 0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 -0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 -0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 0.00000 0.00000 -1.02134 D63 1.85362 -0.00000 -0.00000 -0.00000 -0.00001 1.85361 D64 -1.27815 -0.00000 -0.00000 -0.00000 -0.00001 -1.27816 D65 -2.27086 -0.00000 -0.00000 -0.00000 -0.00001 -2.27087 D66 0.88055 -0.00000 -0.00000 -0.00000 -0.00001 0.88054 D67 -0.17792 -0.00000 -0.00000 -0.00000 -0.00001 -0.17793 D68 2.97349 -0.00000 -0.00000 -0.00000 -0.00001 2.97348 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13614 D87 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03711 -0.00000 -0.00001 0.00000 -0.00001 -3.03712 D90 0.10468 -0.00000 -0.00001 0.00000 -0.00001 0.10467 D91 0.11005 -0.00000 -0.00001 0.00000 -0.00001 0.11004 D92 -3.03135 -0.00000 -0.00001 0.00000 -0.00001 -3.03136 D93 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01226 D103 0.00366 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12953 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.455088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735924 -1.589754 2.604819 2 9 0 -3.553207 -0.922554 1.742793 3 9 0 -6.929477 -0.949132 -1.488793 4 8 0 -0.781922 0.296148 -1.225509 5 7 0 -2.162943 1.985911 0.796573 6 7 0 1.557644 -1.052124 0.242970 7 7 0 -1.952303 2.722385 -0.314925 8 7 0 -3.769974 3.465101 0.788648 9 7 0 8.637541 0.813754 -1.740328 10 6 0 -1.499925 -0.193402 -0.121949 11 6 0 -0.867513 -1.557403 0.270767 12 6 0 -1.361993 0.809633 1.042941 13 6 0 -2.968105 -0.399169 -0.485152 14 6 0 -0.773085 -2.484167 -0.937943 15 6 0 0.486259 -1.378424 0.890784 16 6 0 -3.928668 -0.756593 0.453174 17 6 0 -3.409646 -0.235998 -1.795243 18 6 0 2.649074 -0.943744 1.072465 19 6 0 -5.261914 -0.947312 0.151727 20 6 0 -4.738708 -0.418112 -2.151148 21 6 0 -3.256373 2.432431 1.429521 22 6 0 2.388541 -1.197912 2.391562 23 6 0 -5.642530 -0.770696 -1.166573 24 6 0 3.943385 -0.573155 0.490927 25 6 0 -2.940948 3.596726 -0.270657 26 6 0 5.117476 -0.564269 1.250485 27 6 0 4.009589 -0.218023 -0.859888 28 6 0 6.324767 -0.207265 0.682285 29 6 0 5.212664 0.139782 -1.438518 30 6 0 6.379285 0.147895 -0.669322 31 6 0 7.625282 0.515473 -1.260745 32 1 0 -1.527386 -1.994837 1.021256 33 1 0 -0.315910 1.101859 1.117504 34 1 0 -1.683409 0.381073 1.987328 35 1 0 -0.090132 -2.060914 -1.669889 36 1 0 -1.751070 -2.613724 -1.398578 37 1 0 -0.399911 -3.460469 -0.633868 38 1 0 -1.005497 1.237520 -1.313803 39 1 0 -2.679811 0.034282 -2.543604 40 1 0 -5.973247 -1.219389 0.915838 41 1 0 -5.075244 -0.290710 -3.168991 42 1 0 -3.627152 1.983708 2.335879 43 1 0 3.062508 -1.175407 3.230310 44 1 0 -3.059307 4.354081 -1.027075 45 1 0 5.093040 -0.845756 2.293850 46 1 0 3.100926 -0.226571 -1.443234 47 1 0 7.228203 -0.204318 1.274644 48 1 0 5.256801 0.414354 -2.482537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531214 4.239819 6.277935 0.000000 5 N 4.945561 3.359663 6.046257 2.975120 0.000000 6 N 2.557852 5.327950 8.662611 3.073733 4.835174 7 N 5.860548 4.481370 6.295257 2.843516 1.349886 8 N 7.010932 4.495431 5.886820 4.798703 2.184174 9 N 9.332348 12.796923 15.668538 9.447711 11.156177 10 C 3.792636 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341408 2.383656 3.809158 12 C 3.549336 2.879528 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824839 14 C 3.953258 4.165820 6.368746 2.795160 4.992179 15 C 1.744967 4.153435 7.799988 2.981806 4.283212 16 C 5.204051 1.353377 3.579548 3.718635 3.279793 17 C 6.195075 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238436 9.915075 4.311583 5.640435 19 C 6.511870 2.334905 2.339247 4.849051 4.315466 20 C 7.345990 4.101542 2.349503 4.125910 4.593795 21 C 5.787723 3.382628 5.783011 4.211389 1.339997 22 C 1.711771 5.983401 10.096757 5.036591 5.778990 23 C 7.455128 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608425 11.058018 5.101996 6.627932 25 C 6.977631 4.985252 6.169039 4.057950 2.083026 26 C 4.699344 8.692035 12.360454 6.455521 7.727480 27 C 4.960114 8.029084 10.981494 4.832870 6.760277 28 C 6.069809 9.960455 13.451354 7.375508 8.767229 29 C 6.275434 9.385616 12.190974 6.000407 7.924860 30 C 6.751811 10.277088 13.379018 7.184303 8.859842 31 C 8.175440 11.663952 14.630040 8.410138 10.109604 32 H 2.791834 2.402989 6.047845 3.294280 4.037421 33 H 3.250115 3.869021 7.398555 2.521120 2.072698 34 H 3.180979 2.292462 6.432269 3.337995 2.055081 35 H 4.379211 4.993510 6.931485 2.496354 5.172695 36 H 4.822949 3.996994 5.440120 3.071897 5.113216 37 H 3.908809 4.693912 7.047903 3.822059 5.900636 38 H 5.136305 4.527640 6.317089 0.971578 2.520607 39 H 6.388349 4.477896 4.487694 2.325495 3.902921 40 H 6.928405 2.574599 2.601858 5.816534 4.980622 41 H 8.294219 5.180873 2.587425 4.749119 5.421273 42 H 5.646096 2.967082 5.842518 4.860729 2.124471 43 H 2.444569 6.785597 11.052642 6.066254 6.574371 44 H 7.932440 5.979881 6.581448 4.657540 3.120478 45 H 4.431105 8.664129 12.603967 6.942982 7.931548 46 H 4.882441 7.410306 10.056498 3.923920 6.133525 47 H 6.770412 10.815444 14.444073 8.406149 9.655013 48 H 7.094785 9.861895 12.302520 6.169301 8.262866 6 7 8 9 10 6 N 0.000000 7 N 5.184389 0.000000 8 N 7.006183 2.252428 0.000000 9 N 7.585507 10.854467 12.937225 0.000000 10 C 3.196764 2.956974 4.400791 10.315122 0.000000 11 C 2.477391 4.453806 5.823919 10.000647 1.553920 12 C 3.553924 2.418860 3.593682 10.379657 1.543397 13 C 4.630217 3.287085 4.147065 11.736169 1.526371 14 C 2.979530 5.374652 6.881588 10.003999 2.538059 15 C 1.293832 4.921072 6.448697 8.841482 2.524843 16 C 5.498285 4.074222 4.237975 12.852511 2.558660 17 C 5.430869 3.614860 4.528186 12.092961 2.539440 18 C 1.375147 6.044669 7.792474 6.845607 4.382218 19 C 6.820973 4.963664 4.701164 14.137754 3.846536 20 C 6.765931 4.582410 4.965903 13.439134 3.828558 21 C 6.060098 2.197217 1.319437 12.415041 3.519541 22 C 2.308266 6.444899 7.889254 7.756889 4.737821 23 C 7.342242 5.152154 5.027060 14.379156 4.311112 24 C 2.445946 6.802141 8.711605 5.379323 5.490852 25 C 6.489449 1.320549 1.351569 11.998594 4.057553 26 C 3.731687 7.952004 9.769129 4.820246 6.768391 27 C 2.814970 6.669868 8.763828 4.822622 5.558769 28 C 4.861301 8.836694 10.742503 3.501494 7.865926 29 C 4.196095 7.698640 9.833911 3.503585 6.848593 30 C 5.051786 8.727482 10.776687 2.586531 7.905571 31 C 6.444746 9.873964 11.947895 1.159155 9.223273 32 H 3.318411 4.921190 5.907134 10.901389 2.133738 33 H 2.985742 2.712147 4.198050 9.402898 2.148450 34 H 3.949843 3.294604 3.911754 10.982015 2.193795 35 H 2.718796 5.308818 7.079723 9.189176 2.805572 36 H 4.010095 5.448748 6.768460 10.944754 2.747874 37 H 3.225056 6.382736 7.832267 10.058269 3.485085 38 H 3.773023 2.024604 4.126107 9.661764 1.926788 39 H 5.186646 3.566815 4.905393 11.372567 2.703402 40 H 7.562741 5.763710 5.178324 14.988796 4.705344 41 H 7.497761 5.193957 5.610058 13.831174 4.698599 42 H 6.362284 3.221417 2.146823 12.977171 3.912266 43 H 3.347241 7.273913 8.612714 7.729489 5.746110 44 H 7.221931 2.096436 2.142938 12.241686 4.891883 45 H 4.092398 8.317102 9.970062 5.620681 7.051868 46 H 2.430337 5.958569 8.112892 5.641334 4.786932 47 H 5.825664 9.765962 11.604341 3.480340 8.839164 48 H 4.823143 7.873800 10.074244 3.484221 7.182972 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061102 0.000000 15 C 1.499717 2.868237 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857125 4.479928 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377655 5.854522 4.257443 2.213532 19 C 4.438146 4.369268 2.442874 4.868150 5.811502 20 C 4.706358 4.807470 2.431242 4.633208 6.121750 21 C 4.792508 2.524201 3.430311 5.995376 5.368440 22 C 3.902421 4.462681 6.132465 4.768221 2.429732 23 C 5.048331 5.069752 2.784765 5.167180 6.493390 24 C 4.915481 5.510341 6.982241 5.285709 3.572123 25 C 5.581874 3.462156 4.001741 6.490159 6.151976 26 C 6.145425 6.626779 8.271415 6.570687 4.715973 27 C 5.182513 5.790573 6.990097 5.292965 4.101858 28 C 7.329468 7.762115 9.367881 7.628166 5.958461 29 C 6.539927 7.059211 8.253748 6.554760 5.483567 30 C 7.503858 7.955949 9.365195 7.626028 6.284213 31 C 8.875241 9.282489 10.661049 8.923823 7.692956 32 H 1.090878 2.809427 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158540 2.616617 34 H 2.714766 1.085744 2.893506 4.194698 3.000949 35 H 2.150346 4.149351 3.528133 1.086882 2.712022 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728510 38 H 3.215819 2.421656 2.686493 3.747831 3.732117 39 H 3.706557 3.898860 2.123257 3.543492 4.880036 40 H 5.157411 5.039519 3.415613 5.663731 6.461512 41 H 5.580452 5.721831 3.413911 5.319530 6.971026 42 H 4.941636 2.860260 3.751089 6.231012 5.505669 43 H 4.934560 5.319886 7.125693 5.813688 3.485924 44 H 6.436924 4.441727 4.784912 7.210851 7.007912 45 H 6.334626 6.780305 8.538404 6.894947 4.845076 46 H 4.522987 5.212718 6.146612 4.512207 3.689293 47 H 8.269173 8.652933 10.348891 8.608941 6.854173 48 H 6.998266 7.509572 8.502967 6.866347 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740381 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402221 4.188449 6.811780 4.132507 4.810832 22 C 6.622630 7.216202 1.368392 7.975532 8.487754 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874280 7.707613 1.466548 9.219142 9.076527 25 C 4.522269 4.151363 7.325858 5.119920 4.784048 26 C 9.083248 9.060685 2.503737 10.444411 10.427695 27 C 8.064125 7.477985 2.472177 9.354998 8.845343 28 C 10.270695 10.044787 3.768999 11.622406 11.422490 29 C 9.377949 8.637864 3.748474 10.650232 9.992442 30 C 10.408265 9.860945 4.259104 11.721395 11.230580 31 C 11.749443 11.073393 5.686460 13.046633 12.431116 32 H 2.760818 3.816946 4.306999 3.974932 4.781505 33 H 4.116698 4.454790 3.602451 5.440109 5.705746 34 H 2.947728 4.203393 4.621961 4.235532 5.205817 35 H 4.576352 3.790145 4.033835 5.595151 4.953752 36 H 3.408790 2.926055 5.315652 4.184065 3.783260 37 H 4.576541 4.561196 4.306017 5.529212 5.512099 38 H 3.955202 2.860590 4.879352 5.003834 4.168829 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628148 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338374 4.694739 7.039688 4.004229 5.209387 43 H 7.534217 8.247876 2.209274 8.878384 9.507500 44 H 5.391281 4.667081 8.066016 5.860531 5.182447 45 H 9.207999 9.454530 2.733926 10.574690 10.798340 46 H 7.300169 6.520087 2.654665 8.544030 7.873861 47 H 11.200696 11.071993 4.642849 12.562484 12.449447 48 H 9.714029 8.717949 4.613318 10.928716 10.035588 21 22 23 24 25 21 C 0.000000 22 C 6.780115 0.000000 23 C 4.763766 8.794370 0.000000 24 C 7.858181 2.533826 9.730164 0.000000 25 C 2.084631 7.647184 5.213021 8.084674 0.000000 26 C 8.895707 3.025004 11.030073 1.398391 9.195974 27 C 8.066009 3.762965 9.672793 1.398286 7.950438 28 C 9.966172 4.404189 12.122373 2.416914 10.061407 29 C 9.230735 4.943138 10.896705 2.417045 8.932846 30 C 10.122754 5.206366 12.067108 2.792794 9.945858 31 C 11.372013 6.610483 13.330339 4.220170 11.050774 32 H 4.770406 4.224608 4.818664 5.677303 5.910396 33 H 3.242545 3.771767 6.090678 4.619509 3.878425 34 H 2.644510 4.386043 5.191175 5.900049 4.125570 35 H 6.310433 4.835698 5.722509 4.811633 6.487980 36 H 5.977270 5.788442 4.312081 6.337268 6.423216 37 H 6.866092 4.695514 5.916394 5.335350 7.509513 38 H 3.744340 5.583954 5.055362 5.570190 3.224900 39 H 4.676458 7.180693 3.364805 7.310545 4.233850 40 H 4.580509 8.491037 2.155722 9.946746 5.813569 41 H 5.645361 9.351515 2.135856 9.737065 5.297898 42 H 1.077179 6.805466 4.890364 8.200880 3.141137 43 H 7.495838 1.076215 9.760844 2.939876 8.430392 44 H 3.125130 8.496513 5.740718 8.695957 1.076922 45 H 9.011452 2.729080 11.279744 2.155585 9.531909 46 H 7.465806 4.019534 8.764738 2.137951 7.245466 47 H 10.812158 5.065280 13.112441 3.397099 10.965743 48 H 9.583891 5.880745 11.042261 3.397311 9.067689 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111781 8.060187 7.485677 8.364496 33 H 5.684658 4.935799 6.782463 6.166358 6.994885 34 H 6.905696 6.393417 8.135118 7.703925 8.492302 35 H 6.155299 4.567282 7.079525 5.745977 6.908931 36 H 7.641644 6.262169 8.679872 7.488457 8.617483 37 H 6.510016 5.477977 7.585307 6.716418 7.679781 38 H 6.878430 5.241730 7.733339 6.315545 7.492505 39 H 8.692010 6.902654 9.568026 7.970163 9.251651 40 H 11.115093 10.188864 12.341802 11.511513 12.528656 41 H 11.112971 9.373976 12.033267 10.441308 11.732303 42 H 9.172719 8.566234 10.323537 9.787159 10.608026 43 H 2.918234 4.306190 4.251125 5.305737 5.287652 44 H 9.810056 8.420295 10.573013 9.292744 10.339583 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310381 3.326630 0.000000 34 H 9.860009 2.569549 1.773748 0.000000 35 H 8.144494 3.051610 4.221808 4.677292 0.000000 36 H 9.885689 2.507718 4.711254 4.520812 1.771418 37 H 8.978018 2.481676 4.887658 4.824466 1.768631 38 H 8.661091 4.021567 2.530847 3.477144 3.441563 39 H 10.395778 4.260708 4.486809 4.652142 3.443785 40 H 13.880463 4.514212 6.118360 4.702369 6.481141 41 H 12.868360 5.748870 6.554735 6.208338 5.498387 42 H 11.904146 4.686797 3.636815 2.543239 6.701914 43 H 6.621749 5.159314 4.589510 5.146976 5.893659 44 H 11.355613 6.844793 4.764702 5.173443 7.097983 45 H 4.571689 6.838854 5.868026 6.893426 6.637251 46 H 4.588435 5.533692 4.471786 5.918432 3.687687 47 H 2.665328 8.940386 7.657965 8.959209 8.104027 48 H 2.666965 8.006620 6.669937 8.255139 5.947860 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785409 0.000000 39 H 3.030772 4.588934 2.400733 0.000000 40 H 5.012731 6.203717 5.973797 4.938234 0.000000 41 H 4.425030 6.191361 4.726526 2.496964 4.284237 42 H 6.213070 6.990962 4.555223 5.339202 4.216694 43 H 6.831244 5.669368 6.558951 8.232597 9.327571 44 H 7.099281 8.264029 3.743434 4.593967 6.582517 45 H 7.975059 6.751353 7.385617 9.197425 11.158011 46 H 5.407620 4.834151 4.361539 5.890312 9.428230 47 H 9.673608 8.510761 8.750587 10.620955 13.245278 48 H 7.710673 7.101423 6.423388 7.945942 11.846183 41 42 43 44 45 41 H 0.000000 42 H 6.129726 0.000000 43 H 10.390224 7.451951 0.000000 44 H 5.497808 4.153381 9.283166 0.000000 45 H 11.556154 9.167845 2.260240 10.223873 0.000000 46 H 8.356560 8.027083 4.769044 7.687914 4.279918 47 H 13.081596 11.124406 4.703260 11.485198 2.451355 48 H 10.378800 10.227641 6.322886 9.316516 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892383 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2475403400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2077084098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003417 -0.000002134 2 9 0.000000227 -0.000003806 -0.000001289 3 9 0.000000420 -0.000000408 -0.000001559 4 8 -0.000000124 0.000001467 0.000000502 5 7 -0.000000722 -0.000001908 0.000002878 6 7 0.000000282 0.000000278 -0.000001354 7 7 -0.000001018 -0.000000233 0.000003911 8 7 -0.000001340 -0.000002503 0.000004924 9 7 -0.000000214 0.000005693 0.000001768 10 6 0.000000037 -0.000000407 -0.000000080 11 6 0.000000516 -0.000000674 -0.000002151 12 6 -0.000000423 -0.000002068 0.000001245 13 6 0.000000195 -0.000000413 -0.000000620 14 6 0.000000914 0.000001099 -0.000003454 15 6 0.000000370 -0.000001113 -0.000001734 16 6 0.000000157 -0.000002096 -0.000001199 17 6 0.000000113 0.000001332 -0.000000385 18 6 0.000000282 -0.000000555 -0.000000995 19 6 0.000000261 -0.000002146 -0.000001505 20 6 0.000000223 0.000001328 -0.000000667 21 6 -0.000001119 -0.000003249 0.000003478 22 6 0.000000257 -0.000002646 -0.000001379 23 6 0.000000308 -0.000000401 -0.000001263 24 6 0.000000214 0.000000718 -0.000000475 25 6 -0.000001323 -0.000000757 0.000005174 26 6 0.000000107 0.000000146 -0.000000370 27 6 0.000000095 0.000002634 0.000000022 28 6 -0.000000000 0.000001337 0.000000114 29 6 0.000000075 0.000004011 0.000000672 30 6 0.000000027 0.000003340 0.000000680 31 6 -0.000000351 0.000004536 0.000001383 32 1 0.000000663 -0.000002065 -0.000002770 33 1 -0.000000513 -0.000001731 0.000001683 34 1 -0.000000268 -0.000003421 0.000000605 35 1 0.000000793 0.000002358 -0.000002806 36 1 0.000000996 0.000001350 -0.000003682 37 1 0.000001276 0.000000759 -0.000004829 38 1 -0.000000393 0.000001541 0.000001888 39 1 0.000000087 0.000002646 0.000000064 40 1 0.000000369 -0.000003502 -0.000001909 41 1 0.000000238 0.000002671 -0.000000529 42 1 -0.000000889 -0.000004685 0.000002823 43 1 0.000000218 -0.000003521 -0.000001388 44 1 -0.000001587 0.000000348 0.000006227 45 1 0.000000146 -0.000001418 -0.000000793 46 1 0.000000101 0.000003233 -0.000000006 47 1 -0.000000048 0.000000810 0.000000239 48 1 -0.000000078 0.000005507 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000033 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 3.64D-11 DEPred=-9.46D-12 R=-3.85D+00 Trust test=-3.85D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.66184386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 -0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 -0.00000 0.00000 0.00000 0.00000 2.83405 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 -0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 -0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 0.00000 0.00000 -2.87250 D6 -0.79570 0.00000 0.00000 0.00000 0.00000 -0.79570 D7 1.32849 0.00000 0.00000 0.00000 0.00000 1.32849 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 0.00000 0.00000 -0.00000 -0.00000 -1.01573 D11 1.05765 -0.00000 0.00000 -0.00000 -0.00000 1.05764 D12 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D13 1.96349 0.00000 0.00000 -0.00001 -0.00001 1.96349 D14 -2.24631 -0.00000 0.00000 -0.00001 -0.00001 -2.24632 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81954 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18635 -0.00000 0.00000 0.00000 0.00000 1.18635 D37 -2.94664 -0.00000 0.00000 0.00000 0.00000 -2.94663 D38 -0.89617 -0.00000 0.00000 0.00000 0.00000 -0.89617 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00000 0.00000 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00000 0.00000 -1.94896 D52 -0.93015 -0.00000 0.00000 0.00000 0.00000 -0.93015 D53 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21344 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 0.00000 -0.00000 -0.00000 -0.97009 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02134 0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00002 0.00002 1.85363 D64 -1.27816 0.00000 0.00000 0.00001 0.00001 -1.27815 D65 -2.27087 0.00000 0.00000 0.00002 0.00002 -2.27085 D66 0.88054 0.00000 0.00000 0.00001 0.00001 0.88055 D67 -0.17793 0.00000 0.00000 0.00002 0.00002 -0.17792 D68 2.97348 0.00000 0.00000 0.00001 0.00001 2.97349 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 0.00000 0.00000 0.00000 -3.03712 D90 0.10467 0.00000 0.00000 0.00000 0.00000 0.10467 D91 0.11004 0.00000 0.00000 0.00000 0.00000 0.11004 D92 -3.03136 0.00000 0.00000 0.00001 0.00001 -3.03135 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.121716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589785 2.604815 2 9 0 -3.553202 -0.922535 1.742800 3 9 0 -6.929484 -0.949121 -1.488773 4 8 0 -0.781923 0.296132 -1.225520 5 7 0 -2.162925 1.985913 0.796561 6 7 0 1.557639 -1.052128 0.242970 7 7 0 -1.952285 2.722380 -0.314942 8 7 0 -3.769951 3.465108 0.788632 9 7 0 8.637527 0.813800 -1.740313 10 6 0 -1.499924 -0.193409 -0.121955 11 6 0 -0.867517 -1.557410 0.270765 12 6 0 -1.361981 0.809631 1.042930 13 6 0 -2.968106 -0.399171 -0.485150 14 6 0 -0.773093 -2.484178 -0.937941 15 6 0 0.486255 -1.378436 0.890782 16 6 0 -3.928667 -0.756583 0.453182 17 6 0 -3.409650 -0.236008 -1.795241 18 6 0 2.649071 -0.943756 1.072465 19 6 0 -5.261915 -0.947297 0.151741 20 6 0 -4.738715 -0.418119 -2.151140 21 6 0 -3.256352 2.432438 1.429508 22 6 0 2.388540 -1.197941 2.391559 23 6 0 -5.642536 -0.770689 -1.166559 24 6 0 3.943380 -0.573157 0.490930 25 6 0 -2.940927 3.596725 -0.270676 26 6 0 5.117472 -0.564282 1.250485 27 6 0 4.009580 -0.218003 -0.859880 28 6 0 6.324761 -0.207266 0.682288 29 6 0 5.212653 0.139815 -1.438506 30 6 0 6.379275 0.147917 -0.669313 31 6 0 7.625270 0.515508 -1.260732 32 1 0 -1.527392 -1.994840 1.021256 33 1 0 -0.315895 1.101852 1.117486 34 1 0 -1.683394 0.381077 1.987321 35 1 0 -0.090139 -2.060929 -1.669889 36 1 0 -1.751078 -2.613733 -1.398576 37 1 0 -0.399922 -3.460481 -0.633865 38 1 0 -1.005493 1.237505 -1.313817 39 1 0 -2.679816 0.034262 -2.543607 40 1 0 -5.973247 -1.219364 0.915857 41 1 0 -5.075253 -0.290723 -3.168983 42 1 0 -3.627131 1.983721 2.335870 43 1 0 3.062509 -1.175444 3.230307 44 1 0 -3.059285 4.354076 -1.027097 45 1 0 5.093039 -0.845786 2.293845 46 1 0 3.100915 -0.226543 -1.443223 47 1 0 7.228199 -0.204328 1.274645 48 1 0 5.256787 0.414404 -2.482521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713574 4.673655 0.000000 4 O 4.531225 4.239819 6.277935 0.000000 5 N 4.945576 3.359659 6.046260 2.975119 0.000000 6 N 2.557851 5.327944 8.662610 3.073730 4.835158 7 N 5.860564 4.481367 6.295261 2.843515 1.349886 8 N 7.010946 4.495423 5.886819 4.798701 2.184174 9 N 9.332347 12.796907 15.668536 9.447700 11.156135 10 C 3.792644 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127756 6.341407 2.383656 3.809158 12 C 3.549350 2.879526 6.363947 2.397084 1.444246 13 C 4.968428 2.362205 4.123375 2.410599 2.824840 14 C 3.953251 4.165827 6.368749 2.795157 4.992178 15 C 1.744967 4.153432 7.799986 2.981810 4.283209 16 C 5.204052 1.353378 3.579547 3.718635 3.279792 17 C 6.195077 3.606891 3.604398 2.740932 3.634377 18 C 2.534873 6.238429 9.915073 4.311586 5.640424 19 C 6.511868 2.334906 2.339247 4.849051 4.315467 20 C 7.345990 4.101542 2.349503 4.125909 4.593800 21 C 5.787736 3.382620 5.783010 4.211387 1.339997 22 C 1.711771 5.983397 10.096755 5.036601 5.778994 23 C 7.455127 3.585072 1.338617 4.976659 4.853904 24 C 3.973641 7.608416 11.058017 5.101995 6.627911 25 C 6.977647 4.985247 6.169041 4.057948 2.083026 26 C 4.699345 8.692026 12.360453 6.455523 7.727465 27 C 4.960113 8.029071 10.981492 4.832859 6.760241 28 C 6.069809 9.960445 13.451352 7.375507 8.767206 29 C 6.275434 9.385602 12.190972 6.000395 7.924819 30 C 6.751810 10.277075 13.379016 7.184295 8.859808 31 C 8.175440 11.663937 14.630038 8.410128 10.109565 32 H 2.791832 2.402992 6.047840 3.294280 4.037423 33 H 3.250135 3.869020 7.398556 2.521119 2.072698 34 H 3.180989 2.292462 6.432272 3.337995 2.055081 35 H 4.379206 4.993516 6.931491 2.496351 5.172693 36 H 4.822944 3.997005 5.440125 3.071893 5.113217 37 H 3.908797 4.693920 7.047906 3.822057 5.900635 38 H 5.136319 4.527638 6.317089 0.971578 2.520606 39 H 6.388353 4.477896 4.487694 2.325495 3.902926 40 H 6.928402 2.574599 2.601858 5.816534 4.980621 41 H 8.294220 5.180873 2.587425 4.749119 5.421279 42 H 5.646107 2.967073 5.842516 4.860726 2.124471 43 H 2.444569 6.785593 11.052640 6.066266 6.574379 44 H 7.932457 5.979876 6.581451 4.657538 3.120478 45 H 4.431106 8.664123 12.603965 6.942988 7.931544 46 H 4.882441 7.410292 10.056495 3.923903 6.133482 47 H 6.770413 10.815434 14.444071 8.406149 9.654995 48 H 7.094784 9.861879 12.302517 6.169283 8.262816 6 7 8 9 10 6 N 0.000000 7 N 5.184375 0.000000 8 N 7.006168 2.252428 0.000000 9 N 7.585507 10.854422 12.937176 0.000000 10 C 3.196758 2.956975 4.400788 10.315109 0.000000 11 C 2.477391 4.453805 5.823916 10.000647 1.553920 12 C 3.553908 2.418860 3.593681 10.379625 1.543397 13 C 4.630214 3.287087 4.147063 11.736160 1.526371 14 C 2.979536 5.374651 6.881586 10.004011 2.538059 15 C 1.293832 4.921072 6.448694 8.841481 2.524843 16 C 5.498281 4.074221 4.237970 12.852500 2.558660 17 C 5.430868 3.614866 4.528187 12.092957 2.539441 18 C 1.375147 6.044661 7.792464 6.845607 4.382216 19 C 6.820970 4.963665 4.701160 14.137745 3.846536 20 C 6.765930 4.582417 4.965905 13.439131 3.828558 21 C 6.060082 2.197218 1.319437 12.414996 3.519539 22 C 2.308266 6.444907 7.889259 7.756888 4.737825 23 C 7.342241 5.152158 5.027059 14.379151 4.311112 24 C 2.445946 6.802122 8.711584 5.379323 5.490846 25 C 6.489435 1.320549 1.351569 11.998546 4.057551 26 C 3.731687 7.951992 9.769114 4.820245 6.768387 27 C 2.814970 6.669831 8.763789 4.822621 5.558756 28 C 4.861300 8.836673 10.742479 3.501494 7.865920 29 C 4.196095 7.698596 9.833865 3.503585 6.848579 30 C 5.051786 8.727447 10.776649 2.586531 7.905560 31 C 6.444745 9.873924 11.947849 1.159155 9.223261 32 H 3.318411 4.921192 5.907133 10.901390 2.133738 33 H 2.985722 2.712146 4.198051 9.402859 2.148450 34 H 3.949827 3.294604 3.911755 10.981981 2.193796 35 H 2.718802 5.308815 7.079720 9.189188 2.805571 36 H 4.010099 5.448748 6.768459 10.944765 2.747874 37 H 3.225066 6.382735 7.832265 10.058290 3.485085 38 H 3.773016 2.024603 4.126104 9.661742 1.926788 39 H 5.186645 3.566823 4.905396 11.372565 2.703402 40 H 7.562737 5.763709 5.178318 14.988787 4.705344 41 H 7.497761 5.193965 5.610062 13.831176 4.698599 42 H 6.362268 3.221417 2.146823 12.977127 3.912264 43 H 3.347241 7.273925 8.612724 7.729488 5.746115 44 H 7.221918 2.096436 2.142938 12.241635 4.891882 45 H 4.092398 8.317102 9.970059 5.620681 7.051868 46 H 2.430337 5.958523 8.112846 5.641334 4.786916 47 H 5.825664 9.765946 11.604322 3.480340 8.839159 48 H 4.823143 7.873745 10.074186 3.484221 7.182955 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888422 3.061104 0.000000 15 C 1.499717 2.868234 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389564 3.857131 4.479926 17 C 3.532270 3.652606 1.392092 3.569407 4.868054 18 C 3.658645 4.377645 5.854521 4.257445 2.213532 19 C 4.438146 4.369268 2.442874 4.868156 5.811500 20 C 4.706356 4.807472 2.431242 4.633208 6.121749 21 C 4.792506 2.524201 3.430308 5.995375 5.368436 22 C 3.902421 4.462684 6.132466 4.768218 2.429732 23 C 5.048330 5.069754 2.784765 5.167184 6.493388 24 C 4.915481 5.510323 6.982237 5.285715 3.572123 25 C 5.581873 3.462156 4.001740 6.490157 6.151975 26 C 6.145425 6.626766 8.271412 6.570690 4.715973 27 C 5.182513 5.790542 6.990089 5.292977 4.101858 28 C 7.329468 7.762096 9.367877 7.628172 5.958461 29 C 6.539927 7.059177 8.253739 6.554773 5.483567 30 C 7.503858 7.955921 9.365188 7.626038 6.284213 31 C 8.875241 9.282459 10.661040 8.923833 7.692956 32 H 1.090879 2.809429 2.625086 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158536 2.616614 34 H 2.714766 1.085744 2.893508 4.194699 3.000944 35 H 2.150346 4.149348 3.528136 1.086882 2.712022 36 H 2.164070 4.222769 2.686967 1.088772 3.431149 37 H 2.158397 4.687329 3.998663 1.088525 2.728510 38 H 3.215819 2.421655 2.686493 3.747829 3.732120 39 H 3.706554 3.898863 2.123256 3.543487 4.880036 40 H 5.157412 5.039519 3.415613 5.663738 6.461510 41 H 5.580449 5.721834 3.413911 5.319528 6.971025 42 H 4.941633 2.860260 3.751086 6.231011 5.505663 43 H 4.934560 5.319892 7.125695 5.813684 3.485923 44 H 6.436922 4.441727 4.784911 7.210849 7.007911 45 H 6.334626 6.780301 8.538404 6.894946 4.845076 46 H 4.522987 5.212682 6.146602 4.512223 3.689293 47 H 8.269173 8.652918 10.348888 8.608944 6.854173 48 H 6.998266 7.509533 8.502955 6.866364 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609477 6.740382 0.000000 19 C 1.380141 2.779848 7.964386 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188450 6.811769 4.132503 4.810833 22 C 6.622629 7.216205 1.368392 7.975530 8.487756 23 C 2.358199 2.380525 8.590339 1.383465 1.382244 24 C 7.874274 7.707613 1.466548 9.219137 9.076527 25 C 4.522266 4.151367 7.325850 5.119918 4.784052 26 C 9.083244 9.060686 2.503737 10.444406 10.427696 27 C 8.064116 7.477981 2.472177 9.354992 8.845341 28 C 10.270688 10.044787 3.768999 11.622401 11.422490 29 C 9.377939 8.637860 3.748474 10.650224 9.992440 30 C 10.408256 9.860942 4.259104 11.721388 11.230579 31 C 11.749433 11.073389 5.686459 13.046625 12.431114 32 H 2.760818 3.816941 4.306999 3.974930 4.781500 33 H 4.116698 4.454792 3.602438 5.440109 5.705748 34 H 2.947729 4.203396 4.621947 4.235534 5.205820 35 H 4.576358 3.790146 4.033838 5.595158 4.953755 36 H 3.408799 2.926052 5.315654 4.184074 3.783259 37 H 4.576547 4.561193 4.306021 5.529218 5.512098 38 H 3.955201 2.860592 4.879352 5.003834 4.168830 39 H 3.341527 1.079702 6.513796 3.859481 2.144235 40 H 2.146751 3.858636 8.628143 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390153 1.079580 42 H 3.338368 4.694739 7.039675 4.004223 5.209387 43 H 7.534216 8.247880 2.209274 8.878381 9.507503 44 H 5.391278 4.667084 8.066010 5.860529 5.182451 45 H 9.207996 9.454533 2.733926 10.574687 10.798342 46 H 7.300159 6.520082 2.654665 8.544023 7.873858 47 H 11.200690 11.071994 4.642849 12.562479 12.449447 48 H 9.714017 8.717943 4.613318 10.928708 10.035585 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763766 8.794369 0.000000 24 C 7.858160 2.533826 9.730162 0.000000 25 C 2.084631 7.647191 5.213023 8.084655 0.000000 26 C 8.895691 3.025004 11.030071 1.398391 9.195961 27 C 8.065973 3.762965 9.672789 1.398286 7.950400 28 C 9.966148 4.404189 12.122371 2.416914 10.061385 29 C 9.230692 4.943137 10.896701 2.417045 8.932800 30 C 10.122717 5.206366 12.067105 2.792794 9.945821 31 C 11.371971 6.610483 13.330335 4.220169 11.050730 32 H 4.770406 4.224607 4.818660 5.677303 5.910395 33 H 3.242547 3.771774 6.090679 4.619486 3.878425 34 H 2.644511 4.386040 5.191178 5.900028 4.125571 35 H 6.310430 4.835696 5.722515 4.811639 6.487977 36 H 5.977270 5.788439 4.312086 6.337273 6.423215 37 H 6.866091 4.695508 5.916396 5.335360 7.509512 38 H 3.744338 5.583965 5.055363 5.570184 3.224897 39 H 4.676461 7.180698 3.364805 7.310547 4.233856 40 H 4.580504 8.491033 2.155721 9.946740 5.813565 41 H 5.645364 9.351518 2.135856 9.737067 5.297904 42 H 1.077179 6.805466 4.890362 8.200858 3.141137 43 H 7.495845 1.076215 9.760843 2.939876 8.430405 44 H 3.125130 8.496523 5.740719 8.695938 1.076922 45 H 9.011447 2.729080 11.279743 2.155585 9.531909 46 H 7.465763 4.019533 8.764734 2.137951 7.245419 47 H 10.812139 5.065280 13.112439 3.397099 10.965726 48 H 9.583839 5.880744 11.042257 3.397311 9.067631 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448156 1.427376 32 H 6.800975 6.111782 8.060188 7.485679 8.364497 33 H 5.684643 4.935760 6.782441 6.166316 6.994851 34 H 6.905679 6.393387 8.135097 7.703892 8.492273 35 H 6.155302 4.567295 7.079530 5.745991 6.908941 36 H 7.641646 6.262180 8.679877 7.488469 8.617492 37 H 6.510021 5.477997 7.585316 6.716440 7.679798 38 H 6.878429 5.241710 7.733332 6.315521 7.492489 39 H 8.692013 6.902652 9.568027 7.970160 9.251650 40 H 11.115087 10.188857 12.341795 11.511505 12.528648 41 H 11.112974 9.373977 12.033270 10.441309 11.732305 42 H 9.172702 8.566199 10.323513 9.787118 10.607991 43 H 2.918234 4.306189 4.251125 5.305737 5.287652 44 H 9.810045 8.420256 10.572992 9.292696 10.339545 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310344 3.326633 0.000000 34 H 9.859977 2.569553 1.773748 0.000000 35 H 8.144505 3.051610 4.221801 4.677290 0.000000 36 H 9.885699 2.507718 4.711251 4.520816 1.771418 37 H 8.978037 2.481676 4.887654 4.824467 1.768631 38 H 8.661072 4.021567 2.530845 3.477144 3.441560 39 H 10.395776 4.260702 4.486810 4.652144 3.443783 40 H 13.880454 4.514211 6.118360 4.702371 6.481148 41 H 12.868361 5.748864 6.554737 6.208342 5.498389 42 H 11.904106 4.686797 3.636817 2.543240 6.701911 43 H 6.621748 5.159313 4.589521 5.146976 5.893657 44 H 11.355567 6.844792 4.764702 5.173443 7.097979 45 H 4.571688 6.838854 5.868022 6.893417 6.637250 46 H 4.588434 5.533693 4.471739 5.918399 3.687706 47 H 2.665327 8.940387 7.657947 8.959190 8.104031 48 H 2.666965 8.006622 6.669888 8.255102 5.947878 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923662 4.785407 0.000000 39 H 3.030764 4.588928 2.400737 0.000000 40 H 5.012742 6.203725 5.973796 4.938234 0.000000 41 H 4.425026 6.191358 4.726529 2.496964 4.284237 42 H 6.213071 6.990961 4.555221 5.339203 4.216687 43 H 6.831241 5.669359 6.558965 8.232604 9.327566 44 H 7.099280 8.264027 3.743432 4.593973 6.582513 45 H 7.975058 6.751350 7.385623 9.197429 11.158007 46 H 5.407634 4.834177 4.361510 5.890307 9.428222 47 H 9.673611 8.510767 8.750583 10.620958 13.245271 48 H 7.710689 7.101451 6.423357 7.945936 11.846174 41 42 43 44 45 41 H 0.000000 42 H 6.129728 0.000000 43 H 10.390227 7.451955 0.000000 44 H 5.497815 4.153381 9.283180 0.000000 45 H 11.556157 9.167838 2.260241 10.223875 0.000000 46 H 8.356560 8.027043 4.769043 7.687867 4.279918 47 H 13.081599 11.124386 4.703260 11.485181 2.451356 48 H 10.378800 10.227592 6.322885 9.316454 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892379 0.0624090 0.0604971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2481016464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2082697132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2761 2580. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 808 237. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000003493 -0.000001975 2 9 0.000000172 -0.000003791 -0.000001449 3 9 0.000000307 -0.000000420 -0.000001619 4 8 -0.000000123 0.000001482 0.000000538 5 7 -0.000001060 -0.000001944 0.000003025 6 7 0.000000392 0.000000184 -0.000001142 7 7 -0.000000939 -0.000000303 0.000003980 8 7 -0.000001396 -0.000002636 0.000004925 9 7 -0.000000286 0.000005635 0.000001800 10 6 0.000000014 -0.000000367 -0.000000271 11 6 0.000000513 -0.000000743 -0.000002064 12 6 -0.000000430 -0.000001966 0.000001171 13 6 0.000000043 -0.000000441 -0.000000497 14 6 0.000000917 0.000001049 -0.000003452 15 6 0.000000528 -0.000001062 -0.000001925 16 6 0.000000348 -0.000002093 -0.000001106 17 6 0.000000178 0.000001352 -0.000000327 18 6 0.000000236 -0.000000557 -0.000001138 19 6 0.000000290 -0.000002163 -0.000001494 20 6 0.000000249 0.000001370 -0.000000761 21 6 -0.000000837 -0.000003206 0.000003375 22 6 0.000000262 -0.000002497 -0.000001567 23 6 0.000000352 -0.000000426 -0.000001129 24 6 -0.000000014 0.000000727 -0.000000480 25 6 -0.000001374 -0.000000571 0.000005159 26 6 0.000000110 0.000000100 -0.000000370 27 6 0.000000107 0.000002691 0.000000089 28 6 0.000000041 0.000001359 0.000000208 29 6 -0.000000085 0.000003949 0.000000598 30 6 -0.000000173 0.000003250 0.000000766 31 6 0.000000043 0.000004694 0.000001197 32 1 0.000000662 -0.000002027 -0.000002809 33 1 -0.000000463 -0.000001720 0.000001717 34 1 -0.000000293 -0.000003478 0.000000651 35 1 0.000000807 0.000002360 -0.000002804 36 1 0.000000982 0.000001355 -0.000003688 37 1 0.000001270 0.000000762 -0.000004832 38 1 -0.000000391 0.000001497 0.000001889 39 1 0.000000091 0.000002678 0.000000041 40 1 0.000000369 -0.000003520 -0.000001910 41 1 0.000000234 0.000002683 -0.000000541 42 1 -0.000000876 -0.000004676 0.000002759 43 1 0.000000234 -0.000003511 -0.000001325 44 1 -0.000001585 0.000000342 0.000006249 45 1 0.000000150 -0.000001404 -0.000000750 46 1 0.000000143 0.000003192 -0.000000000 47 1 -0.000000032 0.000000832 0.000000253 48 1 -0.000000050 0.000005470 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000043 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -2.73D-12 DEPred=-4.12D-12 R= 6.62D-01 Trust test= 6.62D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.84779100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83405 0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 -0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 -0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 -0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24180 -0.00000 0.00000 -0.00001 -0.00001 1.24179 D32 -2.99092 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96974 -0.00000 0.00000 -0.00001 -0.00001 -2.96975 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23093 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94663 0.00000 0.00000 -0.00001 -0.00001 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94896 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03594 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 0.00000 -0.00003 -0.00003 1.85360 D64 -1.27815 -0.00000 0.00000 -0.00003 -0.00003 -1.27818 D65 -2.27085 -0.00000 0.00000 -0.00003 -0.00003 -2.27088 D66 0.88055 -0.00000 0.00000 -0.00003 -0.00003 0.88052 D67 -0.17792 -0.00000 0.00000 -0.00003 -0.00003 -0.17795 D68 2.97349 -0.00000 0.00000 -0.00003 -0.00003 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 0.00000 -0.00004 -0.00004 -3.03716 D90 0.10467 -0.00000 0.00000 -0.00004 -0.00004 0.10464 D91 0.11004 -0.00000 0.00000 -0.00004 -0.00004 0.11000 D92 -3.03135 -0.00000 0.00000 -0.00004 -0.00004 -3.03139 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.232558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735927 -1.589730 2.604820 2 9 0 -3.553212 -0.922582 1.742786 3 9 0 -6.929470 -0.949144 -1.488813 4 8 0 -0.781925 0.296172 -1.225492 5 7 0 -2.162963 1.985912 0.796593 6 7 0 1.557649 -1.052116 0.242967 7 7 0 -1.952309 2.722402 -0.314892 8 7 0 -3.770008 3.465087 0.788657 9 7 0 8.637559 0.813702 -1.740345 10 6 0 -1.499929 -0.193392 -0.121940 11 6 0 -0.867508 -1.557391 0.270766 12 6 0 -1.362010 0.809636 1.042958 13 6 0 -2.968106 -0.399165 -0.485150 14 6 0 -0.773078 -2.484146 -0.937949 15 6 0 0.486263 -1.378410 0.890782 16 6 0 -3.928669 -0.756609 0.453167 17 6 0 -3.409644 -0.235979 -1.795240 18 6 0 2.649080 -0.943733 1.072462 19 6 0 -5.261913 -0.947334 0.151713 20 6 0 -4.738703 -0.418098 -2.151152 21 6 0 -3.256409 2.432413 1.429526 22 6 0 2.388545 -1.197893 2.391560 23 6 0 -5.642526 -0.770703 -1.166585 24 6 0 3.943392 -0.573155 0.490921 25 6 0 -2.940962 3.596734 -0.270631 26 6 0 5.117476 -0.564227 1.250490 27 6 0 4.009607 -0.218076 -0.859907 28 6 0 6.324770 -0.207237 0.682288 29 6 0 5.212685 0.139716 -1.438539 30 6 0 6.379298 0.147869 -0.669333 31 6 0 7.625298 0.515432 -1.260759 32 1 0 -1.527378 -1.994835 1.021254 33 1 0 -0.315928 1.101867 1.117530 34 1 0 -1.683429 0.381067 1.987341 35 1 0 -0.090132 -2.060883 -1.669896 36 1 0 -1.751064 -2.613709 -1.398581 37 1 0 -0.399894 -3.460447 -0.633883 38 1 0 -1.005496 1.237546 -1.313774 39 1 0 -2.679808 0.034317 -2.543596 40 1 0 -5.973246 -1.219427 0.915819 41 1 0 -5.075237 -0.290684 -3.168995 42 1 0 -3.627201 1.983675 2.335872 43 1 0 3.062512 -1.175387 3.230309 44 1 0 -3.059314 4.354097 -1.027040 45 1 0 5.093032 -0.845668 2.293868 46 1 0 3.100950 -0.226654 -1.443261 47 1 0 7.228200 -0.204258 1.274656 48 1 0 5.256829 0.414246 -2.482569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425484 0.000000 3 F 8.713581 4.673655 0.000000 4 O 4.531202 4.239820 6.277935 0.000000 5 N 4.945550 3.359674 6.046257 2.975117 0.000000 6 N 2.557852 5.327959 8.662613 3.073737 4.835191 7 N 5.860530 4.481387 6.295274 2.843516 1.349886 8 N 7.010925 4.495442 5.886808 4.798694 2.184174 9 N 9.332348 12.796945 15.668545 9.447729 11.156228 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549325 2.879532 6.363944 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165810 6.368740 2.795162 4.992178 15 C 1.744968 4.153439 7.799990 2.981802 4.283215 16 C 5.204052 1.353378 3.579548 3.718635 3.279799 17 C 6.195073 3.606891 3.604398 2.740931 3.634366 18 C 2.534874 6.238446 9.915078 4.311583 5.640450 19 C 6.511873 2.334905 2.339247 4.849051 4.315471 20 C 7.345990 4.101542 2.349503 4.125909 4.593790 21 C 5.787719 3.382634 5.782994 4.211380 1.339997 22 C 1.711771 5.983409 10.096761 5.036583 5.778993 23 C 7.455130 3.585072 1.338618 4.976660 4.853901 24 C 3.973641 7.608439 11.058022 5.102002 6.627959 25 C 6.977617 4.985269 6.169050 4.057945 2.083026 26 C 4.699344 8.692043 12.360455 6.455517 7.727485 27 C 4.960115 8.029108 10.981503 4.832896 6.760339 28 C 6.069808 9.960467 13.451356 7.375510 8.767245 29 C 6.275436 9.385641 12.190983 6.000434 7.924925 30 C 6.751811 10.277108 13.379025 7.184317 8.859886 31 C 8.175441 11.663973 14.630047 8.410155 10.109652 32 H 2.791835 2.402986 6.047852 3.294280 4.037423 33 H 3.250096 3.869024 7.398554 2.521121 2.072697 34 H 3.180976 2.292465 6.432266 3.337996 2.055081 35 H 4.379219 4.993501 6.931472 2.496353 5.172692 36 H 4.822953 3.996978 5.440111 3.071905 5.113215 37 H 3.908820 4.693904 7.047901 3.822059 5.900636 38 H 5.136285 4.527645 6.317098 0.971578 2.520602 39 H 6.388345 4.477896 4.487694 2.325495 3.902911 40 H 6.928409 2.574598 2.601859 5.816534 4.980629 41 H 8.294220 5.180873 2.587424 4.749119 5.421265 42 H 5.646100 2.967078 5.842484 4.860718 2.124471 43 H 2.444568 6.785606 11.052647 6.066246 6.574373 44 H 7.932423 5.979901 6.581467 4.657536 3.120478 45 H 4.431104 8.664130 12.603966 6.942969 7.931529 46 H 4.882444 7.410336 10.056510 3.923963 6.133611 47 H 6.770411 10.815451 14.444073 8.406145 9.655016 48 H 7.094786 9.861925 12.302532 6.169338 8.262951 6 7 8 9 10 6 N 0.000000 7 N 5.184400 0.000000 8 N 7.006200 2.252428 0.000000 9 N 7.585508 10.854509 12.937288 0.000000 10 C 3.196772 2.956980 4.400785 10.315142 0.000000 11 C 2.477391 4.453809 5.823916 10.000648 1.553921 12 C 3.553944 2.418860 3.593681 10.379700 1.543397 13 C 4.630222 3.287098 4.147057 11.736185 1.526371 14 C 2.979524 5.374656 6.881579 10.003987 2.538059 15 C 1.293832 4.921071 6.448700 8.841482 2.524844 16 C 5.498291 4.074239 4.237976 12.852528 2.558660 17 C 5.430872 3.614868 4.528165 12.092971 2.539440 18 C 1.375147 6.044673 7.792492 6.845608 4.382224 19 C 6.820978 4.963684 4.701163 14.137768 3.846536 20 C 6.765933 4.582421 4.965881 13.439141 3.828558 21 C 6.060118 2.197218 1.319437 12.415103 3.519534 22 C 2.308266 6.444890 7.889262 7.756889 4.737820 23 C 7.342245 5.152170 5.027048 14.379165 4.311111 24 C 2.445947 6.802156 8.711635 5.379324 5.490862 25 C 6.489460 1.320549 1.351569 11.998645 4.057553 26 C 3.731689 7.951994 9.769137 4.820246 6.768392 27 C 2.814969 6.669925 8.763896 4.822622 5.558795 28 C 4.861302 8.836695 10.742524 3.501494 7.865932 29 C 4.196095 7.698701 9.833986 3.503585 6.848619 30 C 5.051787 8.727516 10.776738 2.586531 7.905588 31 C 6.444747 9.874003 11.947953 1.159155 9.223292 32 H 3.318409 4.921196 5.907135 10.901388 2.133739 33 H 2.985766 2.712141 4.198051 9.402948 2.148450 34 H 3.949867 3.294604 3.911755 10.982059 2.193796 35 H 2.718794 5.308818 7.079711 9.189168 2.805569 36 H 4.010092 5.448758 6.768449 10.944745 2.747875 37 H 3.225043 6.382740 7.832261 10.058239 3.485085 38 H 3.773024 2.024603 4.126098 9.661787 1.926789 39 H 5.186648 3.566815 4.905367 11.372575 2.703402 40 H 7.562745 5.763731 5.178330 14.988811 4.705343 41 H 7.497762 5.193964 5.610031 13.831178 4.698599 42 H 6.362307 3.221417 2.146823 12.977239 3.912256 43 H 3.347241 7.273902 8.612723 7.729490 5.746108 44 H 7.221940 2.096436 2.142937 12.241734 4.891885 45 H 4.092401 8.317066 9.970043 5.620681 7.051860 46 H 2.430335 5.958655 8.112982 5.641334 4.786970 47 H 5.825666 9.765949 11.604347 3.480340 8.839165 48 H 4.823141 7.873886 10.074341 3.484222 7.183006 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868242 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857116 4.479930 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377672 5.854527 4.257440 2.213533 19 C 4.438145 4.369269 2.442875 4.868141 5.811504 20 C 4.706361 4.807466 2.431242 4.633206 6.121752 21 C 4.792506 2.524201 3.430298 5.995368 5.368446 22 C 3.902421 4.462685 6.132466 4.768222 2.429731 23 C 5.048332 5.069751 2.784765 5.167174 6.493391 24 C 4.915481 5.510367 6.982249 5.285703 3.572123 25 C 5.581875 3.462156 4.001745 6.490157 6.151976 26 C 6.145427 6.626787 8.271416 6.570692 4.715974 27 C 5.182513 5.790626 6.990116 5.292943 4.101858 28 C 7.329470 7.762132 9.367886 7.628167 5.958462 29 C 6.539927 7.059266 8.253768 6.554739 5.483567 30 C 7.503859 7.955987 9.365208 7.626018 6.284214 31 C 8.875242 9.282530 10.661063 8.923811 7.692957 32 H 1.090878 2.809426 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616620 34 H 2.714770 1.085744 2.893505 4.194700 3.000961 35 H 2.150346 4.149353 3.528124 1.086882 2.712024 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998660 1.088525 2.728509 38 H 3.215818 2.421652 2.686500 3.747834 3.732109 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663719 6.461514 41 H 5.580455 5.721827 3.413911 5.319531 6.971027 42 H 4.941631 2.860260 3.751067 6.230999 5.505678 43 H 4.934560 5.319889 7.125694 5.813689 3.485923 44 H 6.436925 4.441727 4.784921 7.210852 7.007910 45 H 6.334630 6.780293 8.538399 6.894962 4.845078 46 H 4.522987 5.212791 6.146639 4.512173 3.689293 47 H 8.269175 8.652940 10.348892 8.608947 6.854174 48 H 6.998266 7.509641 8.502992 6.866317 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609487 6.740383 0.000000 19 C 1.380141 2.779848 7.964396 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402216 4.188427 6.811803 4.132499 4.810808 22 C 6.622635 7.216202 1.368392 7.975537 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874289 7.707617 1.466548 9.219150 9.076529 25 C 4.522283 4.151359 7.325866 5.119936 4.784047 26 C 9.083253 9.060684 2.503737 10.444415 10.427694 27 C 8.064144 7.477998 2.472177 9.355014 8.845353 28 C 10.270702 10.044788 3.768999 11.622412 11.422490 29 C 9.377969 8.637878 3.748474 10.650248 9.992452 30 C 10.408279 9.860953 4.259104 11.721407 11.230586 31 C 11.749459 11.073402 5.686460 13.046646 12.431123 32 H 2.760820 3.816954 4.306998 3.974936 4.781514 33 H 4.116699 4.454788 3.602469 5.440110 5.705744 34 H 2.947727 4.203389 4.621984 4.235531 5.205813 35 H 4.576341 3.790137 4.033836 5.595138 4.953742 36 H 3.408777 2.926060 5.315650 4.184051 3.783261 37 H 4.576535 4.561199 4.306008 5.529207 5.512101 38 H 3.955209 2.860597 4.879347 5.003843 4.168836 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628154 1.078836 3.401844 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338355 4.694708 7.039718 4.004204 5.209351 43 H 7.534223 8.247875 2.209275 8.878390 9.507501 44 H 5.391299 4.667083 8.066020 5.860552 5.182453 45 H 9.207997 9.454524 2.733926 10.574689 10.798335 46 H 7.300194 6.520108 2.654666 8.544050 7.873876 47 H 11.200699 11.071991 4.642849 12.562487 12.449444 48 H 9.714053 8.717968 4.613318 10.928737 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780128 0.000000 23 C 4.763749 8.794373 0.000000 24 C 7.858216 2.533826 9.730169 0.000000 25 C 2.084630 7.647179 5.213030 8.084694 0.000000 26 C 8.895721 3.025002 11.030074 1.398391 9.195968 27 C 8.066076 3.762967 9.672804 1.398285 7.950499 28 C 9.966198 4.404188 12.122376 2.416914 10.061413 29 C 9.230808 4.943139 10.896717 2.417045 8.932914 30 C 10.122806 5.206366 12.067116 2.792795 9.945898 31 C 11.372071 6.610484 13.330348 4.220170 11.050820 32 H 4.770405 4.224607 4.818671 5.677301 5.910400 33 H 3.242549 3.771767 6.090677 4.619540 3.878422 34 H 2.644512 4.386055 5.191172 5.900079 4.125571 35 H 6.310423 4.835702 5.722496 4.811631 6.487974 36 H 5.977257 5.788442 4.312073 6.337264 6.423218 37 H 6.866086 4.695514 5.916392 5.335333 7.509513 38 H 3.744331 5.583939 5.055371 5.570194 3.224895 39 H 4.676434 7.180689 3.364805 7.310547 4.233838 40 H 4.580506 8.491043 2.155722 9.946754 5.813589 41 H 5.645334 9.351515 2.135856 9.737066 5.297892 42 H 1.077179 6.805488 4.890331 8.200921 3.141137 43 H 7.495853 1.076215 9.760847 2.939877 8.430387 44 H 3.125130 8.496504 5.740734 8.695971 1.076922 45 H 9.011441 2.729077 11.279742 2.155586 9.531876 46 H 7.465893 4.019537 8.764754 2.137951 7.245555 47 H 10.812171 5.065278 13.112441 3.397099 10.965734 48 H 9.583982 5.880746 11.042276 3.397311 9.067783 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800975 6.111779 8.060187 7.485675 8.364495 33 H 5.684666 4.935865 6.782482 6.166424 6.994930 34 H 6.905711 6.393470 8.135141 7.703979 8.492342 35 H 6.155308 4.567262 7.079530 5.745958 6.908925 36 H 7.641649 6.262153 8.679874 7.488441 8.617476 37 H 6.510017 5.477934 7.585300 6.716374 7.679755 38 H 6.878417 5.241764 7.733334 6.315581 7.492522 39 H 8.692007 6.902665 9.568024 7.970176 9.251657 40 H 11.115098 10.188879 12.341809 11.511530 12.528669 41 H 11.112968 9.373983 12.033266 10.441315 11.732306 42 H 9.172744 8.566303 10.323573 9.787234 10.608085 43 H 2.918231 4.306193 4.251123 5.305740 5.287653 44 H 9.810043 8.420354 10.573013 9.292810 10.339619 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310430 3.326626 0.000000 34 H 9.860051 2.569550 1.773748 0.000000 35 H 8.144486 3.051610 4.221814 4.677296 0.000000 36 H 9.885681 2.507717 4.711256 4.520810 1.771418 37 H 8.977989 2.481677 4.887659 4.824470 1.768631 38 H 8.661112 4.021567 2.530840 3.477141 3.441562 39 H 10.395785 4.260716 4.486806 4.652138 3.443782 40 H 13.880477 4.514213 6.118361 4.702368 6.481126 41 H 12.868363 5.748880 6.554732 6.208333 5.498378 42 H 11.904210 4.686792 3.636821 2.543241 6.701901 43 H 6.621750 5.159313 4.589508 5.146988 5.893664 44 H 11.355656 6.844799 4.764698 5.173443 7.097977 45 H 4.571688 6.838857 5.868008 6.893423 6.637271 46 H 4.588434 5.533689 4.471876 5.918500 3.687650 47 H 2.665328 8.940387 7.657971 8.959222 8.104038 48 H 2.666965 8.006616 6.670020 8.255203 5.947831 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923676 4.785410 0.000000 39 H 3.030787 4.588942 2.400738 0.000000 40 H 5.012713 6.203709 5.973805 4.938234 0.000000 41 H 4.425035 6.191366 4.726534 2.496964 4.284237 42 H 6.213048 6.990953 4.555213 5.339171 4.216674 43 H 6.831245 5.669368 6.558935 8.232594 9.327579 44 H 7.099288 8.264030 3.743431 4.593959 6.582543 45 H 7.975074 6.751373 7.385588 9.197417 11.158012 46 H 5.407593 4.834089 4.361599 5.890331 9.428249 47 H 9.673615 8.510764 8.750572 10.620950 13.245282 48 H 7.710649 7.101366 6.423443 7.945960 11.846203 41 42 43 44 45 41 H 0.000000 42 H 6.129688 0.000000 43 H 10.390224 7.451977 0.000000 44 H 5.497809 4.153381 9.283156 0.000000 45 H 11.556149 9.167847 2.260232 10.223832 0.000000 46 H 8.356571 8.027167 4.769049 7.688002 4.279919 47 H 13.081592 11.124431 4.703256 11.485180 2.451354 48 H 10.378810 10.227731 6.322889 9.316611 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892389 0.0624085 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2465912837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2067593566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3041 1955. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2723 1893. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000003451 -0.000002168 2 9 0.000000227 -0.000003816 -0.000001429 3 9 0.000000568 -0.000000404 -0.000001483 4 8 0.000000013 0.000001435 0.000000535 5 7 -0.000000528 -0.000001934 0.000002845 6 7 0.000000406 0.000000256 -0.000001345 7 7 -0.000001005 -0.000000324 0.000004012 8 7 -0.000001086 -0.000002368 0.000005021 9 7 -0.000000208 0.000005706 0.000001758 10 6 -0.000000005 -0.000000382 -0.000000283 11 6 0.000000463 -0.000000642 -0.000002082 12 6 -0.000000388 -0.000001864 0.000001315 13 6 0.000000183 -0.000000349 -0.000000651 14 6 0.000000919 0.000000988 -0.000003500 15 6 0.000000396 -0.000001166 -0.000001680 16 6 0.000000015 -0.000002153 -0.000000994 17 6 0.000000159 0.000001268 -0.000000370 18 6 0.000000047 -0.000000598 -0.000001100 19 6 0.000000581 -0.000002119 -0.000001355 20 6 0.000000197 0.000001317 -0.000000616 21 6 -0.000001264 -0.000003410 0.000003485 22 6 0.000000401 -0.000002583 -0.000001328 23 6 0.000000047 -0.000000384 -0.000001540 24 6 0.000000317 0.000000777 -0.000000364 25 6 -0.000001635 -0.000000740 0.000005081 26 6 0.000000096 0.000000051 -0.000000368 27 6 0.000000076 0.000002761 -0.000000083 28 6 -0.000000022 0.000001326 0.000000284 29 6 -0.000000053 0.000003967 0.000000654 30 6 0.000000015 0.000003344 0.000000612 31 6 -0.000000280 0.000004543 0.000001377 32 1 0.000000588 -0.000002007 -0.000002785 33 1 -0.000000525 -0.000001724 0.000001737 34 1 -0.000000296 -0.000003533 0.000000584 35 1 0.000000824 0.000002381 -0.000002816 36 1 0.000001026 0.000001375 -0.000003648 37 1 0.000001267 0.000000786 -0.000004819 38 1 -0.000000478 0.000001538 0.000001835 39 1 0.000000083 0.000002654 0.000000098 40 1 0.000000299 -0.000003502 -0.000001940 41 1 0.000000229 0.000002674 -0.000000537 42 1 -0.000000895 -0.000004651 0.000002818 43 1 0.000000217 -0.000003498 -0.000001394 44 1 -0.000001535 0.000000347 0.000006196 45 1 0.000000135 -0.000001422 -0.000000837 46 1 0.000000117 0.000003196 0.000000022 47 1 -0.000000015 0.000000835 0.000000233 48 1 -0.000000050 0.000005498 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.23D-11 DEPred=-2.23D-11 R= 5.50D-01 Trust test= 5.50D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.66934411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05763 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12706 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96349 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24632 D15 -0.17691 0.00000 0.00000 0.00002 0.00002 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13164 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 -0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03594 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00002 0.00002 1.85362 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27088 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97346 0.00000 0.00000 0.00002 0.00002 2.97348 D69 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 0.00000 0.00000 0.00002 0.00002 -3.03714 D90 0.10464 0.00000 0.00000 0.00002 0.00002 0.10465 D91 0.11000 0.00000 0.00000 0.00002 0.00002 0.11002 D92 -3.03139 0.00000 0.00000 0.00002 0.00002 -3.03137 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.020013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589767 2.604814 2 9 0 -3.553205 -0.922552 1.742794 3 9 0 -6.929480 -0.949128 -1.488786 4 8 0 -0.781924 0.296146 -1.225512 5 7 0 -2.162938 1.985912 0.796574 6 7 0 1.557643 -1.052125 0.242967 7 7 0 -1.952300 2.722384 -0.314926 8 7 0 -3.769967 3.465104 0.788652 9 7 0 8.637540 0.813766 -1.740321 10 6 0 -1.499926 -0.193403 -0.121952 11 6 0 -0.867514 -1.557404 0.270763 12 6 0 -1.361990 0.809632 1.042939 13 6 0 -2.968106 -0.399169 -0.485152 14 6 0 -0.773088 -2.484167 -0.937948 15 6 0 0.486258 -1.378428 0.890780 16 6 0 -3.928668 -0.756592 0.453176 17 6 0 -3.409649 -0.235998 -1.795242 18 6 0 2.649073 -0.943749 1.072463 19 6 0 -5.261914 -0.947309 0.151731 20 6 0 -4.738712 -0.418111 -2.151145 21 6 0 -3.256367 2.432432 1.429523 22 6 0 2.388540 -1.197925 2.391558 23 6 0 -5.642533 -0.770693 -1.166569 24 6 0 3.943384 -0.573157 0.490926 25 6 0 -2.940943 3.596727 -0.270656 26 6 0 5.117471 -0.564253 1.250490 27 6 0 4.009592 -0.218039 -0.859892 28 6 0 6.324762 -0.207246 0.682292 29 6 0 5.212667 0.139770 -1.438520 30 6 0 6.379284 0.147899 -0.669319 31 6 0 7.625281 0.515481 -1.260740 32 1 0 -1.527388 -1.994839 1.021252 33 1 0 -0.315906 1.101856 1.117500 34 1 0 -1.683405 0.381071 1.987327 35 1 0 -0.090136 -2.060912 -1.669895 36 1 0 -1.751073 -2.613724 -1.398581 37 1 0 -0.399911 -3.460468 -0.633875 38 1 0 -1.005497 1.237519 -1.313805 39 1 0 -2.679814 0.034282 -2.543604 40 1 0 -5.973247 -1.219385 0.915843 41 1 0 -5.075249 -0.290709 -3.168988 42 1 0 -3.627144 1.983711 2.335883 43 1 0 3.062508 -1.175425 3.230307 44 1 0 -3.059302 4.354082 -1.027073 45 1 0 5.093032 -0.845727 2.293858 46 1 0 3.100931 -0.226600 -1.443242 47 1 0 7.228196 -0.204286 1.274656 48 1 0 5.256807 0.414330 -2.482542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531217 4.239819 6.277935 0.000000 5 N 4.945565 3.359663 6.046259 2.975120 0.000000 6 N 2.557852 5.327948 8.662611 3.073734 4.835170 7 N 5.860552 4.481369 6.295258 2.843515 1.349886 8 N 7.010935 4.495431 5.886823 4.798703 2.184174 9 N 9.332348 12.796919 15.668541 9.447712 11.156168 10 C 3.792638 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383656 3.809158 12 C 3.549340 2.879528 6.363946 2.397084 1.444246 13 C 4.968425 2.362205 4.123375 2.410599 2.824840 14 C 3.953255 4.165821 6.368747 2.795159 4.992179 15 C 1.744967 4.153434 7.799987 2.981808 4.283211 16 C 5.204050 1.353377 3.579548 3.718635 3.279794 17 C 6.195075 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238433 9.915075 4.311585 5.640433 19 C 6.511868 2.334905 2.339247 4.849051 4.315467 20 C 7.345989 4.101542 2.349503 4.125909 4.593798 21 C 5.787726 3.382628 5.783014 4.211389 1.339997 22 C 1.711771 5.983399 10.096756 5.036595 5.778992 23 C 7.455127 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608422 11.058019 5.101998 6.627927 25 C 6.977636 4.985251 6.169041 4.057949 2.083026 26 C 4.699344 8.692029 12.360453 6.455520 7.727467 27 C 4.960114 8.029085 10.981498 4.832876 6.760281 28 C 6.069808 9.960450 13.451353 7.375507 8.767215 29 C 6.275435 9.385616 12.190978 6.000412 7.924862 30 C 6.751811 10.277085 13.379020 7.184304 8.859836 31 C 8.175440 11.663948 14.630043 8.410139 10.109596 32 H 2.791833 2.402989 6.047843 3.294280 4.037422 33 H 3.250121 3.869021 7.398556 2.521120 2.072698 34 H 3.180981 2.292462 6.432270 3.337995 2.055081 35 H 4.379211 4.993511 6.931485 2.496351 5.172693 36 H 4.822947 3.996997 5.440121 3.071897 5.113217 37 H 3.908805 4.693914 7.047905 3.822057 5.900636 38 H 5.136309 4.527640 6.317090 0.971578 2.520607 39 H 6.388350 4.477896 4.487694 2.325495 3.902923 40 H 6.928403 2.574599 2.601858 5.816534 4.980623 41 H 8.294219 5.180873 2.587425 4.749119 5.421276 42 H 5.646098 2.967083 5.842522 4.860729 2.124471 43 H 2.444569 6.785595 11.052641 6.066259 6.574374 44 H 7.932445 5.979880 6.581450 4.657539 3.120478 45 H 4.431104 8.664121 12.603963 6.942979 7.931529 46 H 4.882442 7.410310 10.056504 3.923931 6.133539 47 H 6.770412 10.815436 14.444071 8.406146 9.654995 48 H 7.094786 9.861897 12.302526 6.169308 8.262874 6 7 8 9 10 6 N 0.000000 7 N 5.184386 0.000000 8 N 7.006180 2.252428 0.000000 9 N 7.585507 10.854459 12.937215 0.000000 10 C 3.196763 2.956974 4.400791 10.315121 0.000000 11 C 2.477391 4.453805 5.823919 10.000648 1.553920 12 C 3.553920 2.418860 3.593681 10.379651 1.543397 13 C 4.630217 3.287086 4.147066 11.736170 1.526371 14 C 2.979531 5.374651 6.881588 10.004003 2.538059 15 C 1.293832 4.921072 6.448696 8.841482 2.524844 16 C 5.498285 4.074222 4.237976 12.852510 2.558660 17 C 5.430870 3.614862 4.528188 12.092964 2.539440 18 C 1.375147 6.044668 7.792472 6.845607 4.382218 19 C 6.820973 4.963665 4.701166 14.137753 3.846536 20 C 6.765931 4.582412 4.965907 13.439137 3.828558 21 C 6.060094 2.197217 1.319437 12.415031 3.519541 22 C 2.308266 6.444903 7.889256 7.756888 4.737823 23 C 7.342243 5.152155 5.027063 14.379158 4.311112 24 C 2.445947 6.802138 8.711600 5.379323 5.490852 25 C 6.489446 1.320549 1.351569 11.998586 4.057552 26 C 3.731688 7.951992 9.769113 4.820246 6.768387 27 C 2.814969 6.669875 8.763834 4.822621 5.558772 28 C 4.861301 8.836681 10.742487 3.501494 7.865923 29 C 4.196095 7.698644 9.833914 3.503585 6.848595 30 C 5.051786 8.727477 10.776679 2.586531 7.905570 31 C 6.444746 9.873958 11.947885 1.159155 9.223272 32 H 3.318411 4.921190 5.907135 10.901390 2.133739 33 H 2.985737 2.712147 4.198050 9.402889 2.148450 34 H 3.949839 3.294604 3.911754 10.982007 2.193796 35 H 2.718799 5.308815 7.079722 9.189182 2.805570 36 H 4.010096 5.448748 6.768462 10.944759 2.747875 37 H 3.225057 6.382735 7.832267 10.058272 3.485085 38 H 3.773022 2.024604 4.126107 9.661762 1.926788 39 H 5.186646 3.566817 4.905395 11.372571 2.703401 40 H 7.562740 5.763710 5.178326 14.988796 4.705344 41 H 7.497762 5.193959 5.610063 13.831179 4.698599 42 H 6.362280 3.221417 2.146823 12.977160 3.912267 43 H 3.347241 7.273919 8.612718 7.729489 5.746112 44 H 7.221929 2.096436 2.142938 12.241678 4.891882 45 H 4.092399 8.317084 9.970039 5.620681 7.051862 46 H 2.430335 5.958586 8.112907 5.641334 4.786940 47 H 5.825666 9.765944 11.604319 3.480340 8.839159 48 H 4.823142 7.873810 10.074253 3.484221 7.182977 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868236 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857127 4.479927 17 C 3.532271 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377653 5.854523 4.257443 2.213532 19 C 4.438146 4.369268 2.442874 4.868151 5.811501 20 C 4.706357 4.807471 2.431242 4.633207 6.121750 21 C 4.792508 2.524201 3.430312 5.995376 5.368439 22 C 3.902421 4.462683 6.132465 4.768220 2.429732 23 C 5.048331 5.069753 2.784765 5.167181 6.493389 24 C 4.915481 5.510337 6.982241 5.285711 3.572123 25 C 5.581873 3.462156 4.001741 6.490158 6.151976 26 C 6.145426 6.626768 8.271412 6.570693 4.715974 27 C 5.182513 5.790576 6.990101 5.292963 4.101858 28 C 7.329469 7.762105 9.367879 7.628172 5.958462 29 C 6.539927 7.059212 8.253751 6.554759 5.483567 30 C 7.503859 7.955943 9.365196 7.626031 6.284213 31 C 8.875242 9.282483 10.661049 8.923826 7.692956 32 H 1.090878 2.809428 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158538 2.616616 34 H 2.714766 1.085744 2.893507 4.194698 3.000948 35 H 2.150346 4.149349 3.528132 1.086882 2.712023 36 H 2.164070 4.222768 2.686965 1.088772 3.431148 37 H 2.158397 4.687329 3.998662 1.088525 2.728509 38 H 3.215819 2.421656 2.686494 3.747830 3.732119 39 H 3.706556 3.898861 2.123256 3.543490 4.880037 40 H 5.157411 5.039519 3.415613 5.663733 6.461511 41 H 5.580451 5.721832 3.413911 5.319529 6.971026 42 H 4.941637 2.860260 3.751091 6.231014 5.505668 43 H 4.934560 5.319889 7.125694 5.813686 3.485923 44 H 6.436923 4.441727 4.784912 7.210850 7.007912 45 H 6.334628 6.780290 8.538399 6.894956 4.845077 46 H 4.522987 5.212728 6.146619 4.512200 3.689293 47 H 8.269174 8.652919 10.348887 8.608949 6.854173 48 H 6.998266 7.509577 8.502972 6.866344 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740382 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402222 4.188451 6.811777 4.132509 4.810835 22 C 6.622629 7.216204 1.368392 7.975531 8.487755 23 C 2.358199 2.380525 8.590340 1.383465 1.382244 24 C 7.874279 7.707615 1.466548 9.219141 9.076528 25 C 4.522269 4.151365 7.325857 5.119921 4.784050 26 C 9.083245 9.060685 2.503737 10.444407 10.427695 27 C 8.064128 7.477990 2.472177 9.355001 8.845348 28 C 10.270691 10.044787 3.768999 11.622403 11.422490 29 C 9.377952 8.637869 3.748474 10.650234 9.992447 30 C 10.408264 9.860947 4.259104 11.721395 11.230583 31 C 11.749443 11.073395 5.686460 13.046633 12.431119 32 H 2.760817 3.816945 4.306999 3.974931 4.781504 33 H 4.116698 4.454791 3.602448 5.440109 5.705747 34 H 2.947728 4.203394 4.621957 4.235533 5.205818 35 H 4.576353 3.790143 4.033838 5.595151 4.953751 36 H 3.408792 2.926055 5.315653 4.184067 3.783260 37 H 4.576544 4.561195 4.306016 5.529215 5.512099 38 H 3.955203 2.860591 4.879353 5.003835 4.168830 39 H 3.341527 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858636 8.628146 1.078836 3.401843 41 H 3.827762 2.159721 8.836374 3.390154 1.079580 42 H 3.338377 4.694742 7.039685 4.004232 5.209390 43 H 7.534217 8.247877 2.209274 8.878383 9.507501 44 H 5.391281 4.667082 8.066016 5.860531 5.182448 45 H 9.207993 9.454528 2.733926 10.574684 10.798338 46 H 7.300175 6.520095 2.654665 8.544036 7.873868 47 H 11.200691 11.071992 4.642849 12.562479 12.449446 48 H 9.714033 8.717956 4.613318 10.928721 10.035595 21 22 23 24 25 21 C 0.000000 22 C 6.780116 0.000000 23 C 4.763769 8.794369 0.000000 24 C 7.858176 2.533826 9.730165 0.000000 25 C 2.084631 7.647187 5.213023 8.084671 0.000000 26 C 8.895692 3.025002 11.030071 1.398391 9.195960 27 C 8.066013 3.762966 9.672797 1.398286 7.950445 28 C 9.966157 4.404188 12.122372 2.416914 10.061392 29 C 9.230737 4.943138 10.896709 2.417045 8.932851 30 C 10.122746 5.206366 12.067110 2.792794 9.945852 31 C 11.372004 6.610483 13.330341 4.220170 11.050766 32 H 4.770407 4.224607 4.818663 5.677303 5.910396 33 H 3.242545 3.771770 6.090678 4.619503 3.878425 34 H 2.644511 4.386042 5.191176 5.900044 4.125571 35 H 6.310432 4.835699 5.722509 4.811637 6.487977 36 H 5.977272 5.788440 4.312083 6.337270 6.423217 37 H 6.866093 4.695510 5.916395 5.335350 7.509513 38 H 3.744340 5.583959 5.055363 5.570191 3.224899 39 H 4.676460 7.180695 3.364805 7.310548 4.233852 40 H 4.580511 8.491035 2.155721 9.946745 5.813569 41 H 5.645364 9.351516 2.135856 9.737067 5.297900 42 H 1.077179 6.805466 4.890368 8.200874 3.141137 43 H 7.495841 1.076215 9.760843 2.939876 8.430398 44 H 3.125130 8.496517 5.740719 8.695954 1.076922 45 H 9.011430 2.729078 11.279740 2.155585 9.531888 46 H 7.465820 4.019535 8.764745 2.137951 7.245484 47 H 10.812137 5.065279 13.112439 3.397099 10.965723 48 H 9.583898 5.880745 11.042267 3.397311 9.067700 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111781 8.060188 7.485677 8.364497 33 H 5.684645 4.935801 6.782450 6.166357 6.994878 34 H 6.905684 6.393418 8.135107 7.703925 8.492295 35 H 6.155307 4.567281 7.079532 5.745977 6.908936 36 H 7.641649 6.262169 8.679878 7.488457 8.617487 37 H 6.510023 5.477970 7.585314 6.716413 7.679783 38 H 6.878425 5.241737 7.733334 6.315550 7.492504 39 H 8.692011 6.902660 9.568027 7.970169 9.251654 40 H 11.115089 10.188867 12.341799 11.511516 12.528656 41 H 11.112972 9.373982 12.033269 10.441314 11.732307 42 H 9.172704 8.566237 10.323522 9.787160 10.608018 43 H 2.918232 4.306191 4.251123 5.305738 5.287652 44 H 9.810042 8.420303 10.572999 9.292749 10.339577 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310373 3.326631 0.000000 34 H 9.860001 2.569551 1.773748 0.000000 35 H 8.144499 3.051610 4.221805 4.677291 0.000000 36 H 9.885693 2.507717 4.711253 4.520813 1.771418 37 H 8.978020 2.481676 4.887655 4.824467 1.768631 38 H 8.661090 4.021567 2.530846 3.477145 3.441560 39 H 10.395782 4.260706 4.486809 4.652142 3.443782 40 H 13.880462 4.514211 6.118360 4.702370 6.481141 41 H 12.868364 5.748868 6.554735 6.208339 5.498386 42 H 11.904136 4.686799 3.636815 2.543240 6.701914 43 H 6.621748 5.159313 4.589515 5.146977 5.893660 44 H 11.355605 6.844793 4.764702 5.173443 7.097979 45 H 4.571688 6.838856 5.868008 6.893409 6.637262 46 H 4.588434 5.533691 4.471797 5.918440 3.687680 47 H 2.665327 8.940388 7.657948 8.959194 8.104037 48 H 2.666965 8.006620 6.669941 8.255142 5.947858 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785408 0.000000 39 H 3.030771 4.588933 2.400734 0.000000 40 H 5.012733 6.203720 5.973797 4.938234 0.000000 41 H 4.425030 6.191361 4.726528 2.496964 4.284237 42 H 6.213073 6.990964 4.555223 5.339204 4.216697 43 H 6.831242 5.669363 6.558957 8.232600 9.327569 44 H 7.099282 8.264028 3.743433 4.593969 6.582517 45 H 7.975067 6.751365 7.385608 9.197424 11.158005 46 H 5.407615 4.834137 4.361554 5.890320 9.428235 47 H 9.673616 8.510771 8.750579 10.620955 13.245273 48 H 7.710672 7.101415 6.423397 7.945950 11.846187 41 42 43 44 45 41 H 0.000000 42 H 6.129730 0.000000 43 H 10.390225 7.451952 0.000000 44 H 5.497810 4.153381 9.283173 0.000000 45 H 11.556153 9.167822 2.260235 10.223852 0.000000 46 H 8.356568 8.027095 4.769046 7.687933 4.279918 47 H 13.081597 11.124385 4.703258 11.485177 2.451355 48 H 10.378808 10.227647 6.322887 9.316528 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2474695763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2076376509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3323 2919. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003435 -0.000002058 2 9 0.000000206 -0.000003810 -0.000001301 3 9 0.000000318 -0.000000416 -0.000001613 4 8 -0.000000110 0.000001500 0.000000533 5 7 -0.000000984 -0.000001944 0.000002918 6 7 0.000000278 0.000000222 -0.000001272 7 7 -0.000001004 -0.000000211 0.000003916 8 7 -0.000001517 -0.000002651 0.000004875 9 7 -0.000000293 0.000005628 0.000001804 10 6 0.000000053 -0.000000373 -0.000000108 11 6 0.000000564 -0.000000746 -0.000002164 12 6 -0.000000384 -0.000002083 0.000001217 13 6 0.000000127 -0.000000412 -0.000000540 14 6 0.000000927 0.000001104 -0.000003438 15 6 0.000000388 -0.000001071 -0.000001831 16 6 0.000000240 -0.000002060 -0.000001230 17 6 0.000000133 0.000001347 -0.000000367 18 6 0.000000344 -0.000000555 -0.000001032 19 6 0.000000169 -0.000002171 -0.000001580 20 6 0.000000202 0.000001342 -0.000000722 21 6 -0.000000891 -0.000003190 0.000003491 22 6 0.000000200 -0.000002557 -0.000001418 23 6 0.000000451 -0.000000423 -0.000001064 24 6 0.000000098 0.000000730 -0.000000516 25 6 -0.000001161 -0.000000656 0.000005176 26 6 0.000000109 0.000000123 -0.000000382 27 6 0.000000088 0.000002662 0.000000117 28 6 0.000000005 0.000001362 0.000000153 29 6 0.000000014 0.000003978 0.000000620 30 6 -0.000000104 0.000003284 0.000000757 31 6 -0.000000058 0.000004659 0.000001235 32 1 0.000000661 -0.000002047 -0.000002775 33 1 -0.000000487 -0.000001726 0.000001708 34 1 -0.000000262 -0.000003424 0.000000587 35 1 0.000000784 0.000002340 -0.000002789 36 1 0.000000976 0.000001345 -0.000003710 37 1 0.000001269 0.000000744 -0.000004834 38 1 -0.000000409 0.000001507 0.000001909 39 1 0.000000091 0.000002676 0.000000035 40 1 0.000000400 -0.000003514 -0.000001912 41 1 0.000000239 0.000002685 -0.000000538 42 1 -0.000000893 -0.000004703 0.000002776 43 1 0.000000217 -0.000003517 -0.000001372 44 1 -0.000001612 0.000000360 0.000006247 45 1 0.000000155 -0.000001413 -0.000000757 46 1 0.000000109 0.000003204 -0.000000027 47 1 -0.000000037 0.000000830 0.000000252 48 1 -0.000000059 0.000005474 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000035 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.96D-11 DEPred=-1.02D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.23764396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32851 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12706 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24634 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94663 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 0.00000 -0.00003 -0.00003 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27818 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27089 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88052 D67 -0.17793 -0.00000 0.00000 -0.00003 -0.00003 -0.17795 D68 2.97348 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 -0.00003 -0.00003 -3.03717 D90 0.10465 -0.00000 0.00000 -0.00003 -0.00003 0.10462 D91 0.11002 -0.00000 0.00000 -0.00004 -0.00004 0.10998 D92 -3.03137 -0.00000 0.00000 -0.00004 -0.00004 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.962448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589717 2.604820 2 9 0 -3.553216 -0.922593 1.742782 3 9 0 -6.929466 -0.949149 -1.488824 4 8 0 -0.781924 0.296183 -1.225484 5 7 0 -2.162973 1.985911 0.796604 6 7 0 1.557652 -1.052113 0.242966 7 7 0 -1.952314 2.722408 -0.314876 8 7 0 -3.770023 3.465080 0.788664 9 7 0 8.637567 0.813678 -1.740353 10 6 0 -1.499930 -0.193387 -0.121936 11 6 0 -0.867507 -1.557386 0.270767 12 6 0 -1.362017 0.809636 1.042967 13 6 0 -2.968106 -0.399163 -0.485150 14 6 0 -0.773075 -2.484138 -0.937952 15 6 0 0.486265 -1.378403 0.890782 16 6 0 -3.928670 -0.756614 0.453163 17 6 0 -3.409641 -0.235971 -1.795241 18 6 0 2.649082 -0.943728 1.072460 19 6 0 -5.261913 -0.947342 0.151705 20 6 0 -4.738700 -0.418092 -2.151157 21 6 0 -3.256424 2.432405 1.429532 22 6 0 2.388547 -1.197883 2.391560 23 6 0 -5.642523 -0.770705 -1.166593 24 6 0 3.943396 -0.573155 0.490919 25 6 0 -2.940971 3.596736 -0.270617 26 6 0 5.117476 -0.564207 1.250493 27 6 0 4.009615 -0.218101 -0.859916 28 6 0 6.324770 -0.207223 0.682289 29 6 0 5.212694 0.139685 -1.438550 30 6 0 6.379303 0.147856 -0.669339 31 6 0 7.625305 0.515413 -1.260767 32 1 0 -1.527374 -1.994833 1.021253 33 1 0 -0.315937 1.101870 1.117543 34 1 0 -1.683439 0.381063 1.987346 35 1 0 -0.090132 -2.060870 -1.669898 36 1 0 -1.751061 -2.613702 -1.398582 37 1 0 -0.399887 -3.460438 -0.633889 38 1 0 -1.005496 1.237558 -1.313762 39 1 0 -2.679805 0.034332 -2.543593 40 1 0 -5.973246 -1.219442 0.915808 41 1 0 -5.075231 -0.290674 -3.168999 42 1 0 -3.627221 1.983660 2.335872 43 1 0 3.062514 -1.175377 3.230308 44 1 0 -3.059321 4.354103 -1.027023 45 1 0 5.093029 -0.845627 2.293875 46 1 0 3.100960 -0.226693 -1.443274 47 1 0 7.228198 -0.204230 1.274661 48 1 0 5.256841 0.414195 -2.482585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531195 4.239820 6.277935 0.000000 5 N 4.945543 3.359676 6.046257 2.975116 0.000000 6 N 2.557851 5.327963 8.662613 3.073738 4.835199 7 N 5.860520 4.481392 6.295278 2.843516 1.349886 8 N 7.010920 4.495444 5.886803 4.798691 2.184174 9 N 9.332349 12.796955 15.668547 9.447736 11.156251 10 C 3.792625 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549318 2.879533 6.363944 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824838 14 C 3.953266 4.165805 6.368736 2.795163 4.992177 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204053 1.353378 3.579548 3.718635 3.279800 17 C 6.195072 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238451 9.915079 4.311581 5.640457 19 C 6.511875 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125909 4.593788 21 C 5.787716 3.382635 5.782988 4.211378 1.339997 22 C 1.711771 5.983413 10.096762 5.036579 5.778993 23 C 7.455132 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608446 11.058023 5.102003 6.627971 25 C 6.977609 4.985273 6.169051 4.057943 2.083026 26 C 4.699344 8.692047 12.360455 6.455513 7.727487 27 C 4.960116 8.029119 10.981505 4.832906 6.760367 28 C 6.069808 9.960472 13.451356 7.375509 8.767251 29 C 6.275436 9.385652 12.190986 6.000444 7.924955 30 C 6.751812 10.277116 13.379026 7.184322 8.859905 31 C 8.175441 11.663982 14.630048 8.410161 10.109674 32 H 2.791835 2.402985 6.047854 3.294280 4.037422 33 H 3.250086 3.869024 7.398554 2.521122 2.072697 34 H 3.180973 2.292465 6.432265 3.337995 2.055081 35 H 4.379222 4.993497 6.931465 2.496354 5.172692 36 H 4.822955 3.996972 5.440107 3.071909 5.113214 37 H 3.908825 4.693900 7.047900 3.822060 5.900636 38 H 5.136276 4.527647 6.317100 0.971578 2.520601 39 H 6.388343 4.477896 4.487694 2.325495 3.902908 40 H 6.928412 2.574598 2.601859 5.816535 4.980631 41 H 8.294220 5.180873 2.587424 4.749119 5.421263 42 H 5.646099 2.967076 5.842474 4.860715 2.124471 43 H 2.444568 6.785611 11.052650 6.066241 6.574373 44 H 7.932415 5.979905 6.581471 4.657535 3.120478 45 H 4.431104 8.664132 12.603965 6.942961 7.931519 46 H 4.882445 7.410349 10.056514 3.923980 6.133650 47 H 6.770411 10.815455 14.444072 8.406141 9.655017 48 H 7.094787 9.861938 12.302535 6.169353 8.262990 6 7 8 9 10 6 N 0.000000 7 N 5.184405 0.000000 8 N 7.006207 2.252428 0.000000 9 N 7.585508 10.854530 12.937317 0.000000 10 C 3.196775 2.956981 4.400783 10.315150 0.000000 11 C 2.477391 4.453809 5.823915 10.000649 1.553921 12 C 3.553952 2.418860 3.593681 10.379719 1.543397 13 C 4.630224 3.287100 4.147053 11.736190 1.526371 14 C 2.979522 5.374657 6.881576 10.003981 2.538059 15 C 1.293832 4.921070 6.448701 8.841483 2.524843 16 C 5.498293 4.074244 4.237975 12.852535 2.558660 17 C 5.430872 3.614870 4.528158 12.092973 2.539441 18 C 1.375147 6.044675 7.792499 6.845608 4.382225 19 C 6.820980 4.963689 4.701162 14.137773 3.846536 20 C 6.765932 4.582424 4.965874 13.439142 3.828558 21 C 6.060126 2.197218 1.319437 12.415131 3.519532 22 C 2.308266 6.444885 7.889264 7.756890 4.737819 23 C 7.342245 5.152174 5.027043 14.379168 4.311112 24 C 2.445947 6.802164 8.711649 5.379324 5.490866 25 C 6.489466 1.320549 1.351569 11.998670 4.057553 26 C 3.731690 7.951990 9.769139 4.820246 6.768392 27 C 2.814968 6.669952 8.763926 4.822622 5.558805 28 C 4.861303 8.836697 10.742532 3.501494 7.865934 29 C 4.196094 7.698730 9.834019 3.503585 6.848630 30 C 5.051787 8.727532 10.776761 2.586531 7.905594 31 C 6.444747 9.874022 11.947979 1.159155 9.223299 32 H 3.318409 4.921197 5.907133 10.901387 2.133739 33 H 2.985777 2.712139 4.198052 9.402971 2.148451 34 H 3.949877 3.294604 3.911756 10.982079 2.193796 35 H 2.718792 5.308818 7.079707 9.189163 2.805569 36 H 4.010090 5.448761 6.768445 10.944740 2.747876 37 H 3.225037 6.382741 7.832259 10.058226 3.485085 38 H 3.773025 2.024603 4.126095 9.661797 1.926789 39 H 5.186647 3.566815 4.905359 11.372576 2.703402 40 H 7.562747 5.763736 5.178330 14.988817 4.705343 41 H 7.497761 5.193966 5.610023 13.831177 4.698599 42 H 6.362317 3.221417 2.146823 12.977269 3.912252 43 H 3.347241 7.273896 8.612725 7.729491 5.746107 44 H 7.221944 2.096436 2.142937 12.241758 4.891885 45 H 4.092403 8.317050 9.970033 5.620680 7.051856 46 H 2.430334 5.958696 8.113023 5.641334 4.786986 47 H 5.825667 9.765943 11.604348 3.480340 8.839164 48 H 4.823141 7.873927 10.074386 3.484222 7.183021 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857113 4.479931 17 C 3.532276 3.652599 1.392092 3.569409 4.868055 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369269 2.442875 4.868137 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792504 2.524201 3.430294 5.995364 5.368448 22 C 3.902421 4.462686 6.132466 4.768223 2.429732 23 C 5.048332 5.069750 2.784765 5.167171 6.493392 24 C 4.915482 5.510378 6.982251 5.285700 3.572124 25 C 5.581874 3.462156 4.001746 6.490157 6.151976 26 C 6.145428 6.626790 8.271416 6.570694 4.715975 27 C 5.182513 5.790650 6.990123 5.292933 4.101858 28 C 7.329471 7.762138 9.367887 7.628167 5.958463 29 C 6.539927 7.059290 8.253775 6.554729 5.483567 30 C 7.503860 7.956003 9.365213 7.626013 6.284214 31 C 8.875243 9.282548 10.661068 8.923805 7.692957 32 H 1.090878 2.809424 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714770 1.085744 2.893504 4.194700 3.000965 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421651 2.686501 3.747835 3.732106 39 H 3.706563 3.898855 2.123257 3.543499 4.880036 40 H 5.157408 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721826 3.413911 5.319530 6.971027 42 H 4.941629 2.860260 3.751060 6.230994 5.505681 43 H 4.934560 5.319889 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784922 7.210852 7.007909 45 H 6.334632 6.780287 8.538396 6.894970 4.845080 46 H 4.522986 5.212824 6.146650 4.512156 3.689293 47 H 8.269176 8.652942 10.348891 8.608950 6.854174 48 H 6.998265 7.509672 8.503002 6.866303 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740383 0.000000 19 C 1.380141 2.779848 7.964398 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402213 4.188420 6.811812 4.132495 4.810801 22 C 6.622637 7.216201 1.368392 7.975540 8.487755 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874294 7.707618 1.466548 9.219153 9.076529 25 C 4.522286 4.151358 7.325869 5.119939 4.784047 26 C 9.083255 9.060682 2.503737 10.444416 10.427692 27 C 8.064152 7.478002 2.472177 9.355020 8.845355 28 C 10.270705 10.044787 3.769000 11.622415 11.422489 29 C 9.377978 8.637882 3.748474 10.650254 9.992455 30 C 10.408285 9.860954 4.259105 11.721411 11.230586 31 C 11.749466 11.073404 5.686460 13.046651 12.431123 32 H 2.760821 3.816957 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602477 5.440110 5.705744 34 H 2.947727 4.203388 4.621994 4.235530 5.205812 35 H 4.576336 3.790133 4.033836 5.595132 4.953737 36 H 3.408771 2.926061 5.315649 4.184044 3.783260 37 H 4.576533 4.561200 4.306004 5.529204 5.512101 38 H 3.955211 2.860598 4.879345 5.003845 4.168838 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338348 4.694699 7.039729 4.004195 5.209340 43 H 7.534226 8.247874 2.209275 8.878394 9.507501 44 H 5.391303 4.667082 8.066021 5.860557 5.182454 45 H 9.207997 9.454520 2.733927 10.574689 10.798332 46 H 7.300205 6.520115 2.654666 8.544058 7.873880 47 H 11.200701 11.071989 4.642849 12.562488 12.449442 48 H 9.714064 8.717974 4.613319 10.928744 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763743 8.794374 0.000000 24 C 7.858231 2.533826 9.730170 0.000000 25 C 2.084631 7.647177 5.213032 8.084703 0.000000 26 C 8.895726 3.025001 11.030074 1.398391 9.195966 27 C 8.066107 3.762968 9.672807 1.398285 7.950528 28 C 9.966208 4.404188 12.122376 2.416914 10.061416 29 C 9.230841 4.943140 10.896720 2.417045 8.932945 30 C 10.122829 5.206367 12.067118 2.792795 9.945917 31 C 11.372097 6.610485 13.330350 4.220170 11.050843 32 H 4.770403 4.224607 4.818673 5.677301 5.910400 33 H 3.242549 3.771765 6.090677 4.619554 3.878421 34 H 2.644512 4.386060 5.191171 5.900093 4.125571 35 H 6.310420 4.835704 5.722490 4.811629 6.487972 36 H 5.977253 5.788443 4.312069 6.337262 6.423218 37 H 6.866084 4.695515 5.916390 5.335326 7.509512 38 H 3.744329 5.583933 5.055373 5.570196 3.224893 39 H 4.676426 7.180687 3.364805 7.310546 4.233834 40 H 4.580504 8.491048 2.155722 9.946758 5.813593 41 H 5.645326 9.351514 2.135856 9.737064 5.297890 42 H 1.077179 6.805496 4.890321 8.200938 3.141137 43 H 7.495857 1.076215 9.760849 2.939877 8.430384 44 H 3.125130 8.496500 5.740738 8.695979 1.076922 45 H 9.011435 2.729075 11.279740 2.155586 9.531861 46 H 7.465933 4.019538 8.764759 2.137951 7.245596 47 H 10.812175 5.065278 13.112440 3.397100 10.965729 48 H 9.584024 5.880748 11.042281 3.397311 9.067827 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111778 8.060188 7.485674 8.364495 33 H 5.684669 4.935895 6.782489 6.166455 6.994950 34 H 6.905717 6.393494 8.135150 7.704004 8.492360 35 H 6.155312 4.567252 7.079531 5.745948 6.908921 36 H 7.641651 6.262145 8.679875 7.488432 8.617472 37 H 6.510019 5.477915 7.585298 6.716355 7.679744 38 H 6.878412 5.241780 7.733332 6.315598 7.492529 39 H 8.692003 6.902668 9.568021 7.970179 9.251657 40 H 11.115101 10.188886 12.341812 11.511537 12.528674 41 H 11.112966 9.373983 12.033263 10.441315 11.732305 42 H 9.172753 8.566334 10.323587 9.787267 10.608110 43 H 2.918230 4.306194 4.251122 5.305742 5.287654 44 H 9.810038 8.420381 10.573013 9.292841 10.339636 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310451 3.326624 0.000000 34 H 9.860071 2.569548 1.773748 0.000000 35 H 8.144482 3.051610 4.221818 4.677297 0.000000 36 H 9.885676 2.507716 4.711258 4.520808 1.771418 37 H 8.977977 2.481677 4.887660 4.824470 1.768631 38 H 8.661122 4.021567 2.530840 3.477140 3.441562 39 H 10.395786 4.260720 4.486806 4.652137 3.443780 40 H 13.880482 4.514214 6.118361 4.702367 6.481120 41 H 12.868362 5.748883 6.554732 6.208332 5.498374 42 H 11.904238 4.686789 3.636823 2.543241 6.701897 43 H 6.621751 5.159313 4.589505 5.146992 5.893666 44 H 11.355677 6.844800 4.764697 5.173443 7.097975 45 H 4.571688 6.838858 5.867999 6.893421 6.637279 46 H 4.588434 5.533687 4.471918 5.918530 3.687632 47 H 2.665328 8.940387 7.657973 8.959228 8.104042 48 H 2.666965 8.006615 6.670058 8.255233 5.947817 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923680 4.785411 0.000000 39 H 3.030792 4.588944 2.400738 0.000000 40 H 5.012705 6.203705 5.973807 4.938234 0.000000 41 H 4.425036 6.191367 4.726535 2.496964 4.284237 42 H 6.213040 6.990949 4.555210 5.339163 4.216667 43 H 6.831246 5.669369 6.558928 8.232591 9.327584 44 H 7.099289 8.264030 3.743430 4.593957 6.582549 45 H 7.975080 6.751383 7.385575 9.197411 11.158013 46 H 5.407580 4.834060 4.361627 5.890337 9.428257 47 H 9.673618 8.510766 8.750566 10.620946 13.245285 48 H 7.710637 7.101340 6.423468 7.945966 11.846211 41 42 43 44 45 41 H 0.000000 42 H 6.129677 0.000000 43 H 10.390223 7.451985 0.000000 44 H 5.497809 4.153381 9.283150 0.000000 45 H 11.556145 9.167845 2.260228 10.223814 0.000000 46 H 8.356573 8.027205 4.769051 7.688044 4.279919 47 H 13.081589 11.124440 4.703255 11.485173 2.451354 48 H 10.378811 10.227772 6.322891 9.316656 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462824511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064505225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2327 2220. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000003493 -0.000002184 2 9 0.000000207 -0.000003794 -0.000001456 3 9 0.000000526 -0.000000408 -0.000001494 4 8 -0.000000008 0.000001409 0.000000539 5 7 -0.000000528 -0.000001877 0.000002871 6 7 0.000000460 0.000000233 -0.000001371 7 7 -0.000001063 -0.000000342 0.000004060 8 7 -0.000001118 -0.000002325 0.000005040 9 7 -0.000000187 0.000005713 0.000001741 10 6 -0.000000005 -0.000000398 -0.000000336 11 6 0.000000463 -0.000000651 -0.000002093 12 6 -0.000000411 -0.000001857 0.000001321 13 6 0.000000156 -0.000000355 -0.000000664 14 6 0.000000921 0.000000988 -0.000003480 15 6 0.000000398 -0.000001170 -0.000001608 16 6 0.000000112 -0.000002185 -0.000000971 17 6 0.000000175 0.000001279 -0.000000333 18 6 0.000000073 -0.000000609 -0.000001065 19 6 0.000000582 -0.000002124 -0.000001293 20 6 0.000000241 0.000001332 -0.000000649 21 6 -0.000001202 -0.000003401 0.000003432 22 6 0.000000356 -0.000002541 -0.000001415 23 6 0.000000029 -0.000000375 -0.000001586 24 6 0.000000254 0.000000773 -0.000000363 25 6 -0.000001622 -0.000000754 0.000005059 26 6 0.000000113 0.000000044 -0.000000355 27 6 0.000000085 0.000002770 -0.000000093 28 6 0.000000008 0.000001329 0.000000258 29 6 -0.000000053 0.000003968 0.000000642 30 6 -0.000000005 0.000003332 0.000000623 31 6 -0.000000299 0.000004540 0.000001405 32 1 0.000000592 -0.000001994 -0.000002805 33 1 -0.000000532 -0.000001715 0.000001730 34 1 -0.000000303 -0.000003542 0.000000618 35 1 0.000000836 0.000002388 -0.000002827 36 1 0.000001026 0.000001379 -0.000003642 37 1 0.000001269 0.000000782 -0.000004818 38 1 -0.000000474 0.000001523 0.000001827 39 1 0.000000077 0.000002649 0.000000096 40 1 0.000000283 -0.000003507 -0.000001926 41 1 0.000000234 0.000002669 -0.000000533 42 1 -0.000000878 -0.000004642 0.000002813 43 1 0.000000224 -0.000003491 -0.000001377 44 1 -0.000001543 0.000000342 0.000006209 45 1 0.000000131 -0.000001424 -0.000000834 46 1 0.000000119 0.000003200 0.000000026 47 1 -0.000000029 0.000000835 0.000000229 48 1 -0.000000057 0.000005498 0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000047 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 4.55D-11 DEPred=-1.96D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.05900902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 -0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 -0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32851 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24634 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 -0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 -0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85362 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00002 0.00002 -3.03715 D90 0.10462 0.00000 0.00000 0.00003 0.00003 0.10464 D91 0.10998 0.00000 0.00000 0.00003 0.00003 0.11001 D92 -3.03141 0.00000 0.00000 0.00003 0.00003 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.888109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589765 2.604813 2 9 0 -3.553205 -0.922554 1.742792 3 9 0 -6.929480 -0.949128 -1.488788 4 8 0 -0.781924 0.296149 -1.225512 5 7 0 -2.162940 1.985911 0.796576 6 7 0 1.557644 -1.052125 0.242966 7 7 0 -1.952305 2.722384 -0.314924 8 7 0 -3.769968 3.465104 0.788660 9 7 0 8.637542 0.813760 -1.740321 10 6 0 -1.499926 -0.193402 -0.121952 11 6 0 -0.867514 -1.557403 0.270761 12 6 0 -1.361991 0.809632 1.042939 13 6 0 -2.968106 -0.399168 -0.485153 14 6 0 -0.773086 -2.484165 -0.937951 15 6 0 0.486258 -1.378428 0.890778 16 6 0 -3.928668 -0.756592 0.453175 17 6 0 -3.409649 -0.235996 -1.795243 18 6 0 2.649073 -0.943748 1.072462 19 6 0 -5.261914 -0.947310 0.151729 20 6 0 -4.738712 -0.418109 -2.151146 21 6 0 -3.256366 2.432432 1.429530 22 6 0 2.388540 -1.197923 2.391557 23 6 0 -5.642533 -0.770693 -1.166570 24 6 0 3.943385 -0.573157 0.490926 25 6 0 -2.940948 3.596727 -0.270651 26 6 0 5.117470 -0.564244 1.250492 27 6 0 4.009595 -0.218049 -0.859895 28 6 0 6.324761 -0.207239 0.682295 29 6 0 5.212670 0.139757 -1.438523 30 6 0 6.379285 0.147896 -0.669319 31 6 0 7.625283 0.515476 -1.260739 32 1 0 -1.527387 -1.994839 1.021249 33 1 0 -0.315907 1.101856 1.117500 34 1 0 -1.683405 0.381069 1.987327 35 1 0 -0.090136 -2.060909 -1.669897 36 1 0 -1.751072 -2.613722 -1.398584 37 1 0 -0.399910 -3.460466 -0.633879 38 1 0 -1.005499 1.237521 -1.313805 39 1 0 -2.679814 0.034285 -2.543605 40 1 0 -5.973247 -1.219387 0.915841 41 1 0 -5.075249 -0.290706 -3.168989 42 1 0 -3.627141 1.983711 2.335891 43 1 0 3.062507 -1.175423 3.230306 44 1 0 -3.059309 4.354081 -1.027068 45 1 0 5.093029 -0.845709 2.293863 46 1 0 3.100936 -0.226617 -1.443247 47 1 0 7.228193 -0.204271 1.274660 48 1 0 5.256812 0.414310 -2.482547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531216 4.239819 6.277935 0.000000 5 N 4.945562 3.359662 6.046259 2.975121 0.000000 6 N 2.557852 5.327949 8.662612 3.073735 4.835172 7 N 5.860551 4.481367 6.295254 2.843516 1.349886 8 N 7.010932 4.495431 5.886826 4.798706 2.184174 9 N 9.332348 12.796921 15.668543 9.447714 11.156173 10 C 3.792637 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549338 2.879528 6.363946 2.397085 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824841 14 C 3.953256 4.165821 6.368747 2.795158 4.992179 15 C 1.744967 4.153433 7.799987 2.981808 4.283211 16 C 5.204049 1.353377 3.579548 3.718635 3.279793 17 C 6.195074 3.606891 3.604398 2.740932 3.634375 18 C 2.534874 6.238433 9.915075 4.311586 5.640433 19 C 6.511867 2.334905 2.339247 4.849051 4.315467 20 C 7.345989 4.101542 2.349503 4.125909 4.593798 21 C 5.787723 3.382629 5.783017 4.211392 1.339997 22 C 1.711771 5.983398 10.096755 5.036595 5.778990 23 C 7.455126 3.585072 1.338617 4.976660 4.853903 24 C 3.973641 7.608423 11.058020 5.101999 6.627930 25 C 6.977634 4.985250 6.169039 4.057951 2.083026 26 C 4.699344 8.692027 12.360452 6.455519 7.727464 27 C 4.960115 8.029088 10.981500 4.832880 6.760290 28 C 6.069808 9.960449 13.451353 7.375507 8.767214 29 C 6.275435 9.385619 12.190981 6.000416 7.924871 30 C 6.751811 10.277086 13.379022 7.184306 8.859840 31 C 8.175440 11.663950 14.630044 8.410141 10.109601 32 H 2.791833 2.402989 6.047842 3.294279 4.037422 33 H 3.250119 3.869021 7.398555 2.521120 2.072698 34 H 3.180978 2.292462 6.432270 3.337995 2.055081 35 H 4.379212 4.993511 6.931485 2.496351 5.172694 36 H 4.822947 3.996997 5.440122 3.071897 5.113218 37 H 3.908806 4.693915 7.047906 3.822057 5.900636 38 H 5.136309 4.527640 6.317088 0.971578 2.520609 39 H 6.388349 4.477896 4.487694 2.325495 3.902924 40 H 6.928402 2.574599 2.601857 5.816534 4.980622 41 H 8.294218 5.180873 2.587425 4.749119 5.421276 42 H 5.646094 2.967088 5.842529 4.860732 2.124471 43 H 2.444569 6.785594 11.052641 6.066259 6.574372 44 H 7.932443 5.979878 6.581446 4.657540 3.120478 45 H 4.431104 8.664118 12.603962 6.942976 7.931521 46 H 4.882443 7.410314 10.056507 3.923938 6.133553 47 H 6.770412 10.815434 14.444070 8.406144 9.654991 48 H 7.094786 9.861901 12.302529 6.169314 8.262887 6 7 8 9 10 6 N 0.000000 7 N 5.184390 0.000000 8 N 7.006182 2.252428 0.000000 9 N 7.585507 10.854468 12.937221 0.000000 10 C 3.196764 2.956973 4.400792 10.315123 0.000000 11 C 2.477391 4.453805 5.823920 10.000648 1.553920 12 C 3.553922 2.418860 3.593682 10.379654 1.543397 13 C 4.630218 3.287083 4.147069 11.736171 1.526371 14 C 2.979531 5.374650 6.881590 10.004001 2.538059 15 C 1.293832 4.921073 6.448697 8.841482 2.524844 16 C 5.498285 4.074219 4.237978 12.852512 2.558660 17 C 5.430870 3.614859 4.528192 12.092966 2.539440 18 C 1.375147 6.044671 7.792472 6.845607 4.382219 19 C 6.820973 4.963661 4.701168 14.137755 3.846535 20 C 6.765932 4.582409 4.965911 13.439139 3.828558 21 C 6.060096 2.197217 1.319437 12.415035 3.519543 22 C 2.308266 6.444903 7.889254 7.756889 4.737822 23 C 7.342243 5.152151 5.027066 14.379160 4.311112 24 C 2.445947 6.802142 8.711602 5.379323 5.490853 25 C 6.489449 1.320549 1.351569 11.998595 4.057552 26 C 3.731689 7.951991 9.769109 4.820246 6.768386 27 C 2.814969 6.669887 8.763844 4.822621 5.558776 28 C 4.861302 8.836683 10.742485 3.501494 7.865922 29 C 4.196095 7.698656 9.833925 3.503585 6.848599 30 C 5.051786 8.727484 10.776684 2.586531 7.905572 31 C 6.444746 9.873966 11.947891 1.159155 9.223274 32 H 3.318411 4.921189 5.907135 10.901390 2.133738 33 H 2.985739 2.712148 4.198049 9.402893 2.148450 34 H 3.949840 3.294604 3.911754 10.982009 2.193796 35 H 2.718798 5.308815 7.079724 9.189181 2.805570 36 H 4.010096 5.448747 6.768465 10.944758 2.747875 37 H 3.225055 6.382735 7.832269 10.058269 3.485085 38 H 3.773025 2.024605 4.126109 9.661767 1.926788 39 H 5.186647 3.566814 4.905400 11.372573 2.703401 40 H 7.562741 5.763706 5.178327 14.988797 4.705344 41 H 7.497763 5.193956 5.610067 13.831181 4.698599 42 H 6.362281 3.221417 2.146823 12.977162 3.912270 43 H 3.347241 7.273919 8.612715 7.729489 5.746112 44 H 7.221932 2.096436 2.142938 12.241689 4.891882 45 H 4.092400 8.317078 9.970029 5.620681 7.051859 46 H 2.430335 5.958604 8.112924 5.641334 4.786946 47 H 5.825666 9.765943 11.604312 3.480340 8.839158 48 H 4.823142 7.873828 10.074269 3.484221 7.182982 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845097 2.480494 0.000000 16 C 3.169422 3.064100 1.389564 3.857127 4.479927 17 C 3.532271 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377653 5.854523 4.257443 2.213532 19 C 4.438146 4.369268 2.442874 4.868151 5.811501 20 C 4.706357 4.807471 2.431242 4.633208 6.121750 21 C 4.792509 2.524201 3.430315 5.995379 5.368439 22 C 3.902421 4.462681 6.132465 4.768220 2.429731 23 C 5.048331 5.069753 2.784766 5.167181 6.493389 24 C 4.915481 5.510338 6.982242 5.285711 3.572123 25 C 5.581874 3.462156 4.001740 6.490158 6.151977 26 C 6.145426 6.626765 8.271412 6.570695 4.715974 27 C 5.182513 5.790582 6.990104 5.292959 4.101858 28 C 7.329470 7.762103 9.367879 7.628173 5.958462 29 C 6.539927 7.059218 8.253754 6.554756 5.483567 30 C 7.503859 7.955946 9.365197 7.626030 6.284213 31 C 8.875242 9.282486 10.661051 8.923825 7.692956 32 H 1.090878 2.809428 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158538 2.616616 34 H 2.714765 1.085744 2.893507 4.194698 3.000947 35 H 2.150346 4.149349 3.528132 1.086882 2.712023 36 H 2.164070 4.222769 2.686965 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686493 3.747830 3.732120 39 H 3.706556 3.898861 2.123256 3.543490 4.880037 40 H 5.157411 5.039519 3.415613 5.663733 6.461511 41 H 5.580451 5.721832 3.413911 5.319529 6.971026 42 H 4.941639 2.860260 3.751096 6.231017 5.505668 43 H 4.934560 5.319887 7.125693 5.813686 3.485923 44 H 6.436923 4.441727 4.784910 7.210850 7.007913 45 H 6.334629 6.780283 8.538397 6.894959 4.845077 46 H 4.522986 5.212739 6.146624 4.512194 3.689293 47 H 8.269175 8.652916 10.348886 8.608951 6.854174 48 H 6.998266 7.509586 8.502976 6.866339 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740383 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402225 4.188456 6.811777 4.132512 4.810839 22 C 6.622629 7.216203 1.368392 7.975530 8.487755 23 C 2.358200 2.380525 8.590340 1.383466 1.382244 24 C 7.874280 7.707616 1.466548 9.219141 9.076529 25 C 4.522267 4.151364 7.325859 5.119918 4.784049 26 C 9.083244 9.060684 2.503737 10.444407 10.427694 27 C 8.064130 7.477993 2.472177 9.355003 8.845350 28 C 10.270691 10.044788 3.768999 11.622403 11.422490 29 C 9.377954 8.637872 3.748474 10.650237 9.992450 30 C 10.408265 9.860949 4.259104 11.721396 11.230585 31 C 11.749444 11.073397 5.686460 13.046634 12.431121 32 H 2.760817 3.816944 4.306999 3.974930 4.781503 33 H 4.116698 4.454791 3.602448 5.440109 5.705747 34 H 2.947728 4.203394 4.621957 4.235533 5.205818 35 H 4.576353 3.790143 4.033838 5.595151 4.953751 36 H 3.408793 2.926055 5.315652 4.184067 3.783261 37 H 4.576544 4.561196 4.306015 5.529215 5.512100 38 H 3.955202 2.860589 4.879355 5.003833 4.168828 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858635 8.628146 1.078836 3.401843 41 H 3.827762 2.159721 8.836375 3.390154 1.079580 42 H 3.338383 4.694748 7.039683 4.004239 5.209398 43 H 7.534216 8.247877 2.209274 8.878382 9.507501 44 H 5.391279 4.667080 8.066018 5.860527 5.182446 45 H 9.207990 9.454526 2.733926 10.574682 10.798337 46 H 7.300179 6.520100 2.654665 8.544039 7.873872 47 H 11.200689 11.071991 4.642849 12.562478 12.449445 48 H 9.714037 8.717960 4.613319 10.928725 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780113 0.000000 23 C 4.763773 8.794369 0.000000 24 C 7.858177 2.533826 9.730166 0.000000 25 C 2.084631 7.647186 5.213021 8.084675 0.000000 26 C 8.895687 3.025002 11.030071 1.398391 9.195958 27 C 8.066022 3.762966 9.672799 1.398286 7.950458 28 C 9.966154 4.404188 12.122372 2.416914 10.061393 29 C 9.230745 4.943138 10.896711 2.417045 8.932864 30 C 10.122749 5.206366 12.067111 2.792794 9.945859 31 C 11.372007 6.610483 13.330343 4.220169 11.050775 32 H 4.770408 4.224607 4.818662 5.677303 5.910395 33 H 3.242544 3.771768 6.090678 4.619505 3.878425 34 H 2.644510 4.386040 5.191177 5.900044 4.125571 35 H 6.310434 4.835700 5.722509 4.811637 6.487978 36 H 5.977275 5.788441 4.312083 6.337270 6.423217 37 H 6.866094 4.695510 5.916396 5.335349 7.509513 38 H 3.744343 5.583959 5.055362 5.570194 3.224901 39 H 4.676464 7.180694 3.364805 7.310549 4.233852 40 H 4.580513 8.491035 2.155721 9.946745 5.813566 41 H 5.645369 9.351516 2.135856 9.737068 5.297900 42 H 1.077179 6.805461 4.890376 8.200873 3.141137 43 H 7.495837 1.076215 9.760843 2.939876 8.430397 44 H 3.125130 8.496517 5.740715 8.695959 1.076922 45 H 9.011419 2.729077 11.279739 2.155586 9.531881 46 H 7.465834 4.019536 8.764748 2.137951 7.245502 47 H 10.812131 5.065279 13.112438 3.397099 10.965720 48 H 9.583912 5.880746 11.042271 3.397311 9.067719 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111780 8.060189 7.485677 8.364497 33 H 5.684642 4.935809 6.782448 6.166365 6.994881 34 H 6.905681 6.393423 8.135105 7.703929 8.492297 35 H 6.155309 4.567278 7.079534 5.745974 6.908935 36 H 7.641651 6.262166 8.679879 7.488455 8.617486 37 H 6.510026 5.477963 7.585315 6.716407 7.679780 38 H 6.878425 5.241745 7.733334 6.315558 7.492509 39 H 8.692011 6.902662 9.568027 7.970172 9.251656 40 H 11.115089 10.188869 12.341798 11.511518 12.528657 41 H 11.112972 9.373984 12.033269 10.441316 11.732309 42 H 9.172697 8.566244 10.323516 9.787166 10.608019 43 H 2.918231 4.306192 4.251123 5.305739 5.287652 44 H 9.810042 8.420317 10.573000 9.292764 10.339586 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310377 3.326631 0.000000 34 H 9.860003 2.569550 1.773748 0.000000 35 H 8.144498 3.051610 4.221805 4.677291 0.000000 36 H 9.885692 2.507717 4.711253 4.520813 1.771418 37 H 8.978017 2.481676 4.887655 4.824466 1.768631 38 H 8.661095 4.021567 2.530848 3.477145 3.441559 39 H 10.395784 4.260706 4.486809 4.652143 3.443782 40 H 13.880463 4.514211 6.118360 4.702370 6.481142 41 H 12.868366 5.748868 6.554735 6.208339 5.498385 42 H 11.904138 4.686801 3.636814 2.543240 6.701917 43 H 6.621749 5.159313 4.589513 5.146974 5.893661 44 H 11.355615 6.844792 4.764703 5.173443 7.097980 45 H 4.571688 6.838857 5.868000 6.893403 6.637266 46 H 4.588434 5.533690 4.471809 5.918448 3.687673 47 H 2.665327 8.940388 7.657944 8.959190 8.104040 48 H 2.666965 8.006619 6.669952 8.255149 5.947853 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785408 0.000000 39 H 3.030772 4.588933 2.400732 0.000000 40 H 5.012734 6.203721 5.973796 4.938234 0.000000 41 H 4.425030 6.191361 4.726526 2.496964 4.284237 42 H 6.213077 6.990967 4.555226 5.339210 4.216704 43 H 6.831243 5.669363 6.558958 8.232600 9.327568 44 H 7.099282 8.264028 3.743435 4.593968 6.582513 45 H 7.975071 6.751370 7.385605 9.197422 11.158003 46 H 5.407610 4.834126 4.361566 5.890325 9.428238 47 H 9.673618 8.510775 8.750578 10.620954 13.245272 48 H 7.710667 7.101406 6.423408 7.945954 11.846190 41 42 43 44 45 41 H 0.000000 42 H 6.129738 0.000000 43 H 10.390225 7.451946 0.000000 44 H 5.497808 4.153381 9.283172 0.000000 45 H 11.556152 9.167810 2.260234 10.223846 0.000000 46 H 8.356571 8.027107 4.769047 7.687953 4.279918 47 H 13.081597 11.124376 4.703257 11.485175 2.451355 48 H 10.378812 10.227658 6.322888 9.316549 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892383 0.0624088 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473443092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2075123868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3139 619. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000003407 -0.000002008 2 9 0.000000212 -0.000003826 -0.000001274 3 9 0.000000290 -0.000000419 -0.000001635 4 8 -0.000000110 0.000001543 0.000000536 5 7 -0.000001042 -0.000002020 0.000002929 6 7 0.000000219 0.000000233 -0.000001202 7 7 -0.000000966 -0.000000212 0.000003855 8 7 -0.000001557 -0.000002732 0.000004807 9 7 -0.000000301 0.000005625 0.000001814 10 6 0.000000048 -0.000000359 -0.000000031 11 6 0.000000571 -0.000000764 -0.000002165 12 6 -0.000000371 -0.000002129 0.000001178 13 6 0.000000117 -0.000000425 -0.000000501 14 6 0.000000925 0.000001131 -0.000003433 15 6 0.000000448 -0.000001050 -0.000001931 16 6 0.000000224 -0.000002007 -0.000001295 17 6 0.000000126 0.000001347 -0.000000382 18 6 0.000000362 -0.000000530 -0.000001096 19 6 0.000000099 -0.000002176 -0.000001656 20 6 0.000000174 0.000001340 -0.000000724 21 6 -0.000000860 -0.000003122 0.000003508 22 6 0.000000209 -0.000002582 -0.000001406 23 6 0.000000548 -0.000000434 -0.000000939 24 6 0.000000082 0.000000726 -0.000000556 25 6 -0.000001123 -0.000000593 0.000005235 26 6 0.000000092 0.000000131 -0.000000401 27 6 0.000000081 0.000002643 0.000000174 28 6 -0.000000003 0.000001370 0.000000112 29 6 0.000000040 0.000003977 0.000000650 30 6 -0.000000088 0.000003288 0.000000761 31 6 -0.000000076 0.000004652 0.000001225 32 1 0.000000671 -0.000002062 -0.000002762 33 1 -0.000000472 -0.000001731 0.000001706 34 1 -0.000000257 -0.000003394 0.000000576 35 1 0.000000774 0.000002329 -0.000002779 36 1 0.000000969 0.000001339 -0.000003724 37 1 0.000001265 0.000000743 -0.000004837 38 1 -0.000000398 0.000001506 0.000001915 39 1 0.000000095 0.000002680 0.000000023 40 1 0.000000431 -0.000003511 -0.000001914 41 1 0.000000237 0.000002688 -0.000000541 42 1 -0.000000904 -0.000004725 0.000002785 43 1 0.000000225 -0.000003525 -0.000001361 44 1 -0.000001617 0.000000353 0.000006254 45 1 0.000000161 -0.000001414 -0.000000741 46 1 0.000000122 0.000003207 -0.000000027 47 1 -0.000000036 0.000000826 0.000000261 48 1 -0.000000062 0.000005474 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -3.91D-11 DEPred=-1.89D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.32393088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87250 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96350 -0.00000 0.00000 -0.00003 -0.00003 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00003 -0.00003 -2.24634 D15 -0.17689 -0.00000 0.00000 -0.00003 -0.00003 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00002 -0.00002 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00002 -0.00002 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94663 0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85362 -0.00000 0.00000 -0.00003 -0.00003 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00003 -0.00003 -0.17796 D68 2.97348 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00003 -0.00003 -3.03718 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10461 D91 0.11001 -0.00000 0.00000 -0.00004 -0.00004 0.10997 D92 -3.03138 -0.00000 0.00000 -0.00004 -0.00004 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.864672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589705 2.604822 2 9 0 -3.553218 -0.922602 1.742779 3 9 0 -6.929463 -0.949154 -1.488834 4 8 0 -0.781924 0.296192 -1.225477 5 7 0 -2.162981 1.985911 0.796612 6 7 0 1.557654 -1.052110 0.242965 7 7 0 -1.952318 2.722413 -0.314864 8 7 0 -3.770036 3.465074 0.788669 9 7 0 8.637573 0.813657 -1.740361 10 6 0 -1.499931 -0.193383 -0.121932 11 6 0 -0.867505 -1.557382 0.270767 12 6 0 -1.362023 0.809637 1.042974 13 6 0 -2.968106 -0.399161 -0.485150 14 6 0 -0.773073 -2.484131 -0.937953 15 6 0 0.486267 -1.378398 0.890782 16 6 0 -3.928671 -0.756619 0.453160 17 6 0 -3.409639 -0.235965 -1.795241 18 6 0 2.649084 -0.943723 1.072460 19 6 0 -5.261912 -0.947350 0.151699 20 6 0 -4.738696 -0.418088 -2.151160 21 6 0 -3.256437 2.432398 1.429536 22 6 0 2.388548 -1.197873 2.391560 23 6 0 -5.642521 -0.770707 -1.166599 24 6 0 3.943398 -0.573154 0.490917 25 6 0 -2.940978 3.596738 -0.270607 26 6 0 5.117476 -0.564194 1.250494 27 6 0 4.009621 -0.218118 -0.859922 28 6 0 6.324772 -0.207216 0.682288 29 6 0 5.212700 0.139663 -1.438558 30 6 0 6.379308 0.147846 -0.669344 31 6 0 7.625310 0.515397 -1.260773 32 1 0 -1.527372 -1.994832 1.021254 33 1 0 -0.315944 1.101873 1.117554 34 1 0 -1.683447 0.381061 1.987351 35 1 0 -0.090131 -2.060860 -1.669900 36 1 0 -1.751059 -2.613697 -1.398583 37 1 0 -0.399882 -3.460431 -0.633893 38 1 0 -1.005497 1.237567 -1.313752 39 1 0 -2.679802 0.034343 -2.543590 40 1 0 -5.973247 -1.219454 0.915799 41 1 0 -5.075226 -0.290666 -3.169002 42 1 0 -3.627238 1.983648 2.335872 43 1 0 3.062516 -1.175366 3.230308 44 1 0 -3.059326 4.354107 -1.027010 45 1 0 5.093027 -0.845600 2.293880 46 1 0 3.100967 -0.226719 -1.443283 47 1 0 7.228198 -0.204212 1.274663 48 1 0 5.256850 0.414159 -2.482596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425487 0.000000 3 F 8.713585 4.673655 0.000000 4 O 4.531190 4.239820 6.277936 0.000000 5 N 4.945537 3.359678 6.046256 2.975115 0.000000 6 N 2.557851 5.327966 8.662613 3.073738 4.835206 7 N 5.860512 4.481396 6.295282 2.843516 1.349886 8 N 7.010915 4.495446 5.886799 4.798689 2.184174 9 N 9.332349 12.796963 15.668547 9.447741 11.156271 10 C 3.792621 2.867907 5.649728 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549313 2.879534 6.363944 2.397084 1.444246 13 C 4.968420 2.362206 4.123375 2.410600 2.824838 14 C 3.953269 4.165802 6.368733 2.795165 4.992177 15 C 1.744968 4.153443 7.799991 2.981797 4.283218 16 C 5.204054 1.353378 3.579548 3.718636 3.279801 17 C 6.195071 3.606892 3.604398 2.740932 3.634362 18 C 2.534874 6.238456 9.915080 4.311580 5.640462 19 C 6.511877 2.334905 2.339247 4.849052 4.315473 20 C 7.345991 4.101542 2.349503 4.125910 4.593787 21 C 5.787712 3.382636 5.782983 4.211376 1.339997 22 C 1.711771 5.983417 10.096764 5.036574 5.778993 23 C 7.455133 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608451 11.058024 5.102004 6.627981 25 C 6.977602 4.985277 6.169053 4.057942 2.083026 26 C 4.699343 8.692051 12.360455 6.455511 7.727490 27 C 4.960116 8.029127 10.981507 4.832913 6.760388 28 C 6.069808 9.960477 13.451356 7.375508 8.767258 29 C 6.275437 9.385661 12.190987 6.000452 7.924978 30 C 6.751812 10.277124 13.379026 7.184326 8.859921 31 C 8.175441 11.663990 14.630049 8.410165 10.109692 32 H 2.791836 2.402984 6.047857 3.294280 4.037422 33 H 3.250076 3.869025 7.398554 2.521122 2.072697 34 H 3.180970 2.292466 6.432264 3.337995 2.055081 35 H 4.379224 4.993493 6.931459 2.496354 5.172691 36 H 4.822957 3.996966 5.440103 3.071912 5.113214 37 H 3.908830 4.693898 7.047898 3.822060 5.900635 38 H 5.136268 4.527648 6.317102 0.971578 2.520599 39 H 6.388341 4.477897 4.487694 2.325495 3.902905 40 H 6.928415 2.574598 2.601859 5.816535 4.980632 41 H 8.294220 5.180873 2.587424 4.749120 5.421261 42 H 5.646098 2.967074 5.842465 4.860712 2.124471 43 H 2.444568 6.785615 11.052652 6.066236 6.574372 44 H 7.932407 5.979910 6.581475 4.657534 3.120478 45 H 4.431103 8.664133 12.603964 6.942955 7.931514 46 H 4.882446 7.410359 10.056516 3.923993 6.133678 47 H 6.770411 10.815459 14.444072 8.406138 9.655020 48 H 7.094788 9.861949 12.302537 6.169364 8.263020 6 7 8 9 10 6 N 0.000000 7 N 5.184409 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585508 10.854547 12.937341 0.000000 10 C 3.196778 2.956982 4.400781 10.315156 0.000000 11 C 2.477391 4.453810 5.823914 10.000649 1.553921 12 C 3.553959 2.418860 3.593681 10.379735 1.543396 13 C 4.630226 3.287103 4.147050 11.736195 1.526371 14 C 2.979519 5.374659 6.881574 10.003975 2.538058 15 C 1.293832 4.921070 6.448702 8.841483 2.524843 16 C 5.498295 4.074247 4.237974 12.852541 2.558660 17 C 5.430872 3.614871 4.528152 12.092975 2.539441 18 C 1.375147 6.044677 7.792505 6.845608 4.382227 19 C 6.820981 4.963693 4.701160 14.137777 3.846536 20 C 6.765932 4.582426 4.965868 13.439142 3.828558 21 C 6.060134 2.197218 1.319437 12.415154 3.519530 22 C 2.308266 6.444881 7.889265 7.756890 4.737817 23 C 7.342246 5.152178 5.027039 14.379169 4.311112 24 C 2.445947 6.802170 8.711660 5.379324 5.490869 25 C 6.489470 1.320549 1.351569 11.998690 4.057552 26 C 3.731691 7.951989 9.769144 4.820246 6.768393 27 C 2.814968 6.669972 8.763950 4.822622 5.558813 28 C 4.861303 8.836699 10.742541 3.501494 7.865936 29 C 4.196094 7.698751 9.834046 3.503585 6.848638 30 C 5.051787 8.727545 10.776780 2.586531 7.905600 31 C 6.444747 9.874038 11.948001 1.159155 9.223305 32 H 3.318409 4.921197 5.907132 10.901387 2.133739 33 H 2.985786 2.712138 4.198052 9.402990 2.148451 34 H 3.949885 3.294604 3.911756 10.982096 2.193796 35 H 2.718791 5.308819 7.079704 9.189159 2.805568 36 H 4.010089 5.448763 6.768442 10.944736 2.747876 37 H 3.225032 6.382742 7.832257 10.058215 3.485085 38 H 3.773026 2.024602 4.126093 9.661806 1.926790 39 H 5.186646 3.566815 4.905352 11.372576 2.703402 40 H 7.562748 5.763741 5.178330 14.988822 4.705343 41 H 7.497761 5.193968 5.610015 13.831176 4.698599 42 H 6.362325 3.221417 2.146823 12.977294 3.912249 43 H 3.347241 7.273891 8.612726 7.729491 5.746106 44 H 7.221947 2.096436 2.142937 12.241777 4.891886 45 H 4.092404 8.317040 9.970028 5.620680 7.051854 46 H 2.430333 5.958725 8.113053 5.641334 4.786998 47 H 5.825668 9.765941 11.604353 3.480340 8.839165 48 H 4.823141 7.873957 10.074420 3.484222 7.183031 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868246 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857109 4.479933 17 C 3.532277 3.652598 1.392092 3.569408 4.868055 18 C 3.658645 4.377684 5.854529 4.257437 2.213533 19 C 4.438145 4.369269 2.442875 4.868133 5.811507 20 C 4.706362 4.807465 2.431242 4.633204 6.121752 21 C 4.792503 2.524201 3.430290 5.995362 5.368450 22 C 3.902421 4.462686 6.132466 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167168 6.493393 24 C 4.915482 5.510388 6.982254 5.285697 3.572124 25 C 5.581874 3.462155 4.001746 6.490156 6.151975 26 C 6.145428 6.626793 8.271417 6.570694 4.715975 27 C 5.182513 5.790669 6.990128 5.292925 4.101858 28 C 7.329471 7.762145 9.367888 7.628166 5.958463 29 C 6.539927 7.059309 8.253781 6.554721 5.483567 30 C 7.503860 7.956017 9.365217 7.626008 6.284214 31 C 8.875243 9.282563 10.661072 8.923800 7.692957 32 H 1.090878 2.809423 2.625096 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714771 1.085744 2.893503 4.194700 3.000969 35 H 2.150346 4.149355 3.528117 1.086882 2.712025 36 H 2.164070 4.222767 2.686956 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728508 38 H 3.215817 2.421650 2.686502 3.747837 3.732104 39 H 3.706564 3.898854 2.123257 3.543501 4.880035 40 H 5.157408 5.039520 3.415613 5.663710 6.461517 41 H 5.580457 5.721825 3.413911 5.319530 6.971027 42 H 4.941627 2.860260 3.751054 6.230990 5.505684 43 H 4.934560 5.319888 7.125694 5.813691 3.485923 44 H 6.436925 4.441727 4.784924 7.210852 7.007908 45 H 6.334632 6.780284 8.538395 6.894974 4.845080 46 H 4.522986 5.212848 6.146657 4.512145 3.689293 47 H 8.269177 8.652946 10.348891 8.608950 6.854175 48 H 6.998265 7.509696 8.503010 6.866293 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609493 6.740382 0.000000 19 C 1.380141 2.779848 7.964401 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402211 4.188414 6.811819 4.132492 4.810794 22 C 6.622639 7.216200 1.368392 7.975543 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874297 7.707618 1.466548 9.219156 9.076529 25 C 4.522288 4.151356 7.325872 5.119942 4.784046 26 C 9.083257 9.060680 2.503737 10.444418 10.427691 27 C 8.064158 7.478005 2.472178 9.355024 8.845356 28 C 10.270708 10.044786 3.769000 11.622417 11.422488 29 C 9.377984 8.637885 3.748474 10.650259 9.992456 30 C 10.408290 9.860955 4.259105 11.721415 11.230587 31 C 11.749471 11.073405 5.686461 13.046655 12.431124 32 H 2.760822 3.816960 4.306998 3.974939 4.781520 33 H 4.116699 4.454788 3.602483 5.440110 5.705744 34 H 2.947726 4.203387 4.622002 4.235530 5.205810 35 H 4.576332 3.790130 4.033836 5.595127 4.953733 36 H 3.408766 2.926062 5.315649 4.184039 3.783259 37 H 4.576531 4.561201 4.306001 5.529202 5.512102 38 H 3.955212 2.860599 4.879343 5.003847 4.168840 39 H 3.341528 1.079702 6.513789 3.859481 2.144234 40 H 2.146751 3.858636 8.628161 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338343 4.694691 7.039739 4.004188 5.209331 43 H 7.534228 8.247873 2.209275 8.878397 9.507501 44 H 5.391307 4.667082 8.066023 5.860562 5.182455 45 H 9.207997 9.454518 2.733927 10.574690 10.798330 46 H 7.300212 6.520119 2.654666 8.544064 7.873883 47 H 11.200703 11.071987 4.642849 12.562490 12.449440 48 H 9.714071 8.717979 4.613319 10.928750 10.035608 21 22 23 24 25 21 C 0.000000 22 C 6.780134 0.000000 23 C 4.763738 8.794375 0.000000 24 C 7.858243 2.533826 9.730171 0.000000 25 C 2.084631 7.647174 5.213033 8.084711 0.000000 26 C 8.895732 3.025001 11.030074 1.398391 9.195966 27 C 8.066130 3.762968 9.672810 1.398285 7.950549 28 C 9.966219 4.404188 12.122376 2.416914 10.061421 29 C 9.230866 4.943140 10.896723 2.417045 8.932969 30 C 10.122848 5.206367 12.067120 2.792795 9.945932 31 C 11.372119 6.610485 13.330352 4.220170 11.050861 32 H 4.770401 4.224607 4.818676 5.677301 5.910400 33 H 3.242550 3.771763 6.090677 4.619565 3.878420 34 H 2.644512 4.386064 5.191170 5.900104 4.125571 35 H 6.310417 4.835706 5.722485 4.811627 6.487970 36 H 5.977248 5.788444 4.312065 6.337260 6.423219 37 H 6.866082 4.695516 5.916389 5.335320 7.509512 38 H 3.744327 5.583927 5.055375 5.570197 3.224891 39 H 4.676420 7.180685 3.364805 7.310545 4.233831 40 H 4.580502 8.491051 2.155722 9.946762 5.813597 41 H 5.645318 9.351513 2.135856 9.737063 5.297888 42 H 1.077179 6.805502 4.890312 8.200953 3.141137 43 H 7.495860 1.076215 9.760851 2.939877 8.430380 44 H 3.125130 8.496496 5.740741 8.695985 1.076922 45 H 9.011433 2.729074 11.279740 2.155586 9.531852 46 H 7.465962 4.019539 8.764763 2.137951 7.245626 47 H 10.812182 5.065277 13.112440 3.397100 10.965729 48 H 9.584056 5.880748 11.042285 3.397311 9.067860 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111777 8.060188 7.485673 8.364495 33 H 5.684673 4.935919 6.782498 6.166479 6.994967 34 H 6.905724 6.393512 8.135160 7.704023 8.492375 35 H 6.155313 4.567245 7.079532 5.745941 6.908917 36 H 7.641652 6.262139 8.679874 7.488426 8.617469 37 H 6.510018 5.477900 7.585295 6.716341 7.679735 38 H 6.878408 5.241792 7.733331 6.315611 7.492536 39 H 8.692000 6.902670 9.568019 7.970180 9.251657 40 H 11.115103 10.188891 12.341816 11.511542 12.528679 41 H 11.112963 9.373983 12.033261 10.441315 11.732303 42 H 9.172763 8.566357 10.323600 9.787293 10.608131 43 H 2.918229 4.306195 4.251122 5.305742 5.287654 44 H 9.810036 8.420402 10.573016 9.292865 10.339650 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397507 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310470 3.326622 0.000000 34 H 9.860087 2.569546 1.773748 0.000000 35 H 8.144478 3.051610 4.221821 4.677298 0.000000 36 H 9.885672 2.507716 4.711259 4.520807 1.771418 37 H 8.977967 2.481677 4.887661 4.824470 1.768631 38 H 8.661129 4.021567 2.530839 3.477140 3.441563 39 H 10.395786 4.260722 4.486805 4.652136 3.443778 40 H 13.880487 4.514215 6.118361 4.702367 6.481115 41 H 12.868360 5.748887 6.554731 6.208331 5.498370 42 H 11.904262 4.686786 3.636825 2.543241 6.701893 43 H 6.621751 5.159313 4.589503 5.146996 5.893668 44 H 11.355694 6.844801 4.764696 5.173443 7.097974 45 H 4.571688 6.838859 5.867995 6.893421 6.637284 46 H 4.588434 5.533686 4.471948 5.918552 3.687619 47 H 2.665328 8.940388 7.657977 8.959234 8.104044 48 H 2.666965 8.006614 6.670087 8.255256 5.947807 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923684 4.785411 0.000000 39 H 3.030796 4.588946 2.400739 0.000000 40 H 5.012699 6.203702 5.973809 4.938234 0.000000 41 H 4.425037 6.191368 4.726537 2.496964 4.284237 42 H 6.213033 6.990946 4.555208 5.339155 4.216661 43 H 6.831246 5.669371 6.558921 8.232588 9.327588 44 H 7.099291 8.264030 3.743429 4.593954 6.582555 45 H 7.975084 6.751388 7.385566 9.197407 11.158015 46 H 5.407570 4.834040 4.361646 5.890341 9.428263 47 H 9.673619 8.510766 8.750562 10.620943 13.245287 48 H 7.710628 7.101321 6.423487 7.945969 11.846217 41 42 43 44 45 41 H 0.000000 42 H 6.129667 0.000000 43 H 10.390222 7.451992 0.000000 44 H 5.497809 4.153381 9.283145 0.000000 45 H 11.556142 9.167848 2.260226 10.223802 0.000000 46 H 8.356575 8.027233 4.769052 7.688073 4.279919 47 H 13.081586 11.124450 4.703254 11.485170 2.451354 48 H 10.378812 10.227803 6.322892 9.316690 4.942525 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460638387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2062319081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2002. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2698 1871. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2372 715. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000003547 -0.000002195 2 9 0.000000203 -0.000003782 -0.000001454 3 9 0.000000539 -0.000000406 -0.000001479 4 8 -0.000000019 0.000001367 0.000000542 5 7 -0.000000484 -0.000001823 0.000002869 6 7 0.000000522 0.000000209 -0.000001370 7 7 -0.000001081 -0.000000308 0.000004051 8 7 -0.000001060 -0.000002269 0.000005082 9 7 -0.000000155 0.000005726 0.000001722 10 6 0.000000016 -0.000000406 -0.000000421 11 6 0.000000455 -0.000000647 -0.000002095 12 6 -0.000000414 -0.000001842 0.000001335 13 6 0.000000179 -0.000000337 -0.000000704 14 6 0.000000926 0.000000974 -0.000003476 15 6 0.000000372 -0.000001157 -0.000001581 16 6 0.000000159 -0.000002226 -0.000000910 17 6 0.000000160 0.000001280 -0.000000347 18 6 0.000000066 -0.000000624 -0.000001057 19 6 0.000000585 -0.000002125 -0.000001242 20 6 0.000000284 0.000001337 -0.000000645 21 6 -0.000001272 -0.000003393 0.000003418 22 6 0.000000372 -0.000002499 -0.000001455 23 6 -0.000000031 -0.000000359 -0.000001700 24 6 0.000000241 0.000000771 -0.000000325 25 6 -0.000001667 -0.000000828 0.000005052 26 6 0.000000109 0.000000032 -0.000000352 27 6 0.000000092 0.000002781 -0.000000104 28 6 0.000000016 0.000001323 0.000000279 29 6 -0.000000067 0.000003973 0.000000621 30 6 0.000000003 0.000003334 0.000000611 31 6 -0.000000336 0.000004529 0.000001435 32 1 0.000000581 -0.000001985 -0.000002812 33 1 -0.000000539 -0.000001705 0.000001731 34 1 -0.000000316 -0.000003569 0.000000653 35 1 0.000000844 0.000002397 -0.000002834 36 1 0.000001030 0.000001386 -0.000003632 37 1 0.000001270 0.000000783 -0.000004815 38 1 -0.000000483 0.000001518 0.000001828 39 1 0.000000068 0.000002639 0.000000113 40 1 0.000000259 -0.000003510 -0.000001913 41 1 0.000000239 0.000002663 -0.000000517 42 1 -0.000000868 -0.000004634 0.000002820 43 1 0.000000216 -0.000003485 -0.000001377 44 1 -0.000001536 0.000000335 0.000006209 45 1 0.000000132 -0.000001424 -0.000000849 46 1 0.000000116 0.000003201 0.000000026 47 1 -0.000000033 0.000000833 0.000000224 48 1 -0.000000058 0.000005500 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000063 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 9.09D-12 DEPred=-2.86D-11 R=-3.17D-01 Trust test=-3.17D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.45883275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Quartic linear search produced a step of -0.59428. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 0.00000 -0.00000 2.55091 R8 2.72923 0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 -0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 -0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 -0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R48 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 -0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 0.00000 2.10122 A80 2.09015 0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00002 0.00000 0.00002 1.96349 D14 -2.24634 0.00000 0.00002 0.00000 0.00002 -2.24632 D15 -0.17692 0.00000 0.00002 0.00000 0.00002 -0.17690 D16 -0.02215 -0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 -0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 -0.00000 0.00001 -0.90842 D31 1.24178 0.00000 0.00001 -0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96975 D34 -0.81956 0.00000 0.00001 -0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 -0.00000 0.00001 1.23092 D36 1.18633 0.00000 0.00001 -0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 0.00000 0.00001 -2.94664 D38 -0.89618 0.00000 0.00001 -0.00000 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 -0.00000 0.00001 0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00001 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00002 -0.00000 0.00002 1.85360 D64 -1.27819 0.00000 0.00002 -0.00000 0.00002 -1.27817 D65 -2.27090 0.00000 0.00002 -0.00000 0.00002 -2.27088 D66 0.88051 0.00000 0.00002 -0.00000 0.00002 0.88053 D67 -0.17796 0.00000 0.00002 -0.00000 0.00002 -0.17794 D68 2.97345 0.00000 0.00002 -0.00000 0.00002 2.97347 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 -0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D89 -3.03718 0.00000 0.00002 0.00000 0.00002 -3.03716 D90 0.10461 0.00000 0.00002 0.00000 0.00002 0.10463 D91 0.10997 0.00000 0.00002 0.00000 0.00002 0.11000 D92 -3.03142 0.00000 0.00002 0.00000 0.00002 -3.03140 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.793695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589740 2.604817 2 9 0 -3.553210 -0.922574 1.742787 3 9 0 -6.929473 -0.949139 -1.488807 4 8 0 -0.781924 0.296167 -1.225498 5 7 0 -2.162957 1.985911 0.796591 6 7 0 1.557648 -1.052119 0.242966 7 7 0 -1.952312 2.722395 -0.314899 8 7 0 -3.769997 3.465091 0.788665 9 7 0 8.637556 0.813716 -1.740338 10 6 0 -1.499928 -0.193394 -0.121944 11 6 0 -0.867510 -1.557394 0.270763 12 6 0 -1.362004 0.809634 1.042953 13 6 0 -2.968106 -0.399165 -0.485152 14 6 0 -0.773080 -2.484151 -0.937952 15 6 0 0.486262 -1.378415 0.890780 16 6 0 -3.928669 -0.756603 0.453168 17 6 0 -3.409645 -0.235983 -1.795242 18 6 0 2.649078 -0.943737 1.072461 19 6 0 -5.261913 -0.947326 0.151716 20 6 0 -4.738705 -0.418100 -2.151152 21 6 0 -3.256395 2.432418 1.429533 22 6 0 2.388543 -1.197901 2.391559 23 6 0 -5.642528 -0.770699 -1.166582 24 6 0 3.943390 -0.573155 0.490922 25 6 0 -2.940962 3.596731 -0.270632 26 6 0 5.117473 -0.564224 1.250493 27 6 0 4.009606 -0.218077 -0.859906 28 6 0 6.324766 -0.207230 0.682292 29 6 0 5.212683 0.139718 -1.438537 30 6 0 6.379295 0.147875 -0.669329 31 6 0 7.625294 0.515443 -1.260754 32 1 0 -1.527381 -1.994836 1.021251 33 1 0 -0.315922 1.101864 1.117522 34 1 0 -1.683422 0.381066 1.987337 35 1 0 -0.090133 -2.060889 -1.669898 36 1 0 -1.751066 -2.613712 -1.398584 37 1 0 -0.399898 -3.460452 -0.633884 38 1 0 -1.005499 1.237540 -1.313784 39 1 0 -2.679809 0.034309 -2.543599 40 1 0 -5.973246 -1.219415 0.915824 41 1 0 -5.075239 -0.290690 -3.168995 42 1 0 -3.627180 1.983685 2.335884 43 1 0 3.062511 -1.175398 3.230307 44 1 0 -3.059318 4.354091 -1.027044 45 1 0 5.093028 -0.845664 2.293870 46 1 0 3.100949 -0.226659 -1.443261 47 1 0 7.228195 -0.204248 1.274661 48 1 0 5.256828 0.414247 -2.482567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531205 4.239820 6.277935 0.000000 5 N 4.945551 3.359668 6.046257 2.975119 0.000000 6 N 2.557852 5.327956 8.662612 3.073736 4.835186 7 N 5.860535 4.481378 6.295264 2.843516 1.349886 8 N 7.010925 4.495436 5.886815 4.798699 2.184174 9 N 9.332348 12.796938 15.668545 9.447725 11.156215 10 C 3.792631 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809158 12 C 3.549327 2.879530 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953262 4.165814 6.368741 2.795161 4.992178 15 C 1.744968 4.153437 7.799989 2.981804 4.283214 16 C 5.204051 1.353377 3.579548 3.718635 3.279796 17 C 6.195073 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238442 9.915077 4.311583 5.640445 19 C 6.511871 2.334905 2.339247 4.849051 4.315469 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787717 3.382631 5.783003 4.211385 1.339997 22 C 1.711771 5.983406 10.096759 5.036586 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608434 11.058021 5.102001 6.627951 25 C 6.977620 4.985260 6.169043 4.057947 2.083026 26 C 4.699344 8.692037 12.360454 6.455516 7.727475 27 C 4.960115 8.029104 10.981503 4.832894 6.760331 28 C 6.069808 9.960461 13.451354 7.375507 8.767233 29 C 6.275436 9.385636 12.190983 6.000431 7.924916 30 C 6.751811 10.277102 13.379024 7.184314 8.859874 31 C 8.175441 11.663966 14.630046 8.410151 10.109640 32 H 2.791835 2.402987 6.047848 3.294280 4.037422 33 H 3.250101 3.869023 7.398555 2.521121 2.072698 34 H 3.180974 2.292463 6.432268 3.337995 2.055081 35 H 4.379217 4.993504 6.931475 2.496353 5.172693 36 H 4.822952 3.996984 5.440114 3.071903 5.113216 37 H 3.908816 4.693908 7.047903 3.822059 5.900636 38 H 5.136292 4.527643 6.317093 0.971578 2.520605 39 H 6.388346 4.477896 4.487694 2.325495 3.902916 40 H 6.928407 2.574599 2.601858 5.816535 4.980626 41 H 8.294219 5.180873 2.587425 4.749119 5.421270 42 H 5.646094 2.967082 5.842504 4.860724 2.124471 43 H 2.444568 6.785602 11.052645 6.066249 6.574371 44 H 7.932428 5.979890 6.581456 4.657538 3.120478 45 H 4.431104 8.664124 12.603963 6.942967 7.931519 46 H 4.882444 7.410333 10.056510 3.923961 6.133605 47 H 6.770411 10.815445 14.444071 8.406142 9.655004 48 H 7.094787 9.861921 12.302532 6.169335 8.262942 6 7 8 9 10 6 N 0.000000 7 N 5.184398 0.000000 8 N 7.006195 2.252428 0.000000 9 N 7.585508 10.854503 12.937272 0.000000 10 C 3.196770 2.956976 4.400788 10.315137 0.000000 11 C 2.477391 4.453807 5.823917 10.000648 1.553920 12 C 3.553937 2.418860 3.593681 10.379688 1.543397 13 C 4.630221 3.287090 4.147061 11.736181 1.526371 14 C 2.979526 5.374654 6.881584 10.003990 2.538059 15 C 1.293832 4.921072 6.448699 8.841482 2.524844 16 C 5.498289 4.074229 4.237976 12.852524 2.558660 17 C 5.430871 3.614863 4.528176 12.092970 2.539440 18 C 1.375147 6.044674 7.792485 6.845608 4.382222 19 C 6.820976 4.963673 4.701164 14.137764 3.846536 20 C 6.765932 4.582415 4.965893 13.439140 3.828558 21 C 6.060111 2.197218 1.319437 12.415086 3.519538 22 C 2.308266 6.444894 7.889257 7.756889 4.737820 23 C 7.342244 5.152161 5.027055 14.379164 4.311112 24 C 2.445947 6.802155 8.711626 5.379324 5.490859 25 C 6.489459 1.320549 1.351569 11.998636 4.057552 26 C 3.731689 7.951992 9.769124 4.820246 6.768389 27 C 2.814969 6.669923 8.763888 4.822621 5.558791 28 C 4.861302 8.836691 10.742509 3.501494 7.865928 29 C 4.196094 7.698697 9.833975 3.503585 6.848615 30 C 5.051787 8.727511 10.776725 2.586531 7.905583 31 C 6.444746 9.873997 11.947938 1.159155 9.223287 32 H 3.318410 4.921192 5.907134 10.901388 2.133739 33 H 2.985758 2.712144 4.198050 9.402933 2.148450 34 H 3.949858 3.294604 3.911755 10.982045 2.193795 35 H 2.718795 5.308817 7.079716 9.189171 2.805569 36 H 4.010093 5.448753 6.768455 10.944748 2.747875 37 H 3.225046 6.382737 7.832264 10.058246 3.485085 38 H 3.773026 2.024604 4.126103 9.661784 1.926789 39 H 5.186647 3.566814 4.905381 11.372574 2.703402 40 H 7.562744 5.763719 5.178327 14.988808 4.705344 41 H 7.497762 5.193960 5.610046 13.831179 4.698599 42 H 6.362299 3.221417 2.146823 12.977217 3.912262 43 H 3.347241 7.273907 8.612718 7.729490 5.746109 44 H 7.221939 2.096436 2.142938 12.241728 4.891883 45 H 4.092401 8.317064 9.970029 5.620680 7.051857 46 H 2.430334 5.958654 8.112978 5.641334 4.786967 47 H 5.825667 9.765944 11.604330 3.480340 8.839161 48 H 4.823141 7.873883 10.074333 3.484221 7.183002 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061099 0.000000 15 C 1.499717 2.868240 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857120 4.479929 17 C 3.532273 3.652602 1.392092 3.569408 4.868054 18 C 3.658645 4.377666 5.854525 4.257441 2.213533 19 C 4.438145 4.369268 2.442874 4.868144 5.811503 20 C 4.706359 4.807468 2.431242 4.633206 6.121751 21 C 4.792507 2.524201 3.430305 5.995372 5.368443 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167176 6.493391 24 C 4.915481 5.510359 6.982247 5.285705 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145427 6.626777 8.271414 6.570694 4.715975 27 C 5.182513 5.790618 6.990114 5.292945 4.101858 28 C 7.329470 7.762121 9.367883 7.628170 5.958462 29 C 6.539927 7.059256 8.253765 6.554742 5.483567 30 C 7.503859 7.955976 9.365205 7.626021 6.284214 31 C 8.875242 9.282518 10.661060 8.923814 7.692957 32 H 1.090878 2.809426 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158541 2.616619 34 H 2.714767 1.085744 2.893505 4.194699 3.000956 35 H 2.150346 4.149352 3.528126 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215818 2.421654 2.686496 3.747833 3.732114 39 H 3.706559 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663724 6.461513 41 H 5.580453 5.721830 3.413911 5.319529 6.971026 42 H 4.941634 2.860260 3.751080 6.231006 5.505674 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784915 7.210851 7.007911 45 H 6.334630 6.780284 8.538396 6.894965 4.845078 46 H 4.522986 5.212784 6.146638 4.512173 3.689293 47 H 8.269175 8.652929 10.348888 8.608950 6.854174 48 H 6.998265 7.509631 8.502990 6.866320 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609485 6.740382 0.000000 19 C 1.380141 2.779848 7.964393 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188439 6.811794 4.132504 4.810821 22 C 6.622633 7.216202 1.368392 7.975535 8.487754 23 C 2.358199 2.380525 8.590342 1.383465 1.382244 24 C 7.874287 7.707617 1.466548 9.219147 9.076529 25 C 4.522275 4.151361 7.325865 5.119927 4.784047 26 C 9.083249 9.060683 2.503737 10.444411 10.427693 27 C 8.064141 7.477998 2.472177 9.355012 8.845353 28 C 10.270698 10.044787 3.769000 11.622409 11.422489 29 C 9.377966 8.637877 3.748474 10.650246 9.992452 30 C 10.408276 9.860951 4.259104 11.721404 11.230586 31 C 11.749455 11.073401 5.686460 13.046643 12.431122 32 H 2.760819 3.816950 4.306999 3.974934 4.781510 33 H 4.116698 4.454790 3.602463 5.440109 5.705746 34 H 2.947728 4.203391 4.621975 4.235532 5.205815 35 H 4.576344 3.790138 4.033837 5.595142 4.953744 36 H 3.408782 2.926058 5.315651 4.184056 3.783260 37 H 4.576538 4.561198 4.306010 5.529210 5.512100 38 H 3.955206 2.860593 4.879351 5.003838 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146751 3.858636 8.628152 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338367 4.694726 7.039705 4.004219 5.209372 43 H 7.534221 8.247875 2.209275 8.878388 9.507501 44 H 5.391289 4.667080 8.066021 5.860540 5.182449 45 H 9.207993 9.454523 2.733926 10.574686 10.798334 46 H 7.300192 6.520107 2.654665 8.544049 7.873876 47 H 11.200695 11.071990 4.642849 12.562483 12.449443 48 H 9.714051 8.717968 4.613319 10.928735 10.035603 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763759 8.794371 0.000000 24 C 7.858204 2.533826 9.730168 0.000000 25 C 2.084631 7.647181 5.213025 8.084690 0.000000 26 C 8.895706 3.025002 11.030072 1.398391 9.195963 27 C 8.066066 3.762967 9.672803 1.398286 7.950496 28 C 9.966181 4.404188 12.122374 2.416914 10.061406 29 C 9.230796 4.943139 10.896716 2.417045 8.932909 30 C 10.122791 5.206366 12.067115 2.792794 9.945891 31 C 11.372054 6.610484 13.330346 4.220170 11.050812 32 H 4.770405 4.224608 4.818668 5.677302 5.910397 33 H 3.242547 3.771766 6.090678 4.619530 3.878423 34 H 2.644511 4.386049 5.191174 5.900068 4.125571 35 H 6.310427 4.835702 5.722500 4.811632 6.487976 36 H 5.977264 5.788442 4.312076 6.337265 6.423218 37 H 6.866089 4.695513 5.916393 5.335337 7.509513 38 H 3.744337 5.583946 5.055367 5.570196 3.224897 39 H 4.676447 7.180690 3.364805 7.310547 4.233843 40 H 4.580509 8.491041 2.155722 9.946752 5.813578 41 H 5.645349 9.351515 2.135856 9.737066 5.297894 42 H 1.077179 6.805477 4.890350 8.200906 3.141137 43 H 7.495845 1.076215 9.760846 2.939877 8.430390 44 H 3.125130 8.496508 5.740724 8.695971 1.076922 45 H 9.011425 2.729076 11.279739 2.155586 9.531870 46 H 7.465886 4.019537 8.764754 2.137951 7.245554 47 H 10.812152 5.065278 13.112439 3.397099 10.965725 48 H 9.583972 5.880747 11.042277 3.397311 9.067779 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800977 6.111779 8.060188 7.485676 8.364496 33 H 5.684655 4.935854 6.782469 6.166412 6.994917 34 H 6.905699 6.393459 8.135128 7.703968 8.492329 35 H 6.155310 4.567264 7.079532 5.745960 6.908927 36 H 7.641651 6.262154 8.679877 7.488442 8.617479 37 H 6.510023 5.477938 7.585307 6.716380 7.679761 38 H 6.878419 5.241765 7.733334 6.315581 7.492521 39 H 8.692006 6.902665 9.568024 7.970176 9.251656 40 H 11.115095 10.188878 12.341805 11.511528 12.528666 41 H 11.112968 9.373984 12.033266 10.441316 11.732307 42 H 9.172724 8.566290 10.323551 9.787219 10.608065 43 H 2.918230 4.306193 4.251122 5.305740 5.287653 44 H 9.810041 8.420353 10.573009 9.292807 10.339615 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310416 3.326627 0.000000 34 H 9.860038 2.569548 1.773748 0.000000 35 H 8.144489 3.051610 4.221812 4.677294 0.000000 36 H 9.885683 2.507717 4.711256 4.520810 1.771418 37 H 8.977996 2.481677 4.887658 4.824468 1.768631 38 H 8.661110 4.021567 2.530844 3.477143 3.441561 39 H 10.395785 4.260712 4.486808 4.652140 3.443781 40 H 13.880473 4.514212 6.118361 4.702369 6.481131 41 H 12.868364 5.748875 6.554734 6.208336 5.498379 42 H 11.904189 4.686795 3.636818 2.543240 6.701908 43 H 6.621750 5.159313 4.589508 5.146982 5.893663 44 H 11.355650 6.844795 4.764700 5.173443 7.097978 45 H 4.571688 6.838858 5.867998 6.893410 6.637273 46 H 4.588434 5.533688 4.471867 5.918491 3.687651 47 H 2.665328 8.940388 7.657958 8.959209 8.104041 48 H 2.666965 8.006617 6.670008 8.255193 5.947834 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923672 4.785409 0.000000 39 H 3.030781 4.588938 2.400734 0.000000 40 H 5.012719 6.203713 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213060 6.990958 4.555219 5.339188 4.216687 43 H 6.831244 5.669367 6.558943 8.232595 9.327576 44 H 7.099285 8.264029 3.743432 4.593962 6.582528 45 H 7.975076 6.751378 7.385590 9.197416 11.158008 46 H 5.407593 4.834091 4.361600 5.890332 9.428248 47 H 9.673618 8.510771 8.750572 10.620950 13.245278 48 H 7.710651 7.101371 6.423442 7.945960 11.846201 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.390223 7.451963 0.000000 44 H 5.497807 4.153381 9.283161 0.000000 45 H 11.556148 9.167825 2.260231 10.223829 0.000000 46 H 8.356572 8.027159 4.769049 7.688003 4.279918 47 H 13.081592 11.124407 4.703256 11.485175 2.451355 48 H 10.378812 10.227718 6.322890 9.316609 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624086 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2468408576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2070089309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2802 2621. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003446 -0.000002090 2 9 0.000000211 -0.000003808 -0.000001335 3 9 0.000000393 -0.000000415 -0.000001573 4 8 -0.000000082 0.000001460 0.000000532 5 7 -0.000000734 -0.000001947 0.000002871 6 7 0.000000353 0.000000211 -0.000001281 7 7 -0.000001037 -0.000000234 0.000003969 8 7 -0.000001369 -0.000002493 0.000004884 9 7 -0.000000252 0.000005663 0.000001780 10 6 0.000000034 -0.000000379 -0.000000165 11 6 0.000000520 -0.000000706 -0.000002144 12 6 -0.000000400 -0.000002013 0.000001248 13 6 0.000000148 -0.000000400 -0.000000593 14 6 0.000000920 0.000001070 -0.000003446 15 6 0.000000396 -0.000001097 -0.000001781 16 6 0.000000195 -0.000002104 -0.000001157 17 6 0.000000131 0.000001326 -0.000000370 18 6 0.000000266 -0.000000550 -0.000001047 19 6 0.000000293 -0.000002155 -0.000001490 20 6 0.000000222 0.000001337 -0.000000686 21 6 -0.000001046 -0.000003251 0.000003463 22 6 0.000000280 -0.000002567 -0.000001446 23 6 0.000000316 -0.000000399 -0.000001254 24 6 0.000000150 0.000000740 -0.000000457 25 6 -0.000001337 -0.000000715 0.000005171 26 6 0.000000060 0.000000094 -0.000000387 27 6 0.000000067 0.000002678 0.000000087 28 6 -0.000000010 0.000001324 0.000000258 29 6 -0.000000071 0.000003972 0.000000600 30 6 -0.000000071 0.000003299 0.000000715 31 6 -0.000000073 0.000004634 0.000001259 32 1 0.000000643 -0.000002034 -0.000002781 33 1 -0.000000512 -0.000001722 0.000001707 34 1 -0.000000281 -0.000003460 0.000000614 35 1 0.000000807 0.000002360 -0.000002808 36 1 0.000000995 0.000001358 -0.000003685 37 1 0.000001268 0.000000758 -0.000004828 38 1 -0.000000421 0.000001519 0.000001881 39 1 0.000000082 0.000002661 0.000000062 40 1 0.000000363 -0.000003512 -0.000001910 41 1 0.000000236 0.000002678 -0.000000531 42 1 -0.000000900 -0.000004696 0.000002823 43 1 0.000000215 -0.000003509 -0.000001376 44 1 -0.000001586 0.000000344 0.000006239 45 1 0.000000154 -0.000001410 -0.000000792 46 1 0.000000127 0.000003210 -0.000000010 47 1 -0.000000017 0.000000833 0.000000248 48 1 -0.000000052 0.000005493 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000013 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -9.09D-12 DEPred=-2.79D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.33113610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 -0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00000 0.00000 -2.87249 D6 -0.79569 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 0.00000 0.00000 0.00000 0.00000 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05764 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00000 -0.00000 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00000 -0.00000 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00000 -0.00000 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00000 -0.00000 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00000 -0.00000 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00000 -0.00000 1.23091 D36 1.18634 -0.00000 0.00000 -0.00000 -0.00000 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00000 -0.00000 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00000 -0.00000 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85360 D64 -1.27817 -0.00000 0.00000 -0.00001 -0.00001 -1.27818 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27089 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00001 -0.00001 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00001 -0.00001 2.97346 D69 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03716 -0.00000 0.00000 -0.00001 -0.00001 -3.03717 D90 0.10463 -0.00000 0.00000 -0.00001 -0.00001 0.10462 D91 0.11000 -0.00000 0.00000 -0.00001 -0.00001 0.10998 D92 -3.03140 -0.00000 0.00000 -0.00001 -0.00001 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.276348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589724 2.604819 2 9 0 -3.553214 -0.922588 1.742783 3 9 0 -6.929468 -0.949146 -1.488820 4 8 0 -0.781924 0.296179 -1.225488 5 7 0 -2.162968 1.985911 0.796601 6 7 0 1.557651 -1.052115 0.242965 7 7 0 -1.952316 2.722403 -0.314883 8 7 0 -3.770015 3.465084 0.788668 9 7 0 8.637564 0.813688 -1.740349 10 6 0 -1.499930 -0.193388 -0.121938 11 6 0 -0.867508 -1.557388 0.270765 12 6 0 -1.362013 0.809636 1.042963 13 6 0 -2.968106 -0.399163 -0.485151 14 6 0 -0.773077 -2.484141 -0.937953 15 6 0 0.486264 -1.378407 0.890781 16 6 0 -3.928670 -0.756611 0.453164 17 6 0 -3.409642 -0.235974 -1.795241 18 6 0 2.649081 -0.943731 1.072460 19 6 0 -5.261913 -0.947338 0.151708 20 6 0 -4.738701 -0.418094 -2.151156 21 6 0 -3.256415 2.432409 1.429535 22 6 0 2.388545 -1.197888 2.391559 23 6 0 -5.642525 -0.770703 -1.166591 24 6 0 3.943394 -0.573155 0.490920 25 6 0 -2.940970 3.596734 -0.270619 26 6 0 5.117474 -0.564208 1.250494 27 6 0 4.009613 -0.218098 -0.859914 28 6 0 6.324768 -0.207222 0.682291 29 6 0 5.212691 0.139690 -1.438547 30 6 0 6.379301 0.147861 -0.669336 31 6 0 7.625302 0.515421 -1.260763 32 1 0 -1.527377 -1.994834 1.021252 33 1 0 -0.315932 1.101868 1.117538 34 1 0 -1.683434 0.381063 1.987344 35 1 0 -0.090132 -2.060874 -1.669899 36 1 0 -1.751062 -2.613704 -1.398584 37 1 0 -0.399890 -3.460441 -0.633889 38 1 0 -1.005498 1.237553 -1.313769 39 1 0 -2.679806 0.034326 -2.543595 40 1 0 -5.973247 -1.219434 0.915811 41 1 0 -5.075233 -0.290678 -3.168998 42 1 0 -3.627206 1.983669 2.335880 43 1 0 3.062513 -1.175383 3.230308 44 1 0 -3.059323 4.354099 -1.027027 45 1 0 5.093027 -0.845631 2.293876 46 1 0 3.100958 -0.226691 -1.443272 47 1 0 7.228196 -0.204228 1.274663 48 1 0 5.256839 0.414202 -2.482582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945545 3.359674 6.046257 2.975117 0.000000 6 N 2.557851 5.327961 8.662613 3.073737 4.835196 7 N 5.860524 4.481386 6.295272 2.843516 1.349886 8 N 7.010920 4.495442 5.886809 4.798695 2.184174 9 N 9.332349 12.796950 15.668546 9.447733 11.156242 10 C 3.792626 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127751 6.341408 2.383655 3.809159 12 C 3.549320 2.879532 6.363944 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410599 2.824839 14 C 3.953265 4.165808 6.368738 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981800 4.283216 16 C 5.204053 1.353378 3.579548 3.718636 3.279798 17 C 6.195072 3.606891 3.604398 2.740932 3.634366 18 C 2.534874 6.238449 9.915078 4.311582 5.640454 19 C 6.511874 2.334905 2.339247 4.849052 4.315471 20 C 7.345990 4.101542 2.349503 4.125910 4.593790 21 C 5.787715 3.382635 5.782995 4.211381 1.339997 22 C 1.711771 5.983411 10.096761 5.036580 5.778992 23 C 7.455131 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608443 11.058023 5.102002 6.627965 25 C 6.977612 4.985268 6.169048 4.057945 2.083026 26 C 4.699343 8.692043 12.360454 6.455513 7.727481 27 C 4.960116 8.029115 10.981505 4.832903 6.760360 28 C 6.069808 9.960468 13.451355 7.375507 8.767244 29 C 6.275436 9.385648 12.190985 6.000441 7.924947 30 C 6.751811 10.277112 13.379025 7.184320 8.859897 31 C 8.175441 11.663978 14.630048 8.410158 10.109665 32 H 2.791835 2.402985 6.047852 3.294280 4.037422 33 H 3.250089 3.869024 7.398555 2.521121 2.072697 34 H 3.180972 2.292464 6.432266 3.337995 2.055081 35 H 4.379220 4.993499 6.931468 2.496353 5.172692 36 H 4.822954 3.996975 5.440109 3.071907 5.113215 37 H 3.908823 4.693903 7.047900 3.822059 5.900636 38 H 5.136281 4.527645 6.317097 0.971578 2.520603 39 H 6.388343 4.477896 4.487694 2.325495 3.902911 40 H 6.928411 2.574598 2.601859 5.816535 4.980629 41 H 8.294219 5.180873 2.587424 4.749119 5.421266 42 H 5.646096 2.967080 5.842488 4.860720 2.124471 43 H 2.444568 6.785608 11.052648 6.066243 6.574371 44 H 7.932418 5.979899 6.581464 4.657536 3.120478 45 H 4.431104 8.664128 12.603963 6.942961 7.931515 46 H 4.882445 7.410346 10.056513 3.923977 6.133642 47 H 6.770411 10.815451 14.444071 8.406140 9.655010 48 H 7.094787 9.861934 12.302535 6.169350 8.262981 6 7 8 9 10 6 N 0.000000 7 N 5.184404 0.000000 8 N 7.006205 2.252428 0.000000 9 N 7.585508 10.854525 12.937305 0.000000 10 C 3.196774 2.956979 4.400785 10.315146 0.000000 11 C 2.477391 4.453808 5.823916 10.000649 1.553920 12 C 3.553948 2.418860 3.593681 10.379711 1.543397 13 C 4.630223 3.287096 4.147057 11.736188 1.526371 14 C 2.979522 5.374656 6.881580 10.003983 2.538059 15 C 1.293832 4.921071 6.448701 8.841483 2.524844 16 C 5.498292 4.074238 4.237976 12.852532 2.558660 17 C 5.430872 3.614866 4.528166 12.092972 2.539441 18 C 1.375147 6.044676 7.792495 6.845608 4.382224 19 C 6.820979 4.963682 4.701164 14.137770 3.846536 20 C 6.765932 4.582419 4.965883 13.439141 3.828558 21 C 6.060123 2.197218 1.319437 12.415118 3.519535 22 C 2.308266 6.444888 7.889261 7.756890 4.737819 23 C 7.342245 5.152168 5.027049 14.379166 4.311112 24 C 2.445947 6.802163 8.711642 5.379324 5.490864 25 C 6.489465 1.320549 1.351569 11.998663 4.057552 26 C 3.731690 7.951990 9.769132 4.820246 6.768390 27 C 2.814968 6.669948 8.763919 4.822622 5.558802 28 C 4.861303 8.836695 10.742523 3.501494 7.865931 29 C 4.196094 7.698725 9.834010 3.503585 6.848626 30 C 5.051787 8.727528 10.776751 2.586531 7.905591 31 C 6.444747 9.874018 11.947968 1.159155 9.223296 32 H 3.318409 4.921194 5.907133 10.901388 2.133739 33 H 2.985772 2.712142 4.198051 9.402961 2.148451 34 H 3.949871 3.294604 3.911755 10.982070 2.193796 35 H 2.718792 5.308818 7.079711 9.189165 2.805569 36 H 4.010090 5.448757 6.768450 10.944742 2.747876 37 H 3.225038 6.382739 7.832261 10.058231 3.485085 38 H 3.773027 2.024603 4.126099 9.661795 1.926789 39 H 5.186647 3.566814 4.905368 11.372575 2.703402 40 H 7.562746 5.763729 5.178330 14.988815 4.705344 41 H 7.497761 5.193963 5.610033 13.831177 4.698599 42 H 6.362312 3.221417 2.146823 12.977253 3.912257 43 H 3.347241 7.273900 8.612722 7.729491 5.746107 44 H 7.221944 2.096436 2.142938 12.241753 4.891884 45 H 4.092403 8.317052 9.970027 5.620680 7.051855 46 H 2.430333 5.958691 8.113016 5.641334 4.786982 47 H 5.825667 9.765942 11.604340 3.480340 8.839162 48 H 4.823141 7.873921 10.074376 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857115 4.479931 17 C 3.532275 3.652600 1.392092 3.569408 4.868054 18 C 3.658645 4.377675 5.854527 4.257439 2.213533 19 C 4.438145 4.369268 2.442874 4.868139 5.811505 20 C 4.706360 4.807467 2.431242 4.633205 6.121751 21 C 4.792506 2.524201 3.430299 5.995368 5.368447 22 C 3.902421 4.462684 6.132465 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915481 5.510373 6.982250 5.285701 3.572124 25 C 5.581874 3.462156 4.001744 6.490157 6.151976 26 C 6.145428 6.626784 8.271415 6.570694 4.715975 27 C 5.182513 5.790643 6.990121 5.292935 4.101858 28 C 7.329471 7.762132 9.367885 7.628168 5.958463 29 C 6.539927 7.059282 8.253773 6.554731 5.483567 30 C 7.503859 7.955995 9.365211 7.626014 6.284214 31 C 8.875243 9.282540 10.661066 8.923807 7.692957 32 H 1.090878 2.809424 2.625093 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714769 1.085744 2.893504 4.194699 3.000962 35 H 2.150346 4.149353 3.528122 1.086882 2.712024 36 H 2.164070 4.222768 2.686959 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421653 2.686499 3.747834 3.732109 39 H 3.706561 3.898856 2.123257 3.543497 4.880035 40 H 5.157409 5.039520 3.415613 5.663717 6.461515 41 H 5.580455 5.721828 3.413911 5.319529 6.971027 42 H 4.941631 2.860260 3.751069 6.231000 5.505679 43 H 4.934560 5.319888 7.125694 5.813690 3.485923 44 H 6.436924 4.441727 4.784919 7.210851 7.007910 45 H 6.334631 6.780283 8.538395 6.894970 4.845079 46 H 4.522986 5.212816 6.146648 4.512158 3.689293 47 H 8.269176 8.652936 10.348890 8.608951 6.854175 48 H 6.998265 7.509663 8.503000 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740382 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402217 4.188428 6.811806 4.132500 4.810810 22 C 6.622636 7.216201 1.368392 7.975539 8.487754 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707617 1.466548 9.219151 9.076529 25 C 4.522281 4.151358 7.325869 5.119934 4.784046 26 C 9.083252 9.060681 2.503737 10.444414 10.427692 27 C 8.064149 7.478001 2.472177 9.355018 8.845355 28 C 10.270702 10.044787 3.769000 11.622412 11.422488 29 C 9.377975 8.637881 3.748474 10.650252 9.992454 30 C 10.408282 9.860953 4.259105 11.721409 11.230586 31 C 11.749463 11.073403 5.686460 13.046649 12.431123 32 H 2.760820 3.816955 4.306999 3.974936 4.781515 33 H 4.116699 4.454789 3.602473 5.440110 5.705745 34 H 2.947727 4.203389 4.621988 4.235531 5.205813 35 H 4.576338 3.790134 4.033836 5.595135 4.953739 36 H 3.408774 2.926060 5.315650 4.184048 3.783260 37 H 4.576535 4.561199 4.306005 5.529206 5.512101 38 H 3.955209 2.860595 4.879348 5.003842 4.168835 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338358 4.694711 7.039721 4.004207 5.209355 43 H 7.534224 8.247874 2.209275 8.878392 9.507501 44 H 5.391297 4.667081 8.066022 5.860550 5.182451 45 H 9.207995 9.454520 2.733927 10.574687 10.798332 46 H 7.300202 6.520114 2.654666 8.544056 7.873880 47 H 11.200698 11.071988 4.642849 12.562486 12.449442 48 H 9.714061 8.717973 4.613319 10.928743 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780127 0.000000 23 C 4.763750 8.794373 0.000000 24 C 7.858223 2.533826 9.730170 0.000000 25 C 2.084631 7.647178 5.213028 8.084701 0.000000 26 C 8.895717 3.025001 11.030073 1.398391 9.195964 27 C 8.066098 3.762968 9.672806 1.398285 7.950523 28 C 9.966198 4.404188 12.122375 2.416914 10.061413 29 C 9.230830 4.943140 10.896719 2.417045 8.932939 30 C 10.122818 5.206367 12.067117 2.792795 9.945912 31 C 11.372085 6.610484 13.330349 4.220170 11.050836 32 H 4.770404 4.224608 4.818671 5.677302 5.910398 33 H 3.242548 3.771765 6.090677 4.619547 3.878422 34 H 2.644511 4.386056 5.191172 5.900086 4.125571 35 H 6.310423 4.835704 5.722493 4.811630 6.487973 36 H 5.977258 5.788443 4.312071 6.337263 6.423218 37 H 6.866086 4.695514 5.916391 5.335329 7.509512 38 H 3.744332 5.583937 5.055370 5.570197 3.224895 39 H 4.676435 7.180687 3.364805 7.310546 4.233837 40 H 4.580507 8.491046 2.155722 9.946757 5.813587 41 H 5.645336 9.351514 2.135856 9.737065 5.297891 42 H 1.077179 6.805488 4.890335 8.200928 3.141137 43 H 7.495852 1.076215 9.760848 2.939877 8.430385 44 H 3.125130 8.496503 5.740731 8.695978 1.076922 45 H 9.011427 2.729075 11.279739 2.155586 9.531860 46 H 7.465924 4.019538 8.764758 2.137951 7.245591 47 H 10.812165 5.065277 13.112439 3.397100 10.965726 48 H 9.584014 5.880748 11.042281 3.397311 9.067820 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060188 7.485674 8.364495 33 H 5.684663 4.935886 6.782482 6.166445 6.994941 34 H 6.905710 6.393485 8.135143 7.703995 8.492351 35 H 6.155312 4.567254 7.079532 5.745950 6.908922 36 H 7.641652 6.262146 8.679876 7.488434 8.617474 37 H 6.510021 5.477919 7.585301 6.716360 7.679748 38 H 6.878413 5.241779 7.733333 6.315596 7.492528 39 H 8.692003 6.902668 9.568021 7.970178 9.251657 40 H 11.115099 10.188884 12.341810 11.511535 12.528672 41 H 11.112966 9.373983 12.033263 10.441315 11.732305 42 H 9.172741 8.566323 10.323573 9.787255 10.608096 43 H 2.918230 4.306194 4.251122 5.305741 5.287654 44 H 9.810038 8.420378 10.573012 9.292837 10.339633 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310442 3.326625 0.000000 34 H 9.860062 2.569547 1.773748 0.000000 35 H 8.144484 3.051610 4.221816 4.677296 0.000000 36 H 9.885678 2.507716 4.711257 4.520809 1.771418 37 H 8.977982 2.481677 4.887659 4.824469 1.768631 38 H 8.661120 4.021567 2.530842 3.477142 3.441562 39 H 10.395785 4.260717 4.486807 4.652138 3.443779 40 H 13.880480 4.514213 6.118361 4.702368 6.481123 41 H 12.868362 5.748881 6.554733 6.208333 5.498375 42 H 11.904224 4.686792 3.636821 2.543241 6.701902 43 H 6.621750 5.159313 4.589505 5.146989 5.893665 44 H 11.355672 6.844797 4.764699 5.173443 7.097976 45 H 4.571688 6.838859 5.867995 6.893415 6.637279 46 H 4.588434 5.533687 4.471908 5.918522 3.687634 47 H 2.665328 8.940388 7.657967 8.959220 8.104043 48 H 2.666965 8.006615 6.670047 8.255224 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923677 4.785410 0.000000 39 H 3.030788 4.588942 2.400736 0.000000 40 H 5.012710 6.203708 5.973804 4.938234 0.000000 41 H 4.425035 6.191366 4.726533 2.496964 4.284237 42 H 6.213049 6.990954 4.555215 5.339174 4.216677 43 H 6.831245 5.669369 6.558933 8.232591 9.327582 44 H 7.099287 8.264029 3.743431 4.593958 6.582540 45 H 7.975080 6.751384 7.385578 9.197411 11.158011 46 H 5.407581 4.834065 4.361624 5.890337 9.428256 47 H 9.673619 8.510769 8.750567 10.620946 13.245282 48 H 7.710639 7.101346 6.423465 7.945965 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129692 0.000000 43 H 10.390223 7.451976 0.000000 44 H 5.497807 4.153381 9.283153 0.000000 45 H 11.556145 9.167834 2.260228 10.223815 0.000000 46 H 8.356574 8.027196 4.769051 7.688039 4.279919 47 H 13.081589 11.124425 4.703255 11.485172 2.451354 48 H 10.378812 10.227760 6.322891 9.316650 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464136175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065816906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1293 811. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2388 901. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000003484 -0.000002078 2 9 0.000000203 -0.000003798 -0.000001402 3 9 0.000000453 -0.000000408 -0.000001532 4 8 -0.000000036 0.000001433 0.000000539 5 7 -0.000000808 -0.000001952 0.000003052 6 7 0.000000398 0.000000246 -0.000001262 7 7 -0.000000955 -0.000000270 0.000003821 8 7 -0.000001135 -0.000002593 0.000004992 9 7 -0.000000260 0.000005677 0.000001782 10 6 0.000000047 -0.000000395 -0.000000310 11 6 0.000000506 -0.000000705 -0.000002111 12 6 -0.000000386 -0.000001989 0.000001261 13 6 0.000000155 -0.000000356 -0.000000624 14 6 0.000000929 0.000001041 -0.000003471 15 6 0.000000478 -0.000001116 -0.000001765 16 6 0.000000196 -0.000002133 -0.000000984 17 6 0.000000117 0.000001298 -0.000000401 18 6 0.000000107 -0.000000596 -0.000001147 19 6 0.000000378 -0.000002146 -0.000001400 20 6 0.000000262 0.000001341 -0.000000668 21 6 -0.000001181 -0.000003173 0.000003435 22 6 0.000000327 -0.000002543 -0.000001432 23 6 0.000000175 -0.000000389 -0.000001440 24 6 0.000000162 0.000000749 -0.000000414 25 6 -0.000001577 -0.000000640 0.000005186 26 6 0.000000117 0.000000067 -0.000000367 27 6 0.000000097 0.000002736 -0.000000013 28 6 0.000000018 0.000001338 0.000000222 29 6 -0.000000041 0.000003980 0.000000633 30 6 -0.000000102 0.000003303 0.000000689 31 6 -0.000000118 0.000004607 0.000001298 32 1 0.000000601 -0.000002021 -0.000002779 33 1 -0.000000473 -0.000001709 0.000001719 34 1 -0.000000299 -0.000003502 0.000000623 35 1 0.000000811 0.000002369 -0.000002803 36 1 0.000000998 0.000001366 -0.000003671 37 1 0.000001268 0.000000770 -0.000004819 38 1 -0.000000459 0.000001517 0.000001868 39 1 0.000000089 0.000002653 0.000000079 40 1 0.000000325 -0.000003508 -0.000001909 41 1 0.000000239 0.000002669 -0.000000520 42 1 -0.000000846 -0.000004655 0.000002759 43 1 0.000000232 -0.000003504 -0.000001348 44 1 -0.000001549 0.000000324 0.000006222 45 1 0.000000145 -0.000001431 -0.000000798 46 1 0.000000119 0.000003208 0.000000012 47 1 -0.000000022 0.000000825 0.000000236 48 1 -0.000000055 0.000005498 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.36D-12 DEPred=-2.28D-12 R=-5.99D-01 Trust test=-5.99D-01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.83895033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 -0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87250 D6 -0.79569 -0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 -0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12705 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96348 0.00000 0.00000 0.00001 0.00001 1.96349 D14 -2.24633 0.00000 0.00000 0.00001 0.00001 -2.24632 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17690 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27818 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88052 0.00000 0.00000 0.00002 0.00002 0.88054 D67 -0.17795 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97346 0.00000 0.00000 0.00002 0.00002 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00002 0.00002 -3.03715 D90 0.10462 0.00000 0.00000 0.00002 0.00002 0.10464 D91 0.10998 0.00000 0.00000 0.00003 0.00003 0.11001 D92 -3.03141 0.00000 0.00000 0.00003 0.00003 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.066914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589759 2.604814 2 9 0 -3.553206 -0.922556 1.742792 3 9 0 -6.929478 -0.949130 -1.488792 4 8 0 -0.781924 0.296152 -1.225510 5 7 0 -2.162944 1.985911 0.796580 6 7 0 1.557644 -1.052124 0.242966 7 7 0 -1.952307 2.722386 -0.314919 8 7 0 -3.769976 3.465100 0.788661 9 7 0 8.637546 0.813751 -1.740324 10 6 0 -1.499926 -0.193400 -0.121951 11 6 0 -0.867513 -1.557401 0.270762 12 6 0 -1.361993 0.809633 1.042942 13 6 0 -2.968106 -0.399167 -0.485153 14 6 0 -0.773085 -2.484162 -0.937951 15 6 0 0.486259 -1.378425 0.890779 16 6 0 -3.928668 -0.756593 0.453173 17 6 0 -3.409648 -0.235994 -1.795243 18 6 0 2.649074 -0.943746 1.072461 19 6 0 -5.261914 -0.947312 0.151727 20 6 0 -4.738710 -0.418108 -2.151148 21 6 0 -3.256373 2.432428 1.429530 22 6 0 2.388540 -1.197918 2.391558 23 6 0 -5.642532 -0.770694 -1.166573 24 6 0 3.943386 -0.573157 0.490925 25 6 0 -2.940952 3.596727 -0.270647 26 6 0 5.117471 -0.564241 1.250492 27 6 0 4.009597 -0.218053 -0.859897 28 6 0 6.324763 -0.207238 0.682294 29 6 0 5.212673 0.139751 -1.438525 30 6 0 6.379287 0.147892 -0.669321 31 6 0 7.625286 0.515469 -1.260742 32 1 0 -1.527386 -1.994838 1.021249 33 1 0 -0.315909 1.101859 1.117504 34 1 0 -1.683407 0.381069 1.987329 35 1 0 -0.090135 -2.060905 -1.669897 36 1 0 -1.751071 -2.613721 -1.398584 37 1 0 -0.399907 -3.460463 -0.633880 38 1 0 -1.005499 1.237525 -1.313801 39 1 0 -2.679813 0.034288 -2.543604 40 1 0 -5.973247 -1.219391 0.915838 41 1 0 -5.075246 -0.290705 -3.168991 42 1 0 -3.627149 1.983704 2.335889 43 1 0 3.062508 -1.175417 3.230306 44 1 0 -3.059313 4.354082 -1.027063 45 1 0 5.093029 -0.845703 2.293864 46 1 0 3.100938 -0.226623 -1.443249 47 1 0 7.228194 -0.204269 1.274660 48 1 0 5.256815 0.414300 -2.482550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425480 0.000000 3 F 8.713575 4.673655 0.000000 4 O 4.531214 4.239819 6.277935 0.000000 5 N 4.945559 3.359662 6.046258 2.975121 0.000000 6 N 2.557852 5.327951 8.662612 3.073735 4.835175 7 N 5.860547 4.481367 6.295255 2.843516 1.349886 8 N 7.010929 4.495428 5.886822 4.798704 2.184174 9 N 9.332348 12.796925 15.668543 9.447716 11.156182 10 C 3.792636 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383656 3.809158 12 C 3.549334 2.879528 6.363946 2.397085 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953257 4.165821 6.368746 2.795159 4.992179 15 C 1.744967 4.153435 7.799988 2.981807 4.283212 16 C 5.204050 1.353377 3.579548 3.718635 3.279793 17 C 6.195074 3.606891 3.604398 2.740932 3.634374 18 C 2.534874 6.238435 9.915075 4.311585 5.640436 19 C 6.511868 2.334906 2.339247 4.849051 4.315466 20 C 7.345988 4.101543 2.349503 4.125910 4.593798 21 C 5.787720 3.382626 5.783013 4.211390 1.339997 22 C 1.711771 5.983400 10.096756 5.036593 5.778990 23 C 7.455127 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608425 11.058020 5.101999 6.627934 25 C 6.977630 4.985249 6.169038 4.057950 2.083026 26 C 4.699344 8.692030 12.360453 6.455518 7.727467 27 C 4.960115 8.029091 10.981500 4.832882 6.760298 28 C 6.069808 9.960451 13.451353 7.375507 8.767218 29 C 6.275435 9.385622 12.190981 6.000419 7.924880 30 C 6.751811 10.277090 13.379022 7.184307 8.859847 31 C 8.175440 11.663953 14.630045 8.410143 10.109609 32 H 2.791834 2.402989 6.047843 3.294280 4.037421 33 H 3.250115 3.869022 7.398555 2.521120 2.072698 34 H 3.180976 2.292462 6.432271 3.337995 2.055081 35 H 4.379213 4.993510 6.931483 2.496351 5.172694 36 H 4.822948 3.996995 5.440120 3.071899 5.113217 37 H 3.908808 4.693915 7.047905 3.822058 5.900636 38 H 5.136305 4.527639 6.317088 0.971578 2.520608 39 H 6.388348 4.477896 4.487694 2.325495 3.902923 40 H 6.928404 2.574599 2.601858 5.816535 4.980622 41 H 8.294218 5.180873 2.587425 4.749119 5.421276 42 H 5.646092 2.967082 5.842523 4.860730 2.124471 43 H 2.444569 6.785596 11.052641 6.066257 6.574372 44 H 7.932439 5.979877 6.581446 4.657540 3.120478 45 H 4.431104 8.664120 12.603962 6.942975 7.931522 46 H 4.882443 7.410318 10.056507 3.923942 6.133562 47 H 6.770412 10.815437 14.444070 8.406144 9.654995 48 H 7.094786 9.861905 12.302530 6.169317 8.262897 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006185 2.252428 0.000000 9 N 7.585508 10.854476 12.937233 0.000000 10 C 3.196765 2.956974 4.400791 10.315126 0.000000 11 C 2.477391 4.453805 5.823918 10.000648 1.553920 12 C 3.553925 2.418860 3.593681 10.379661 1.543397 13 C 4.630218 3.287084 4.147066 11.736173 1.526371 14 C 2.979530 5.374651 6.881588 10.003999 2.538059 15 C 1.293832 4.921073 6.448697 8.841482 2.524844 16 C 5.498286 4.074220 4.237974 12.852515 2.558660 17 C 5.430870 3.614860 4.528188 12.092967 2.539440 18 C 1.375147 6.044672 7.792475 6.845608 4.382219 19 C 6.820974 4.963662 4.701164 14.137757 3.846536 20 C 6.765932 4.582410 4.965906 13.439139 3.828558 21 C 6.060099 2.197218 1.319437 12.415047 3.519541 22 C 2.308266 6.444902 7.889254 7.756889 4.737821 23 C 7.342243 5.152153 5.027062 14.379161 4.311112 24 C 2.445947 6.802146 8.711608 5.379324 5.490854 25 C 6.489452 1.320550 1.351569 11.998605 4.057552 26 C 3.731689 7.951993 9.769114 4.820246 6.768387 27 C 2.814969 6.669894 8.763853 4.822622 5.558778 28 C 4.861302 8.836686 10.742491 3.501494 7.865923 29 C 4.196095 7.698665 9.833935 3.503585 6.848601 30 C 5.051786 8.727491 10.776693 2.586532 7.905574 31 C 6.444746 9.873974 11.947902 1.159155 9.223277 32 H 3.318411 4.921190 5.907133 10.901390 2.133738 33 H 2.985743 2.712147 4.198050 9.402901 2.148450 34 H 3.949842 3.294604 3.911754 10.982016 2.193796 35 H 2.718798 5.308816 7.079722 9.189179 2.805570 36 H 4.010095 5.448749 6.768462 10.944756 2.747875 37 H 3.225053 6.382735 7.832267 10.058264 3.485085 38 H 3.773025 2.024605 4.126108 9.661771 1.926788 39 H 5.186646 3.566816 4.905396 11.372573 2.703401 40 H 7.562741 5.763707 5.178323 14.988800 4.705344 41 H 7.497762 5.193957 5.610063 13.831181 4.698599 42 H 6.362284 3.221417 2.146823 12.977174 3.912267 43 H 3.347241 7.273917 8.612715 7.729489 5.746111 44 H 7.221934 2.096436 2.142938 12.241699 4.891882 45 H 4.092400 8.317077 9.970031 5.620681 7.051859 46 H 2.430335 5.958613 8.112934 5.641335 4.786949 47 H 5.825666 9.765945 11.604318 3.480340 8.839159 48 H 4.823142 7.873839 10.074282 3.484221 7.182985 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845097 2.480495 0.000000 16 C 3.169422 3.064100 1.389564 3.857126 4.479928 17 C 3.532271 3.652604 1.392092 3.569407 4.868054 18 C 3.658645 4.377655 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868150 5.811501 20 C 4.706357 4.807471 2.431242 4.633207 6.121750 21 C 4.792508 2.524201 3.430312 5.995376 5.368440 22 C 3.902421 4.462681 6.132465 4.768220 2.429731 23 C 5.048331 5.069753 2.784766 5.167180 6.493389 24 C 4.915481 5.510342 6.982243 5.285710 3.572123 25 C 5.581874 3.462156 4.001740 6.490158 6.151977 26 C 6.145426 6.626768 8.271412 6.570694 4.715974 27 C 5.182513 5.790588 6.990105 5.292957 4.101858 28 C 7.329470 7.762107 9.367880 7.628172 5.958462 29 C 6.539927 7.059224 8.253756 6.554754 5.483567 30 C 7.503859 7.955952 9.365199 7.626028 6.284214 31 C 8.875242 9.282493 10.661053 8.923823 7.692957 32 H 1.090879 2.809427 2.625088 2.155661 2.109918 33 H 2.844803 1.088690 3.443215 4.158539 2.616617 34 H 2.714765 1.085744 2.893507 4.194698 3.000948 35 H 2.150346 4.149350 3.528131 1.086882 2.712023 36 H 2.164070 4.222769 2.686965 1.088772 3.431149 37 H 2.158397 4.687329 3.998662 1.088525 2.728508 38 H 3.215819 2.421656 2.686493 3.747830 3.732119 39 H 3.706556 3.898861 2.123256 3.543490 4.880036 40 H 5.157411 5.039519 3.415613 5.663732 6.461512 41 H 5.580451 5.721832 3.413911 5.319528 6.971026 42 H 4.941636 2.860260 3.751092 6.231014 5.505668 43 H 4.934560 5.319887 7.125693 5.813687 3.485923 44 H 6.436923 4.441727 4.784910 7.210850 7.007912 45 H 6.334629 6.780284 8.538397 6.894960 4.845077 46 H 4.522986 5.212746 6.146626 4.512191 3.689293 47 H 8.269175 8.652919 10.348887 8.608951 6.854174 48 H 6.998266 7.509594 8.502979 6.866336 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609481 6.740382 0.000000 19 C 1.380141 2.779848 7.964390 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402221 4.188452 6.811780 4.132508 4.810835 22 C 6.622630 7.216203 1.368392 7.975531 8.487754 23 C 2.358200 2.380525 8.590340 1.383466 1.382244 24 C 7.874281 7.707616 1.466548 9.219143 9.076529 25 C 4.522267 4.151364 7.325860 5.119917 4.784048 26 C 9.083245 9.060684 2.503737 10.444408 10.427694 27 C 8.064132 7.477993 2.472177 9.355005 8.845350 28 C 10.270692 10.044787 3.768999 11.622404 11.422490 29 C 9.377957 8.637873 3.748474 10.650238 9.992450 30 C 10.408267 9.860949 4.259104 11.721398 11.230585 31 C 11.749447 11.073398 5.686460 13.046636 12.431121 32 H 2.760818 3.816945 4.306999 3.974931 4.781504 33 H 4.116698 4.454791 3.602451 5.440109 5.705747 34 H 2.947729 4.203394 4.621959 4.235533 5.205819 35 H 4.576351 3.790141 4.033837 5.595149 4.953749 36 H 3.408791 2.926055 5.315652 4.184065 3.783260 37 H 4.576544 4.561195 4.306014 5.529215 5.512099 38 H 3.955202 2.860590 4.879354 5.003834 4.168829 39 H 3.341528 1.079702 6.513794 3.859481 2.144234 40 H 2.146752 3.858636 8.628148 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338377 4.694744 7.039687 4.004232 5.209392 43 H 7.534217 8.247876 2.209275 8.878383 9.507501 44 H 5.391278 4.667080 8.066020 5.860527 5.182445 45 H 9.207991 9.454525 2.733926 10.574683 10.798336 46 H 7.300181 6.520101 2.654665 8.544041 7.873872 47 H 11.200691 11.071991 4.642849 12.562480 12.449445 48 H 9.714040 8.717961 4.613319 10.928727 10.035599 21 22 23 24 25 21 C 0.000000 22 C 6.780114 0.000000 23 C 4.763769 8.794369 0.000000 24 C 7.858183 2.533826 9.730166 0.000000 25 C 2.084631 7.647185 5.213020 8.084679 0.000000 26 C 8.895692 3.025002 11.030071 1.398391 9.195961 27 C 8.066030 3.762966 9.672799 1.398286 7.950466 28 C 9.966160 4.404188 12.122373 2.416914 10.061398 29 C 9.230755 4.943138 10.896712 2.417045 8.932873 30 C 10.122758 5.206366 12.067112 2.792794 9.945867 31 C 11.372018 6.610483 13.330344 4.220170 11.050784 32 H 4.770406 4.224607 4.818663 5.677303 5.910395 33 H 3.242545 3.771768 6.090678 4.619510 3.878425 34 H 2.644511 4.386041 5.191177 5.900048 4.125571 35 H 6.310432 4.835700 5.722507 4.811636 6.487978 36 H 5.977272 5.788441 4.312081 6.337269 6.423217 37 H 6.866092 4.695511 5.916395 5.335346 7.509513 38 H 3.744342 5.583957 5.055362 5.570195 3.224901 39 H 4.676462 7.180693 3.364805 7.310548 4.233852 40 H 4.580509 8.491036 2.155721 9.946747 5.813565 41 H 5.645365 9.351515 2.135856 9.737067 5.297899 42 H 1.077179 6.805464 4.890369 8.200880 3.141137 43 H 7.495838 1.076215 9.760843 2.939876 8.430396 44 H 3.125130 8.496516 5.740715 8.695963 1.076922 45 H 9.011422 2.729077 11.279739 2.155586 9.531881 46 H 7.465843 4.019536 8.764749 2.137951 7.245512 47 H 10.812137 5.065279 13.112438 3.397100 10.965723 48 H 9.583923 5.880746 11.042272 3.397311 9.067731 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111780 8.060189 7.485677 8.364497 33 H 5.684645 4.935817 6.782453 6.166373 6.994888 34 H 6.905684 6.393429 8.135109 7.703936 8.492302 35 H 6.155309 4.567276 7.079534 5.745972 6.908934 36 H 7.641651 6.262164 8.679878 7.488453 8.617485 37 H 6.510024 5.477959 7.585313 6.716402 7.679776 38 H 6.878424 5.241749 7.733335 6.315562 7.492512 39 H 8.692009 6.902662 9.568026 7.970172 9.251656 40 H 11.115090 10.188871 12.341800 11.511520 12.528659 41 H 11.112971 9.373983 12.033269 10.441316 11.732308 42 H 9.172703 8.566252 10.323524 9.787176 10.608028 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810044 8.420324 10.573005 9.292774 10.339594 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310384 3.326631 0.000000 34 H 9.860009 2.569549 1.773748 0.000000 35 H 8.144497 3.051610 4.221806 4.677291 0.000000 36 H 9.885691 2.507717 4.711254 4.520812 1.771418 37 H 8.978013 2.481677 4.887656 4.824466 1.768631 38 H 8.661099 4.021567 2.530847 3.477145 3.441560 39 H 10.395784 4.260706 4.486809 4.652143 3.443780 40 H 13.880466 4.514212 6.118360 4.702371 6.481140 41 H 12.868366 5.748869 6.554735 6.208340 5.498383 42 H 11.904149 4.686798 3.636815 2.543240 6.701914 43 H 6.621749 5.159313 4.589512 5.146975 5.893661 44 H 11.355625 6.844792 4.764703 5.173443 7.097980 45 H 4.571688 6.838857 5.868001 6.893404 6.637267 46 H 4.588435 5.533690 4.471819 5.918455 3.687670 47 H 2.665327 8.940388 7.657948 8.959194 8.104040 48 H 2.666965 8.006619 6.669961 8.255156 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923666 4.785408 0.000000 39 H 3.030772 4.588933 2.400733 0.000000 40 H 5.012731 6.203720 5.973796 4.938234 0.000000 41 H 4.425029 6.191361 4.726526 2.496964 4.284237 42 H 6.213072 6.990964 4.555225 5.339206 4.216697 43 H 6.831243 5.669364 6.558955 8.232598 9.327570 44 H 7.099282 8.264028 3.743434 4.593968 6.582512 45 H 7.975071 6.751371 7.385603 9.197421 11.158005 46 H 5.407607 4.834120 4.361572 5.890325 9.428240 47 H 9.673618 8.510773 8.750578 10.620953 13.245274 48 H 7.710665 7.101400 6.423415 7.945955 11.846193 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.390224 7.451949 0.000000 44 H 5.497807 4.153381 9.283170 0.000000 45 H 11.556151 9.167814 2.260233 10.223845 0.000000 46 H 8.356571 8.027116 4.769047 7.687962 4.279918 47 H 13.081596 11.124384 4.703257 11.485178 2.451355 48 H 10.378811 10.227669 6.322888 9.316562 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473172308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074853040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1286 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2887 1142. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 -0.000003450 -0.000002060 2 9 0.000000208 -0.000003816 -0.000001296 3 9 0.000000290 -0.000000419 -0.000001637 4 8 -0.000000140 0.000001517 0.000000546 5 7 -0.000000900 -0.000001987 0.000002805 6 7 0.000000243 0.000000194 -0.000001232 7 7 -0.000001038 -0.000000245 0.000003985 8 7 -0.000001612 -0.000002530 0.000004802 9 7 -0.000000261 0.000005647 0.000001794 10 6 0.000000025 -0.000000366 -0.000000045 11 6 0.000000545 -0.000000737 -0.000002147 12 6 -0.000000389 -0.000002069 0.000001178 13 6 0.000000114 -0.000000447 -0.000000479 14 6 0.000000916 0.000001104 -0.000003411 15 6 0.000000366 -0.000001053 -0.000001898 16 6 0.000000227 -0.000002033 -0.000001341 17 6 0.000000162 0.000001350 -0.000000340 18 6 0.000000426 -0.000000529 -0.000000994 19 6 0.000000152 -0.000002162 -0.000001642 20 6 0.000000160 0.000001339 -0.000000734 21 6 -0.000000817 -0.000003195 0.000003473 22 6 0.000000214 -0.000002552 -0.000001443 23 6 0.000000532 -0.000000431 -0.000000930 24 6 0.000000106 0.000000732 -0.000000529 25 6 -0.000001101 -0.000000714 0.000005211 26 6 0.000000056 0.000000114 -0.000000418 27 6 0.000000070 0.000002643 0.000000208 28 6 -0.000000019 0.000001348 0.000000180 29 6 -0.000000009 0.000003977 0.000000601 30 6 -0.000000075 0.000003281 0.000000768 31 6 -0.000000088 0.000004645 0.000001234 32 1 0.000000690 -0.000002045 -0.000002789 33 1 -0.000000516 -0.000001730 0.000001709 34 1 -0.000000266 -0.000003407 0.000000604 35 1 0.000000794 0.000002341 -0.000002803 36 1 0.000000981 0.000001346 -0.000003714 37 1 0.000001266 0.000000743 -0.000004842 38 1 -0.000000387 0.000001521 0.000001886 39 1 0.000000091 0.000002676 0.000000023 40 1 0.000000424 -0.000003509 -0.000001918 41 1 0.000000237 0.000002686 -0.000000548 42 1 -0.000000932 -0.000004739 0.000002855 43 1 0.000000202 -0.000003518 -0.000001386 44 1 -0.000001623 0.000000362 0.000006253 45 1 0.000000165 -0.000001404 -0.000000769 46 1 0.000000125 0.000003209 -0.000000037 47 1 -0.000000032 0.000000830 0.000000257 48 1 -0.000000057 0.000005483 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000040 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 4.55D-12 DEPred=-1.07D-11 R=-4.26D-01 Trust test=-4.26D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.18092161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79568 D7 1.32849 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96349 -0.00000 0.00000 -0.00002 -0.00002 1.96347 D14 -2.24632 -0.00000 0.00000 -0.00002 -0.00002 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00002 -0.00002 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94663 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00002 -0.00002 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88054 -0.00000 0.00000 -0.00002 -0.00002 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00002 -0.00002 -0.17796 D68 2.97348 -0.00000 0.00000 -0.00002 -0.00002 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00003 -0.00003 -3.03718 D90 0.10464 -0.00000 0.00000 -0.00003 -0.00003 0.10461 D91 0.11001 -0.00000 0.00000 -0.00003 -0.00003 0.10998 D92 -3.03138 -0.00000 0.00000 -0.00004 -0.00004 -3.03142 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.762413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589715 2.604820 2 9 0 -3.553216 -0.922595 1.742781 3 9 0 -6.929466 -0.949149 -1.488827 4 8 0 -0.781924 0.296186 -1.225483 5 7 0 -2.162974 1.985911 0.796607 6 7 0 1.557652 -1.052113 0.242965 7 7 0 -1.952316 2.722408 -0.314873 8 7 0 -3.770026 3.465079 0.788669 9 7 0 8.637569 0.813673 -1.740354 10 6 0 -1.499931 -0.193386 -0.121935 11 6 0 -0.867506 -1.557385 0.270766 12 6 0 -1.362018 0.809636 1.042968 13 6 0 -2.968106 -0.399162 -0.485151 14 6 0 -0.773075 -2.484136 -0.937954 15 6 0 0.486265 -1.378403 0.890781 16 6 0 -3.928670 -0.756615 0.453162 17 6 0 -3.409641 -0.235969 -1.795241 18 6 0 2.649082 -0.943727 1.072460 19 6 0 -5.261913 -0.947343 0.151704 20 6 0 -4.738699 -0.418090 -2.151157 21 6 0 -3.256426 2.432403 1.429535 22 6 0 2.388547 -1.197881 2.391559 23 6 0 -5.642523 -0.770705 -1.166595 24 6 0 3.943396 -0.573155 0.490918 25 6 0 -2.940974 3.596736 -0.270613 26 6 0 5.117475 -0.564199 1.250494 27 6 0 4.009617 -0.218110 -0.859919 28 6 0 6.324770 -0.207217 0.682290 29 6 0 5.212696 0.139674 -1.438553 30 6 0 6.379305 0.147854 -0.669340 31 6 0 7.625306 0.515409 -1.260768 32 1 0 -1.527374 -1.994833 1.021252 33 1 0 -0.315938 1.101870 1.117546 34 1 0 -1.683440 0.381062 1.987348 35 1 0 -0.090132 -2.060867 -1.669900 36 1 0 -1.751061 -2.613701 -1.398584 37 1 0 -0.399886 -3.460436 -0.633892 38 1 0 -1.005497 1.237560 -1.313760 39 1 0 -2.679804 0.034335 -2.543592 40 1 0 -5.973247 -1.219444 0.915806 41 1 0 -5.075230 -0.290671 -3.169000 42 1 0 -3.627222 1.983658 2.335876 43 1 0 3.062514 -1.175375 3.230308 44 1 0 -3.059324 4.354103 -1.027018 45 1 0 5.093027 -0.845612 2.293879 46 1 0 3.100963 -0.226708 -1.443279 47 1 0 7.228196 -0.204217 1.274664 48 1 0 5.256846 0.414177 -2.482590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425486 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531194 4.239820 6.277935 0.000000 5 N 4.945541 3.359676 6.046257 2.975116 0.000000 6 N 2.557851 5.327964 8.662613 3.073738 4.835201 7 N 5.860518 4.481391 6.295277 2.843516 1.349886 8 N 7.010918 4.495444 5.886803 4.798691 2.184174 9 N 9.332349 12.796957 15.668547 9.447737 11.156256 10 C 3.792624 2.867907 5.649727 1.404646 2.456151 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549316 2.879533 6.363944 2.397084 1.444246 13 C 4.968421 2.362205 4.123375 2.410600 2.824838 14 C 3.953267 4.165805 6.368736 2.795163 4.992177 15 C 1.744968 4.153441 7.799991 2.981799 4.283217 16 C 5.204053 1.353378 3.579548 3.718636 3.279800 17 C 6.195071 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238452 9.915079 4.311581 5.640458 19 C 6.511875 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593788 21 C 5.787713 3.382635 5.782988 4.211378 1.339997 22 C 1.711771 5.983414 10.096762 5.036577 5.778992 23 C 7.455132 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608447 11.058023 5.102003 6.627973 25 C 6.977607 4.985273 6.169050 4.057943 2.083026 26 C 4.699343 8.692047 12.360455 6.455512 7.727484 27 C 4.960116 8.029122 10.981506 4.832909 6.760375 28 C 6.069808 9.960473 13.451356 7.375508 8.767250 29 C 6.275436 9.385655 12.190987 6.000447 7.924963 30 C 6.751812 10.277118 13.379026 7.184323 8.859909 31 C 8.175441 11.663984 14.630049 8.410162 10.109679 32 H 2.791836 2.402985 6.047854 3.294280 4.037422 33 H 3.250083 3.869024 7.398554 2.521121 2.072697 34 H 3.180971 2.292465 6.432265 3.337995 2.055081 35 H 4.379222 4.993496 6.931464 2.496353 5.172692 36 H 4.822956 3.996971 5.440106 3.071910 5.113214 37 H 3.908826 4.693901 7.047900 3.822060 5.900636 38 H 5.136275 4.527646 6.317099 0.971578 2.520601 39 H 6.388342 4.477896 4.487694 2.325495 3.902908 40 H 6.928413 2.574598 2.601859 5.816535 4.980631 41 H 8.294219 5.180873 2.587424 4.749120 5.421263 42 H 5.646097 2.967076 5.842475 4.860716 2.124471 43 H 2.444568 6.785611 11.052650 6.066240 6.574371 44 H 7.932412 5.979904 6.581470 4.657535 3.120478 45 H 4.431103 8.664130 12.603964 6.942957 7.931513 46 H 4.882446 7.410353 10.056515 3.923986 6.133662 47 H 6.770411 10.815455 14.444071 8.406139 9.655013 48 H 7.094788 9.861942 12.302536 6.169358 8.263002 6 7 8 9 10 6 N 0.000000 7 N 5.184407 0.000000 8 N 7.006209 2.252428 0.000000 9 N 7.585508 10.854536 12.937323 0.000000 10 C 3.196776 2.956980 4.400783 10.315151 0.000000 11 C 2.477391 4.453809 5.823915 10.000649 1.553921 12 C 3.553954 2.418860 3.593681 10.379723 1.543397 13 C 4.630225 3.287100 4.147053 11.736192 1.526371 14 C 2.979521 5.374657 6.881576 10.003980 2.538059 15 C 1.293832 4.921070 6.448702 8.841483 2.524843 16 C 5.498294 4.074243 4.237975 12.852537 2.558660 17 C 5.430872 3.614869 4.528158 12.092974 2.539441 18 C 1.375147 6.044676 7.792500 6.845608 4.382225 19 C 6.820980 4.963688 4.701161 14.137774 3.846536 20 C 6.765933 4.582423 4.965874 13.439142 3.828558 21 C 6.060128 2.197218 1.319437 12.415136 3.519532 22 C 2.308266 6.444884 7.889262 7.756890 4.737818 23 C 7.342246 5.152173 5.027043 14.379168 4.311112 24 C 2.445947 6.802166 8.711651 5.379324 5.490867 25 C 6.489468 1.320549 1.351569 11.998676 4.057552 26 C 3.731690 7.951988 9.769137 4.820246 6.768391 27 C 2.814968 6.669961 8.763935 4.822622 5.558808 28 C 4.861303 8.836696 10.742531 3.501495 7.865933 29 C 4.196094 7.698739 9.834029 3.503586 6.848633 30 C 5.051787 8.727536 10.776766 2.586532 7.905596 31 C 6.444747 9.874027 11.947984 1.159155 9.223301 32 H 3.318409 4.921196 5.907133 10.901388 2.133739 33 H 2.985779 2.712140 4.198052 9.402975 2.148451 34 H 3.949878 3.294604 3.911756 10.982083 2.193796 35 H 2.718792 5.308818 7.079707 9.189163 2.805568 36 H 4.010090 5.448760 6.768445 10.944740 2.747876 37 H 3.225035 6.382740 7.832259 10.058223 3.485085 38 H 3.773027 2.024602 4.126095 9.661801 1.926789 39 H 5.186647 3.566814 4.905359 11.372576 2.703402 40 H 7.562747 5.763735 5.178329 14.988819 4.705343 41 H 7.497761 5.193965 5.610022 13.831177 4.698599 42 H 6.362319 3.221417 2.146823 12.977273 3.912253 43 H 3.347241 7.273894 8.612724 7.729491 5.746106 44 H 7.221945 2.096436 2.142937 12.241765 4.891885 45 H 4.092403 8.317043 9.970026 5.620680 7.051854 46 H 2.430333 5.958710 8.113037 5.641334 4.786991 47 H 5.825668 9.765940 11.604344 3.480340 8.839163 48 H 4.823141 7.873941 10.074400 3.484222 7.183025 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857112 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377679 5.854528 4.257438 2.213533 19 C 4.438145 4.369269 2.442875 4.868136 5.811506 20 C 4.706361 4.807466 2.431242 4.633204 6.121752 21 C 4.792504 2.524201 3.430294 5.995364 5.368448 22 C 3.902421 4.462685 6.132466 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167170 6.493392 24 C 4.915482 5.510380 6.982252 5.285700 3.572124 25 C 5.581874 3.462156 4.001745 6.490156 6.151976 26 C 6.145428 6.626788 8.271415 6.570695 4.715975 27 C 5.182513 5.790657 6.990125 5.292930 4.101858 28 C 7.329471 7.762138 9.367886 7.628168 5.958463 29 C 6.539927 7.059296 8.253777 6.554726 5.483567 30 C 7.503860 7.956006 9.365214 7.626012 6.284214 31 C 8.875243 9.282552 10.661069 8.923804 7.692957 32 H 1.090878 2.809424 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714770 1.085744 2.893504 4.194700 3.000966 35 H 2.150346 4.149354 3.528119 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421651 2.686500 3.747835 3.732107 39 H 3.706563 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721826 3.413911 5.319530 6.971027 42 H 4.941629 2.860260 3.751060 6.230995 5.505682 43 H 4.934560 5.319888 7.125694 5.813691 3.485923 44 H 6.436925 4.441727 4.784921 7.210851 7.007908 45 H 6.334632 6.780282 8.538394 6.894973 4.845080 46 H 4.522986 5.212834 6.146653 4.512151 3.689293 47 H 8.269177 8.652939 10.348890 8.608952 6.854175 48 H 6.998265 7.509680 8.503006 6.866299 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740382 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402213 4.188420 6.811813 4.132495 4.810801 22 C 6.622638 7.216200 1.368392 7.975541 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874295 7.707618 1.466548 9.219154 9.076529 25 C 4.522285 4.151357 7.325870 5.119938 4.784045 26 C 9.083254 9.060681 2.503737 10.444416 10.427691 27 C 8.064154 7.478004 2.472177 9.355022 8.845356 28 C 10.270705 10.044787 3.769000 11.622415 11.422488 29 C 9.377980 8.637883 3.748474 10.650256 9.992456 30 C 10.408286 9.860955 4.259105 11.721412 11.230587 31 C 11.749467 11.073405 5.686461 13.046652 12.431124 32 H 2.760821 3.816958 4.306998 3.974937 4.781517 33 H 4.116699 4.454788 3.602478 5.440110 5.705744 34 H 2.947727 4.203388 4.621995 4.235530 5.205812 35 H 4.576335 3.790132 4.033836 5.595131 4.953736 36 H 3.408770 2.926061 5.315649 4.184043 3.783260 37 H 4.576533 4.561200 4.306004 5.529204 5.512101 38 H 3.955210 2.860597 4.879345 5.003844 4.168837 39 H 3.341528 1.079702 6.513791 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338349 4.694700 7.039730 4.004196 5.209341 43 H 7.534226 8.247873 2.209275 8.878394 9.507501 44 H 5.391302 4.667081 8.066022 5.860556 5.182453 45 H 9.207995 9.454518 2.733927 10.574688 10.798331 46 H 7.300208 6.520117 2.654666 8.544061 7.873882 47 H 11.200700 11.071987 4.642849 12.562488 12.449441 48 H 9.714067 8.717977 4.613319 10.928747 10.035608 21 22 23 24 25 21 C 0.000000 22 C 6.780131 0.000000 23 C 4.763743 8.794374 0.000000 24 C 7.858233 2.533826 9.730171 0.000000 25 C 2.084630 7.647175 5.213030 8.084705 0.000000 26 C 8.895724 3.025001 11.030073 1.398391 9.195963 27 C 8.066115 3.762968 9.672809 1.398285 7.950537 28 C 9.966207 4.404188 12.122376 2.416914 10.061415 29 C 9.230849 4.943140 10.896721 2.417045 8.932955 30 C 10.122833 5.206367 12.067119 2.792795 9.945922 31 C 11.372102 6.610485 13.330351 4.220171 11.050848 32 H 4.770402 4.224608 4.818674 5.677301 5.910399 33 H 3.242550 3.771764 6.090677 4.619556 3.878421 34 H 2.644512 4.386060 5.191171 5.900094 4.125571 35 H 6.310420 4.835705 5.722489 4.811629 6.487971 36 H 5.977253 5.788443 4.312068 6.337261 6.423218 37 H 6.866084 4.695515 5.916390 5.335324 7.509512 38 H 3.744329 5.583932 5.055373 5.570197 3.224893 39 H 4.676427 7.180686 3.364805 7.310546 4.233833 40 H 4.580504 8.491048 2.155722 9.946759 5.813592 41 H 5.645326 9.351514 2.135856 9.737064 5.297889 42 H 1.077179 6.805495 4.890322 8.200940 3.141137 43 H 7.495855 1.076215 9.760849 2.939877 8.430382 44 H 3.125130 8.496499 5.740736 8.695981 1.076922 45 H 9.011428 2.729074 11.279739 2.155586 9.531853 46 H 7.465945 4.019539 8.764761 2.137951 7.245610 47 H 10.812172 5.065277 13.112440 3.397100 10.965726 48 H 9.584036 5.880748 11.042283 3.397311 9.067842 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111777 8.060188 7.485674 8.364495 33 H 5.684667 4.935903 6.782489 6.166462 6.994954 34 H 6.905716 6.393499 8.135150 7.704009 8.492363 35 H 6.155314 4.567249 7.079533 5.745946 6.908920 36 H 7.641652 6.262142 8.679876 7.488430 8.617472 37 H 6.510020 5.477909 7.585299 6.716350 7.679742 38 H 6.878410 5.241786 7.733331 6.315604 7.492532 39 H 8.692002 6.902669 9.568020 7.970180 9.251657 40 H 11.115101 10.188888 12.341813 11.511539 12.528676 41 H 11.112965 9.373984 12.033262 10.441316 11.732305 42 H 9.172751 8.566341 10.323586 9.787275 10.608114 43 H 2.918229 4.306195 4.251122 5.305742 5.287654 44 H 9.810036 8.420391 10.573012 9.292851 10.339641 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310455 3.326623 0.000000 34 H 9.860074 2.569548 1.773748 0.000000 35 H 8.144481 3.051610 4.221818 4.677297 0.000000 36 H 9.885676 2.507716 4.711258 4.520808 1.771418 37 H 8.977975 2.481677 4.887660 4.824470 1.768631 38 H 8.661125 4.021567 2.530840 3.477141 3.441562 39 H 10.395786 4.260720 4.486806 4.652137 3.443778 40 H 13.880484 4.514214 6.118361 4.702368 6.481119 41 H 12.868362 5.748884 6.554732 6.208332 5.498372 42 H 11.904243 4.686789 3.636823 2.543241 6.701897 43 H 6.621751 5.159313 4.589504 5.146992 5.893667 44 H 11.355683 6.844799 4.764697 5.173443 7.097974 45 H 4.571688 6.838859 5.867993 6.893416 6.637283 46 H 4.588434 5.533686 4.471930 5.918538 3.687626 47 H 2.665328 8.940388 7.657970 8.959226 8.104044 48 H 2.666965 8.006614 6.670068 8.255241 5.947813 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785410 0.000000 39 H 3.030792 4.588944 2.400738 0.000000 40 H 5.012704 6.203705 5.973806 4.938234 0.000000 41 H 4.425036 6.191367 4.726535 2.496964 4.284237 42 H 6.213041 6.990950 4.555211 5.339163 4.216668 43 H 6.831246 5.669370 6.558927 8.232590 9.327584 44 H 7.099289 8.264029 3.743429 4.593955 6.582548 45 H 7.975083 6.751388 7.385571 9.197409 11.158012 46 H 5.407575 4.834051 4.361637 5.890340 9.428260 47 H 9.673620 8.510769 8.750564 10.620944 13.245284 48 H 7.710633 7.101332 6.423477 7.945968 11.846214 41 42 43 44 45 41 H 0.000000 42 H 6.129678 0.000000 43 H 10.390222 7.451984 0.000000 44 H 5.497807 4.153381 9.283149 0.000000 45 H 11.556143 9.167839 2.260226 10.223806 0.000000 46 H 8.356575 8.027217 4.769052 7.688058 4.279919 47 H 13.081587 11.124436 4.703254 11.485168 2.451354 48 H 10.378813 10.227783 6.322892 9.316672 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892392 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2462428973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2064109681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3571 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000003486 -0.000002141 2 9 0.000000204 -0.000003793 -0.000001439 3 9 0.000000489 -0.000000411 -0.000001507 4 8 -0.000000030 0.000001416 0.000000539 5 7 -0.000000650 -0.000001809 0.000002875 6 7 0.000000463 0.000000249 -0.000001338 7 7 -0.000001070 -0.000000321 0.000004020 8 7 -0.000001140 -0.000002399 0.000005084 9 7 -0.000000225 0.000005696 0.000001760 10 6 0.000000023 -0.000000382 -0.000000384 11 6 0.000000475 -0.000000670 -0.000002094 12 6 -0.000000408 -0.000001869 0.000001321 13 6 0.000000146 -0.000000354 -0.000000694 14 6 0.000000922 0.000000993 -0.000003485 15 6 0.000000431 -0.000001170 -0.000001645 16 6 0.000000219 -0.000002175 -0.000000937 17 6 0.000000155 0.000001286 -0.000000350 18 6 0.000000086 -0.000000605 -0.000001080 19 6 0.000000502 -0.000002140 -0.000001279 20 6 0.000000305 0.000001345 -0.000000665 21 6 -0.000001178 -0.000003412 0.000003476 22 6 0.000000338 -0.000002547 -0.000001449 23 6 0.000000038 -0.000000367 -0.000001623 24 6 0.000000207 0.000000762 -0.000000363 25 6 -0.000001528 -0.000000750 0.000005031 26 6 0.000000110 0.000000048 -0.000000357 27 6 0.000000088 0.000002765 -0.000000084 28 6 0.000000008 0.000001318 0.000000293 29 6 -0.000000086 0.000003974 0.000000616 30 6 -0.000000056 0.000003316 0.000000647 31 6 -0.000000170 0.000004586 0.000001340 32 1 0.000000593 -0.000001999 -0.000002799 33 1 -0.000000521 -0.000001716 0.000001730 34 1 -0.000000307 -0.000003547 0.000000630 35 1 0.000000829 0.000002385 -0.000002818 36 1 0.000001022 0.000001379 -0.000003646 37 1 0.000001267 0.000000780 -0.000004815 38 1 -0.000000463 0.000001493 0.000001854 39 1 0.000000062 0.000002640 0.000000111 40 1 0.000000277 -0.000003513 -0.000001903 41 1 0.000000233 0.000002665 -0.000000516 42 1 -0.000000869 -0.000004623 0.000002783 43 1 0.000000228 -0.000003495 -0.000001365 44 1 -0.000001554 0.000000350 0.000006204 45 1 0.000000138 -0.000001428 -0.000000824 46 1 0.000000120 0.000003204 0.000000022 47 1 -0.000000019 0.000000831 0.000000228 48 1 -0.000000051 0.000005499 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000046 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -4.55D-12 DEPred=-1.76D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.97747245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79568 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01575 0.00000 0.00000 0.00002 0.00002 -1.01573 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96347 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17692 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24179 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99093 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96975 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23092 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94665 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89692 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 -0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94897 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00002 0.00002 1.85361 D64 -1.27819 0.00000 0.00000 0.00002 0.00002 -1.27816 D65 -2.27089 0.00000 0.00000 0.00002 0.00002 -2.27087 D66 0.88051 0.00000 0.00000 0.00003 0.00003 0.88054 D67 -0.17796 0.00000 0.00000 0.00002 0.00002 -0.17793 D68 2.97345 0.00000 0.00000 0.00003 0.00003 2.97348 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D88 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03718 0.00000 0.00000 0.00003 0.00003 -3.03715 D90 0.10461 0.00000 0.00000 0.00003 0.00003 0.10464 D91 0.10998 0.00000 0.00000 0.00003 0.00003 0.11001 D92 -3.03142 0.00000 0.00000 0.00003 0.00003 -3.03138 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.022507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735923 -1.589762 2.604813 2 9 0 -3.553205 -0.922555 1.742792 3 9 0 -6.929479 -0.949129 -1.488790 4 8 0 -0.781924 0.296151 -1.225512 5 7 0 -2.162942 1.985911 0.796578 6 7 0 1.557644 -1.052125 0.242965 7 7 0 -1.952308 2.722384 -0.314922 8 7 0 -3.769971 3.465103 0.788663 9 7 0 8.637544 0.813756 -1.740322 10 6 0 -1.499926 -0.193401 -0.121952 11 6 0 -0.867513 -1.557402 0.270760 12 6 0 -1.361992 0.809632 1.042940 13 6 0 -2.968106 -0.399167 -0.485153 14 6 0 -0.773086 -2.484163 -0.937951 15 6 0 0.486258 -1.378426 0.890778 16 6 0 -3.928668 -0.756593 0.453174 17 6 0 -3.409648 -0.235995 -1.795243 18 6 0 2.649074 -0.943747 1.072461 19 6 0 -5.261914 -0.947311 0.151728 20 6 0 -4.738711 -0.418109 -2.151147 21 6 0 -3.256368 2.432431 1.429532 22 6 0 2.388540 -1.197920 2.391557 23 6 0 -5.642532 -0.770693 -1.166571 24 6 0 3.943385 -0.573157 0.490926 25 6 0 -2.940952 3.596727 -0.270648 26 6 0 5.117470 -0.564241 1.250493 27 6 0 4.009596 -0.218053 -0.859896 28 6 0 6.324762 -0.207237 0.682295 29 6 0 5.212672 0.139752 -1.438524 30 6 0 6.379287 0.147894 -0.669320 31 6 0 7.625285 0.515473 -1.260740 32 1 0 -1.527387 -1.994839 1.021248 33 1 0 -0.315908 1.101858 1.117501 34 1 0 -1.683405 0.381069 1.987327 35 1 0 -0.090135 -2.060906 -1.669898 36 1 0 -1.751071 -2.613721 -1.398585 37 1 0 -0.399908 -3.460465 -0.633880 38 1 0 -1.005500 1.237523 -1.313804 39 1 0 -2.679814 0.034286 -2.543605 40 1 0 -5.973247 -1.219388 0.915840 41 1 0 -5.075247 -0.290706 -3.168990 42 1 0 -3.627142 1.983709 2.335893 43 1 0 3.062507 -1.175420 3.230306 44 1 0 -3.059314 4.354081 -1.027065 45 1 0 5.093028 -0.845703 2.293864 46 1 0 3.100937 -0.226623 -1.443249 47 1 0 7.228193 -0.204267 1.274662 48 1 0 5.256815 0.414302 -2.482549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713574 4.673655 0.000000 4 O 4.531215 4.239819 6.277935 0.000000 5 N 4.945560 3.359662 6.046259 2.975121 0.000000 6 N 2.557852 5.327949 8.662612 3.073735 4.835174 7 N 5.860550 4.481365 6.295252 2.843516 1.349886 8 N 7.010930 4.495430 5.886826 4.798706 2.184174 9 N 9.332348 12.796922 15.668543 9.447716 11.156178 10 C 3.792636 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549336 2.879528 6.363946 2.397085 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824840 14 C 3.953257 4.165821 6.368747 2.795159 4.992179 15 C 1.744967 4.153434 7.799987 2.981808 4.283212 16 C 5.204049 1.353377 3.579548 3.718635 3.279793 17 C 6.195074 3.606891 3.604398 2.740932 3.634375 18 C 2.534874 6.238433 9.915075 4.311586 5.640434 19 C 6.511867 2.334906 2.339247 4.849051 4.315467 20 C 7.345988 4.101543 2.349503 4.125910 4.593798 21 C 5.787720 3.382628 5.783018 4.211392 1.339997 22 C 1.711771 5.983398 10.096755 5.036594 5.778990 23 C 7.455126 3.585073 1.338617 4.976660 4.853903 24 C 3.973641 7.608424 11.058020 5.101999 6.627932 25 C 6.977632 4.985248 6.169037 4.057951 2.083026 26 C 4.699344 8.692028 12.360452 6.455518 7.727464 27 C 4.960115 8.029089 10.981500 4.832882 6.760295 28 C 6.069808 9.960449 13.451353 7.375507 8.767215 29 C 6.275435 9.385620 12.190981 6.000418 7.924876 30 C 6.751811 10.277088 13.379022 7.184307 8.859843 31 C 8.175440 11.663951 14.630045 8.410143 10.109606 32 H 2.791834 2.402989 6.047842 3.294279 4.037422 33 H 3.250117 3.869021 7.398555 2.521120 2.072698 34 H 3.180976 2.292462 6.432271 3.337995 2.055081 35 H 4.379213 4.993511 6.931484 2.496351 5.172694 36 H 4.822948 3.996996 5.440121 3.071897 5.113218 37 H 3.908807 4.693915 7.047906 3.822057 5.900636 38 H 5.136308 4.527639 6.317087 0.971578 2.520609 39 H 6.388348 4.477896 4.487694 2.325495 3.902924 40 H 6.928403 2.574599 2.601857 5.816535 4.980622 41 H 8.294218 5.180873 2.587425 4.749119 5.421276 42 H 5.646091 2.967087 5.842531 4.860733 2.124471 43 H 2.444569 6.785594 11.052640 6.066258 6.574372 44 H 7.932441 5.979876 6.581444 4.657541 3.120478 45 H 4.431104 8.664118 12.603962 6.942975 7.931520 46 H 4.882443 7.410316 10.056508 3.923941 6.133560 47 H 6.770412 10.815435 14.444070 8.406144 9.654991 48 H 7.094786 9.861903 12.302530 6.169317 8.262894 6 7 8 9 10 6 N 0.000000 7 N 5.184392 0.000000 8 N 7.006184 2.252427 0.000000 9 N 7.585508 10.854474 12.937227 0.000000 10 C 3.196765 2.956973 4.400792 10.315124 0.000000 11 C 2.477391 4.453804 5.823920 10.000648 1.553920 12 C 3.553923 2.418860 3.593682 10.379657 1.543397 13 C 4.630218 3.287082 4.147069 11.736173 1.526371 14 C 2.979530 5.374650 6.881590 10.004000 2.538059 15 C 1.293832 4.921074 6.448697 8.841482 2.524844 16 C 5.498285 4.074217 4.237977 12.852513 2.558660 17 C 5.430870 3.614858 4.528193 12.092967 2.539440 18 C 1.375147 6.044672 7.792473 6.845608 4.382219 19 C 6.820974 4.963659 4.701167 14.137756 3.846536 20 C 6.765932 4.582407 4.965911 13.439140 3.828558 21 C 6.060097 2.197218 1.319437 12.415041 3.519543 22 C 2.308266 6.444903 7.889253 7.756889 4.737822 23 C 7.342243 5.152150 5.027066 14.379161 4.311112 24 C 2.445947 6.802145 8.711605 5.379324 5.490853 25 C 6.489451 1.320549 1.351569 11.998602 4.057552 26 C 3.731689 7.951993 9.769110 4.820246 6.768386 27 C 2.814969 6.669893 8.763849 4.822622 5.558777 28 C 4.861302 8.836685 10.742487 3.501495 7.865923 29 C 4.196095 7.698663 9.833931 3.503586 6.848600 30 C 5.051786 8.727489 10.776689 2.586532 7.905573 31 C 6.444746 9.873972 11.947897 1.159155 9.223275 32 H 3.318411 4.921189 5.907135 10.901390 2.133738 33 H 2.985741 2.712148 4.198049 9.402896 2.148450 34 H 3.949841 3.294604 3.911754 10.982012 2.193796 35 H 2.718798 5.308815 7.079724 9.189180 2.805570 36 H 4.010095 5.448747 6.768465 10.944757 2.747875 37 H 3.225054 6.382734 7.832269 10.058266 3.485085 38 H 3.773026 2.024605 4.126110 9.661770 1.926788 39 H 5.186647 3.566814 4.905401 11.372574 2.703401 40 H 7.562741 5.763705 5.178326 14.988799 4.705344 41 H 7.497763 5.193955 5.610068 13.831182 4.698599 42 H 6.362282 3.221417 2.146823 12.977166 3.912270 43 H 3.347241 7.273919 8.612713 7.729489 5.746111 44 H 7.221934 2.096436 2.142938 12.241697 4.891882 45 H 4.092400 8.317078 9.970027 5.620681 7.051859 46 H 2.430334 5.958612 8.112931 5.641335 4.786948 47 H 5.825666 9.765944 11.604314 3.480340 8.839158 48 H 4.823142 7.873837 10.074278 3.484221 7.182984 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525048 0.000000 14 C 1.526036 3.888422 3.061102 0.000000 15 C 1.499717 2.868237 3.845097 2.480494 0.000000 16 C 3.169422 3.064100 1.389564 3.857127 4.479927 17 C 3.532271 3.652604 1.392092 3.569408 4.868054 18 C 3.658645 4.377654 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868151 5.811501 20 C 4.706357 4.807471 2.431242 4.633207 6.121750 21 C 4.792509 2.524201 3.430315 5.995379 5.368439 22 C 3.902421 4.462681 6.132464 4.768220 2.429731 23 C 5.048330 5.069753 2.784766 5.167181 6.493389 24 C 4.915481 5.510340 6.982242 5.285710 3.572123 25 C 5.581874 3.462156 4.001739 6.490158 6.151977 26 C 6.145426 6.626766 8.271411 6.570695 4.715974 27 C 5.182513 5.790586 6.990105 5.292957 4.101858 28 C 7.329470 7.762104 9.367879 7.628173 5.958462 29 C 6.539927 7.059221 8.253756 6.554754 5.483567 30 C 7.503859 7.955949 9.365198 7.626029 6.284214 31 C 8.875242 9.282489 10.661052 8.923824 7.692957 32 H 1.090878 2.809427 2.625087 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158538 2.616617 34 H 2.714765 1.085744 2.893507 4.194698 3.000947 35 H 2.150346 4.149349 3.528131 1.086882 2.712023 36 H 2.164070 4.222769 2.686965 1.088772 3.431148 37 H 2.158397 4.687330 3.998662 1.088525 2.728508 38 H 3.215819 2.421657 2.686492 3.747830 3.732120 39 H 3.706556 3.898861 2.123256 3.543490 4.880036 40 H 5.157411 5.039519 3.415613 5.663733 6.461511 41 H 5.580451 5.721833 3.413911 5.319528 6.971026 42 H 4.941638 2.860260 3.751097 6.231017 5.505667 43 H 4.934560 5.319886 7.125693 5.813687 3.485923 44 H 6.436923 4.441727 4.784909 7.210850 7.007913 45 H 6.334629 6.780282 8.538397 6.894960 4.845077 46 H 4.522986 5.212744 6.146626 4.512191 3.689293 47 H 8.269175 8.652916 10.348886 8.608951 6.854174 48 H 6.998266 7.509591 8.502978 6.866337 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609480 6.740382 0.000000 19 C 1.380141 2.779848 7.964389 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402225 4.188456 6.811778 4.132512 4.810840 22 C 6.622629 7.216203 1.368392 7.975530 8.487754 23 C 2.358200 2.380525 8.590340 1.383466 1.382244 24 C 7.874280 7.707616 1.466548 9.219142 9.076529 25 C 4.522266 4.151364 7.325860 5.119916 4.784048 26 C 9.083244 9.060684 2.503737 10.444407 10.427694 27 C 8.064131 7.477994 2.472177 9.355004 8.845351 28 C 10.270691 10.044788 3.768999 11.622403 11.422490 29 C 9.377956 8.637873 3.748474 10.650238 9.992450 30 C 10.408266 9.860949 4.259104 11.721397 11.230585 31 C 11.749446 11.073398 5.686460 13.046635 12.431122 32 H 2.760817 3.816944 4.306999 3.974930 4.781503 33 H 4.116698 4.454791 3.602449 5.440109 5.705747 34 H 2.947729 4.203394 4.621957 4.235533 5.205819 35 H 4.576352 3.790142 4.033838 5.595151 4.953750 36 H 3.408792 2.926055 5.315652 4.184067 3.783260 37 H 4.576544 4.561195 4.306014 5.529215 5.512099 38 H 3.955201 2.860589 4.879356 5.003833 4.168827 39 H 3.341528 1.079702 6.513795 3.859481 2.144234 40 H 2.146752 3.858636 8.628147 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338383 4.694750 7.039683 4.004240 5.209400 43 H 7.534216 8.247876 2.209274 8.878382 9.507500 44 H 5.391277 4.667079 8.066020 5.860525 5.182444 45 H 9.207990 9.454526 2.733926 10.574682 10.798336 46 H 7.300181 6.520101 2.654665 8.544040 7.873873 47 H 11.200690 11.071991 4.642849 12.562479 12.449445 48 H 9.714039 8.717962 4.613319 10.928726 10.035600 21 22 23 24 25 21 C 0.000000 22 C 6.780112 0.000000 23 C 4.763773 8.794369 0.000000 24 C 7.858179 2.533826 9.730166 0.000000 25 C 2.084631 7.647186 5.213019 8.084678 0.000000 26 C 8.895687 3.025002 11.030071 1.398391 9.195960 27 C 8.066027 3.762966 9.672800 1.398286 7.950464 28 C 9.966155 4.404188 12.122372 2.416914 10.061396 29 C 9.230751 4.943138 10.896712 2.417045 8.932871 30 C 10.122753 5.206366 12.067112 2.792794 9.945865 31 C 11.372012 6.610484 13.330344 4.220170 11.050781 32 H 4.770407 4.224607 4.818662 5.677303 5.910394 33 H 3.242544 3.771768 6.090678 4.619507 3.878426 34 H 2.644510 4.386039 5.191177 5.900045 4.125571 35 H 6.310434 4.835700 5.722508 4.811636 6.487978 36 H 5.977275 5.788441 4.312083 6.337269 6.423217 37 H 6.866094 4.695511 5.916396 5.335347 7.509513 38 H 3.744343 5.583959 5.055361 5.570195 3.224902 39 H 4.676466 7.180694 3.364805 7.310549 4.233853 40 H 4.580513 8.491035 2.155721 9.946746 5.813564 41 H 5.645370 9.351516 2.135856 9.737068 5.297899 42 H 1.077179 6.805460 4.890377 8.200875 3.141137 43 H 7.495836 1.076215 9.760843 2.939876 8.430396 44 H 3.125130 8.496517 5.740713 8.695962 1.076922 45 H 9.011418 2.729077 11.279739 2.155586 9.531880 46 H 7.465840 4.019536 8.764749 2.137951 7.245510 47 H 10.812131 5.065279 13.112438 3.397100 10.965721 48 H 9.583919 5.880746 11.042272 3.397311 9.067729 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111780 8.060189 7.485677 8.364497 33 H 5.684643 4.935813 6.782450 6.166369 6.994884 34 H 6.905681 6.393426 8.135106 7.703932 8.492299 35 H 6.155310 4.567276 7.079534 5.745972 6.908934 36 H 7.641651 6.262164 8.679879 7.488453 8.617486 37 H 6.510025 5.477960 7.585314 6.716403 7.679778 38 H 6.878425 5.241749 7.733336 6.315562 7.492511 39 H 8.692010 6.902663 9.568027 7.970173 9.251657 40 H 11.115089 10.188870 12.341799 11.511519 12.528658 41 H 11.112971 9.373984 12.033269 10.441317 11.732309 42 H 9.172697 8.566248 10.323517 9.787171 10.608022 43 H 2.918231 4.306192 4.251122 5.305739 5.287652 44 H 9.810043 8.420324 10.573004 9.292772 10.339592 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389219 47 H 2.141336 3.862110 1.080322 3.397360 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310380 3.326631 0.000000 34 H 9.860006 2.569550 1.773748 0.000000 35 H 8.144498 3.051610 4.221806 4.677291 0.000000 36 H 9.885692 2.507717 4.711253 4.520813 1.771418 37 H 8.978015 2.481677 4.887656 4.824466 1.768631 38 H 8.661098 4.021567 2.530848 3.477145 3.441559 39 H 10.395785 4.260705 4.486809 4.652143 3.443781 40 H 13.880465 4.514211 6.118360 4.702371 6.481141 41 H 12.868367 5.748868 6.554735 6.208340 5.498384 42 H 11.904142 4.686801 3.636813 2.543239 6.701917 43 H 6.621749 5.159313 4.589513 5.146973 5.893661 44 H 11.355623 6.844791 4.764703 5.173443 7.097980 45 H 4.571689 6.838857 5.867999 6.893401 6.637267 46 H 4.588435 5.533690 4.471815 5.918452 3.687670 47 H 2.665327 8.940389 7.657945 8.959190 8.104040 48 H 2.666965 8.006619 6.669957 8.255153 5.947851 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923665 4.785407 0.000000 39 H 3.030771 4.588932 2.400732 0.000000 40 H 5.012733 6.203721 5.973795 4.938234 0.000000 41 H 4.425029 6.191361 4.726525 2.496964 4.284237 42 H 6.213078 6.990967 4.555227 5.339211 4.216704 43 H 6.831243 5.669364 6.558957 8.232599 9.327569 44 H 7.099281 8.264028 3.743435 4.593968 6.582510 45 H 7.975071 6.751371 7.385605 9.197421 11.158003 46 H 5.407607 4.834121 4.361572 5.890326 9.428239 47 H 9.673619 8.510774 8.750578 10.620954 13.245272 48 H 7.710665 7.101402 6.423414 7.945956 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.390224 7.451944 0.000000 44 H 5.497806 4.153381 9.283172 0.000000 45 H 11.556151 9.167808 2.260233 10.223845 0.000000 46 H 8.356572 8.027112 4.769047 7.687962 4.279918 47 H 13.081596 11.124376 4.703257 11.485177 2.451355 48 H 10.378812 10.227664 6.322888 9.316560 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892384 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2473039443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074720208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2798 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1455 484. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003422 -0.000002026 2 9 0.000000209 -0.000003824 -0.000001285 3 9 0.000000275 -0.000000418 -0.000001650 4 8 -0.000000132 0.000001551 0.000000532 5 7 -0.000001021 -0.000002051 0.000002875 6 7 0.000000168 0.000000201 -0.000001204 7 7 -0.000000979 -0.000000253 0.000003950 8 7 -0.000001628 -0.000002654 0.000004778 9 7 -0.000000303 0.000005624 0.000001819 10 6 0.000000031 -0.000000368 0.000000016 11 6 0.000000565 -0.000000749 -0.000002152 12 6 -0.000000390 -0.000002108 0.000001166 13 6 0.000000094 -0.000000453 -0.000000441 14 6 0.000000924 0.000001127 -0.000003419 15 6 0.000000432 -0.000001035 -0.000001958 16 6 0.000000197 -0.000001995 -0.000001375 17 6 0.000000157 0.000001351 -0.000000349 18 6 0.000000403 -0.000000522 -0.000001045 19 6 0.000000116 -0.000002165 -0.000001696 20 6 0.000000133 0.000001335 -0.000000740 21 6 -0.000000761 -0.000003149 0.000003473 22 6 0.000000200 -0.000002578 -0.000001393 23 6 0.000000594 -0.000000450 -0.000000825 24 6 0.000000092 0.000000726 -0.000000571 25 6 -0.000001109 -0.000000608 0.000005228 26 6 0.000000098 0.000000134 -0.000000408 27 6 0.000000084 0.000002641 0.000000184 28 6 -0.000000010 0.000001372 0.000000098 29 6 0.000000053 0.000003976 0.000000654 30 6 -0.000000089 0.000003281 0.000000776 31 6 -0.000000088 0.000004653 0.000001220 32 1 0.000000691 -0.000002062 -0.000002772 33 1 -0.000000486 -0.000001735 0.000001705 34 1 -0.000000252 -0.000003380 0.000000565 35 1 0.000000777 0.000002327 -0.000002784 36 1 0.000000968 0.000001337 -0.000003729 37 1 0.000001264 0.000000741 -0.000004842 38 1 -0.000000379 0.000001524 0.000001895 39 1 0.000000106 0.000002686 0.000000001 40 1 0.000000451 -0.000003505 -0.000001928 41 1 0.000000232 0.000002691 -0.000000560 42 1 -0.000000922 -0.000004731 0.000002807 43 1 0.000000220 -0.000003522 -0.000001368 44 1 -0.000001627 0.000000356 0.000006262 45 1 0.000000161 -0.000001410 -0.000000739 46 1 0.000000122 0.000003208 -0.000000032 47 1 -0.000000039 0.000000826 0.000000262 48 1 -0.000000063 0.000005476 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000054 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.68D-11 DEPred=-2.02D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.74647070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13521 D5 -2.87251 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12704 D13 1.96350 -0.00000 0.00000 -0.00003 -0.00003 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00003 -0.00003 -2.24634 D15 -0.17689 -0.00000 0.00000 -0.00003 -0.00003 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00002 -0.00002 -0.90843 D31 1.24179 -0.00000 0.00000 -0.00002 -0.00002 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00002 -0.00002 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00002 -0.00002 -0.81956 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18635 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94663 -0.00000 0.00000 -0.00002 -0.00002 -2.94665 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00001 -0.00001 1.25176 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00001 -0.00001 1.26302 D48 -3.03395 0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19062 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94898 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21342 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00003 -0.00003 1.85359 D64 -1.27816 -0.00000 0.00000 -0.00003 -0.00003 -1.27819 D65 -2.27087 -0.00000 0.00000 -0.00003 -0.00003 -2.27090 D66 0.88054 -0.00000 0.00000 -0.00003 -0.00003 0.88051 D67 -0.17793 -0.00000 0.00000 -0.00003 -0.00003 -0.17796 D68 2.97348 -0.00000 0.00000 -0.00003 -0.00003 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14023 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03715 -0.00000 0.00000 -0.00004 -0.00004 -3.03719 D90 0.10464 -0.00000 0.00000 -0.00004 -0.00004 0.10461 D91 0.11001 -0.00000 0.00000 -0.00004 -0.00004 0.10997 D92 -3.03138 -0.00000 0.00000 -0.00004 -0.00004 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14107 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.056788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735930 -1.589703 2.604821 2 9 0 -3.553219 -0.922604 1.742778 3 9 0 -6.929462 -0.949154 -1.488836 4 8 0 -0.781924 0.296195 -1.225476 5 7 0 -2.162982 1.985911 0.796614 6 7 0 1.557654 -1.052110 0.242965 7 7 0 -1.952320 2.722414 -0.314861 8 7 0 -3.770039 3.465073 0.788672 9 7 0 8.637575 0.813652 -1.740362 10 6 0 -1.499932 -0.193382 -0.121931 11 6 0 -0.867505 -1.557381 0.270767 12 6 0 -1.362024 0.809637 1.042975 13 6 0 -2.968106 -0.399161 -0.485150 14 6 0 -0.773072 -2.484129 -0.937954 15 6 0 0.486267 -1.378397 0.890782 16 6 0 -3.928671 -0.756620 0.453159 17 6 0 -3.409639 -0.235963 -1.795241 18 6 0 2.649084 -0.943722 1.072459 19 6 0 -5.261912 -0.947351 0.151697 20 6 0 -4.738696 -0.418086 -2.151160 21 6 0 -3.256440 2.432397 1.429537 22 6 0 2.388548 -1.197871 2.391559 23 6 0 -5.642521 -0.770708 -1.166601 24 6 0 3.943399 -0.573154 0.490916 25 6 0 -2.940980 3.596738 -0.270604 26 6 0 5.117476 -0.564189 1.250495 27 6 0 4.009622 -0.218124 -0.859924 28 6 0 6.324772 -0.207212 0.682289 29 6 0 5.212702 0.139655 -1.438560 30 6 0 6.379309 0.147844 -0.669345 31 6 0 7.625312 0.515394 -1.260775 32 1 0 -1.527371 -1.994832 1.021253 33 1 0 -0.315945 1.101874 1.117557 34 1 0 -1.683448 0.381060 1.987353 35 1 0 -0.090131 -2.060857 -1.669901 36 1 0 -1.751058 -2.613696 -1.398584 37 1 0 -0.399880 -3.460429 -0.633895 38 1 0 -1.005497 1.237569 -1.313750 39 1 0 -2.679801 0.034346 -2.543589 40 1 0 -5.973247 -1.219457 0.915797 41 1 0 -5.075226 -0.290663 -3.169003 42 1 0 -3.627241 1.983646 2.335873 43 1 0 3.062516 -1.175364 3.230308 44 1 0 -3.059328 4.354108 -1.027006 45 1 0 5.093026 -0.845589 2.293883 46 1 0 3.100970 -0.226730 -1.443286 47 1 0 7.228197 -0.204204 1.274665 48 1 0 5.256853 0.414146 -2.482600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425487 0.000000 3 F 8.713585 4.673655 0.000000 4 O 4.531188 4.239820 6.277936 0.000000 5 N 4.945535 3.359679 6.046256 2.975115 0.000000 6 N 2.557851 5.327967 8.662614 3.073739 4.835208 7 N 5.860510 4.481396 6.295282 2.843516 1.349886 8 N 7.010914 4.495447 5.886798 4.798688 2.184174 9 N 9.332349 12.796965 15.668548 9.447743 11.156276 10 C 3.792620 2.867907 5.649728 1.404646 2.456151 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549311 2.879534 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824838 14 C 3.953270 4.165801 6.368733 2.795165 4.992177 15 C 1.744968 4.153443 7.799992 2.981797 4.283218 16 C 5.204054 1.353378 3.579548 3.718636 3.279801 17 C 6.195071 3.606891 3.604398 2.740932 3.634361 18 C 2.534874 6.238457 9.915080 4.311580 5.640463 19 C 6.511877 2.334905 2.339247 4.849052 4.315473 20 C 7.345990 4.101542 2.349503 4.125910 4.593786 21 C 5.787711 3.382636 5.782982 4.211375 1.339997 22 C 1.711771 5.983418 10.096764 5.036573 5.778992 23 C 7.455133 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608453 11.058024 5.102004 6.627983 25 C 6.977600 4.985278 6.169053 4.057941 2.083026 26 C 4.699343 8.692051 12.360455 6.455510 7.727489 27 C 4.960116 8.029130 10.981507 4.832915 6.760395 28 C 6.069808 9.960478 13.451356 7.375508 8.767259 29 C 6.275437 9.385664 12.190988 6.000455 7.924985 30 C 6.751812 10.277126 13.379027 7.184327 8.859925 31 C 8.175442 11.663992 14.630050 8.410167 10.109697 32 H 2.791836 2.402984 6.047857 3.294280 4.037422 33 H 3.250074 3.869025 7.398554 2.521122 2.072697 34 H 3.180969 2.292466 6.432264 3.337995 2.055081 35 H 4.379225 4.993493 6.931458 2.496354 5.172691 36 H 4.822958 3.996965 5.440102 3.071913 5.113214 37 H 3.908831 4.693897 7.047898 3.822060 5.900635 38 H 5.136267 4.527648 6.317102 0.971578 2.520599 39 H 6.388340 4.477897 4.487694 2.325495 3.902905 40 H 6.928415 2.574597 2.601859 5.816535 4.980632 41 H 8.294220 5.180873 2.587424 4.749120 5.421261 42 H 5.646097 2.967074 5.842463 4.860712 2.124471 43 H 2.444568 6.785616 11.052652 6.066235 6.574371 44 H 7.932405 5.979910 6.581475 4.657534 3.120478 45 H 4.431103 8.664133 12.603964 6.942953 7.931511 46 H 4.882447 7.410363 10.056517 3.923998 6.133688 47 H 6.770410 10.815459 14.444072 8.406137 9.655019 48 H 7.094788 9.861952 12.302538 6.169368 8.263029 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006215 2.252428 0.000000 9 N 7.585509 10.854552 12.937347 0.000000 10 C 3.196779 2.956982 4.400781 10.315158 0.000000 11 C 2.477391 4.453810 5.823914 10.000649 1.553921 12 C 3.553961 2.418860 3.593681 10.379739 1.543396 13 C 4.630226 3.287103 4.147050 11.736196 1.526371 14 C 2.979519 5.374659 6.881573 10.003975 2.538058 15 C 1.293832 4.921070 6.448703 8.841483 2.524843 16 C 5.498296 4.074248 4.237974 12.852542 2.558660 17 C 5.430872 3.614871 4.528151 12.092976 2.539441 18 C 1.375147 6.044678 7.792506 6.845608 4.382227 19 C 6.820981 4.963694 4.701160 14.137778 3.846536 20 C 6.765932 4.582426 4.965867 13.439143 3.828558 21 C 6.060136 2.197218 1.319437 12.415160 3.519530 22 C 2.308266 6.444880 7.889264 7.756890 4.737817 23 C 7.342246 5.152178 5.027038 14.379170 4.311112 24 C 2.445947 6.802172 8.711662 5.379324 5.490870 25 C 6.489472 1.320549 1.351569 11.998696 4.057552 26 C 3.731691 7.951987 9.769143 4.820246 6.768392 27 C 2.814968 6.669978 8.763957 4.822622 5.558816 28 C 4.861303 8.836699 10.742542 3.501495 7.865936 29 C 4.196094 7.698758 9.834054 3.503586 6.848641 30 C 5.051787 8.727549 10.776785 2.586532 7.905601 31 C 6.444748 9.874042 11.948006 1.159155 9.223307 32 H 3.318409 4.921198 5.907132 10.901387 2.133739 33 H 2.985788 2.712138 4.198052 9.402994 2.148451 34 H 3.949887 3.294604 3.911756 10.982100 2.193796 35 H 2.718790 5.308819 7.079703 9.189158 2.805568 36 H 4.010088 5.448763 6.768441 10.944735 2.747876 37 H 3.225030 6.382742 7.832256 10.058213 3.485085 38 H 3.773027 2.024602 4.126092 9.661809 1.926790 39 H 5.186646 3.566815 4.905351 11.372577 2.703402 40 H 7.562749 5.763742 5.178330 14.988824 4.705343 41 H 7.497761 5.193968 5.610014 13.831176 4.698599 42 H 6.362328 3.221417 2.146823 12.977299 3.912249 43 H 3.347241 7.273889 8.612726 7.729492 5.746105 44 H 7.221949 2.096436 2.142937 12.241783 4.891885 45 H 4.092404 8.317036 9.970025 5.620680 7.051852 46 H 2.430333 5.958735 8.113064 5.641334 4.787002 47 H 5.825668 9.765939 11.604352 3.480340 8.839165 48 H 4.823141 7.873968 10.074431 3.484222 7.183035 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515037 2.525046 0.000000 14 C 1.526036 3.888424 3.061094 0.000000 15 C 1.499717 2.868246 3.845099 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857109 4.479933 17 C 3.532277 3.652598 1.392092 3.569408 4.868055 18 C 3.658646 4.377686 5.854530 4.257437 2.213533 19 C 4.438145 4.369269 2.442875 4.868132 5.811507 20 C 4.706362 4.807465 2.431242 4.633203 6.121752 21 C 4.792503 2.524201 3.430289 5.995361 5.368450 22 C 3.902421 4.462686 6.132466 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167168 6.493393 24 C 4.915482 5.510390 6.982254 5.285697 3.572124 25 C 5.581874 3.462155 4.001746 6.490156 6.151975 26 C 6.145428 6.626793 8.271416 6.570695 4.715975 27 C 5.182513 5.790674 6.990130 5.292923 4.101858 28 C 7.329471 7.762146 9.367888 7.628167 5.958463 29 C 6.539927 7.059315 8.253783 6.554719 5.483567 30 C 7.503860 7.956020 9.365218 7.626007 6.284215 31 C 8.875244 9.282567 10.661074 8.923800 7.692958 32 H 1.090878 2.809423 2.625097 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158546 2.616622 34 H 2.714771 1.085744 2.893503 4.194700 3.000970 35 H 2.150346 4.149355 3.528116 1.086882 2.712025 36 H 2.164070 4.222767 2.686955 1.088772 3.431149 37 H 2.158397 4.687331 3.998658 1.088525 2.728507 38 H 3.215817 2.421650 2.686502 3.747837 3.732104 39 H 3.706564 3.898854 2.123257 3.543501 4.880035 40 H 5.157408 5.039521 3.415613 5.663709 6.461517 41 H 5.580457 5.721825 3.413911 5.319530 6.971027 42 H 4.941627 2.860260 3.751053 6.230990 5.505685 43 H 4.934560 5.319888 7.125694 5.813692 3.485923 44 H 6.436925 4.441727 4.784924 7.210852 7.007907 45 H 6.334633 6.780282 8.538394 6.894976 4.845080 46 H 4.522986 5.212856 6.146660 4.512141 3.689293 47 H 8.269177 8.652945 10.348891 8.608952 6.854175 48 H 6.998265 7.509703 8.503013 6.866289 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609494 6.740382 0.000000 19 C 1.380141 2.779848 7.964401 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402211 4.188413 6.811821 4.132492 4.810793 22 C 6.622640 7.216199 1.368392 7.975543 8.487754 23 C 2.358199 2.380525 8.590346 1.383465 1.382244 24 C 7.874298 7.707618 1.466548 9.219156 9.076529 25 C 4.522288 4.151355 7.325873 5.119942 4.784045 26 C 9.083257 9.060680 2.503737 10.444418 10.427690 27 C 8.064160 7.478006 2.472178 9.355026 8.845357 28 C 10.270708 10.044786 3.769000 11.622417 11.422487 29 C 9.377986 8.637886 3.748474 10.650261 9.992457 30 C 10.408291 9.860956 4.259105 11.721416 11.230587 31 C 11.749473 11.073406 5.686461 13.046656 12.431124 32 H 2.760822 3.816961 4.306998 3.974939 4.781521 33 H 4.116699 4.454788 3.602485 5.440110 5.705744 34 H 2.947726 4.203387 4.622003 4.235530 5.205810 35 H 4.576331 3.790129 4.033836 5.595126 4.953732 36 H 3.408765 2.926062 5.315648 4.184038 3.783259 37 H 4.576531 4.561201 4.306001 5.529201 5.512102 38 H 3.955212 2.860599 4.879343 5.003847 4.168840 39 H 3.341528 1.079702 6.513789 3.859481 2.144235 40 H 2.146751 3.858636 8.628161 1.078836 3.401843 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338342 4.694690 7.039741 4.004187 5.209330 43 H 7.534228 8.247872 2.209275 8.878397 9.507501 44 H 5.391307 4.667082 8.066023 5.860562 5.182455 45 H 9.207996 9.454517 2.733927 10.574690 10.798330 46 H 7.300215 6.520121 2.654666 8.544066 7.873885 47 H 11.200703 11.071986 4.642849 12.562490 12.449440 48 H 9.714074 8.717981 4.613319 10.928752 10.035610 21 22 23 24 25 21 C 0.000000 22 C 6.780134 0.000000 23 C 4.763737 8.794375 0.000000 24 C 7.858246 2.533826 9.730172 0.000000 25 C 2.084631 7.647173 5.213033 8.084713 0.000000 26 C 8.895732 3.025001 11.030074 1.398391 9.195964 27 C 8.066136 3.762968 9.672811 1.398285 7.950556 28 C 9.966220 4.404188 12.122376 2.416914 10.061421 29 C 9.230873 4.943141 10.896724 2.417045 8.932977 30 C 10.122853 5.206367 12.067120 2.792795 9.945937 31 C 11.372124 6.610485 13.330353 4.220171 11.050866 32 H 4.770401 4.224608 4.818676 5.677301 5.910400 33 H 3.242551 3.771763 6.090677 4.619568 3.878420 34 H 2.644512 4.386064 5.191170 5.900106 4.125571 35 H 6.310416 4.835706 5.722484 4.811627 6.487970 36 H 5.977248 5.788444 4.312065 6.337259 6.423219 37 H 6.866082 4.695516 5.916389 5.335319 7.509512 38 H 3.744326 5.583926 5.055375 5.570198 3.224891 39 H 4.676419 7.180684 3.364805 7.310545 4.233829 40 H 4.580502 8.491051 2.155722 9.946763 5.813598 41 H 5.645317 9.351513 2.135856 9.737063 5.297887 42 H 1.077179 6.805503 4.890310 8.200956 3.141137 43 H 7.495860 1.076215 9.760851 2.939877 8.430379 44 H 3.125130 8.496495 5.740741 8.695987 1.076922 45 H 9.011430 2.729074 11.279739 2.155586 9.531847 46 H 7.465971 4.019540 8.764764 2.137951 7.245636 47 H 10.812181 5.065277 13.112440 3.397100 10.965727 48 H 9.584066 5.880749 11.042286 3.397311 9.067871 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111777 8.060188 7.485673 8.364495 33 H 5.684673 4.935925 6.782498 6.166485 6.994971 34 H 6.905724 6.393517 8.135161 7.704028 8.492378 35 H 6.155314 4.567243 7.079532 5.745939 6.908917 36 H 7.641653 6.262137 8.679875 7.488424 8.617468 37 H 6.510019 5.477896 7.585295 6.716336 7.679733 38 H 6.878407 5.241796 7.733331 6.315615 7.492538 39 H 8.691999 6.902671 9.568019 7.970182 9.251657 40 H 11.115103 10.188892 12.341816 11.511544 12.528680 41 H 11.112963 9.373984 12.033260 10.441315 11.732304 42 H 9.172763 8.566364 10.323602 9.787300 10.608136 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810035 8.420409 10.573015 9.292872 10.339654 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761172 0.000000 33 H 8.310474 3.326621 0.000000 34 H 9.860091 2.569546 1.773748 0.000000 35 H 8.144477 3.051610 4.221821 4.677298 0.000000 36 H 9.885672 2.507716 4.711259 4.520807 1.771418 37 H 8.977965 2.481678 4.887661 4.824471 1.768631 38 H 8.661132 4.021568 2.530839 3.477140 3.441563 39 H 10.395787 4.260723 4.486805 4.652136 3.443777 40 H 13.880488 4.514215 6.118361 4.702367 6.481114 41 H 12.868361 5.748887 6.554731 6.208330 5.498369 42 H 11.904267 4.686786 3.636825 2.543242 6.701893 43 H 6.621751 5.159313 4.589502 5.146996 5.893668 44 H 11.355699 6.844801 4.764696 5.173443 7.097973 45 H 4.571688 6.838860 5.867991 6.893419 6.637287 46 H 4.588434 5.533686 4.471958 5.918559 3.687615 47 H 2.665328 8.940388 7.657976 8.959234 8.104046 48 H 2.666965 8.006613 6.670096 8.255262 5.947803 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923685 4.785411 0.000000 39 H 3.030797 4.588946 2.400739 0.000000 40 H 5.012697 6.203701 5.973809 4.938234 0.000000 41 H 4.425037 6.191368 4.726537 2.496964 4.284237 42 H 6.213033 6.990946 4.555207 5.339154 4.216660 43 H 6.831247 5.669371 6.558920 8.232588 9.327588 44 H 7.099291 8.264030 3.743428 4.593953 6.582555 45 H 7.975086 6.751391 7.385563 9.197406 11.158014 46 H 5.407567 4.834033 4.361654 5.890343 9.428265 47 H 9.673620 8.510767 8.750561 10.620942 13.245287 48 H 7.710625 7.101315 6.423494 7.945971 11.846219 41 42 43 44 45 41 H 0.000000 42 H 6.129665 0.000000 43 H 10.390222 7.451993 0.000000 44 H 5.497808 4.153381 9.283143 0.000000 45 H 11.556141 9.167845 2.260225 10.223797 0.000000 46 H 8.356576 8.027242 4.769053 7.688084 4.279919 47 H 13.081585 11.124450 4.703253 11.485167 2.451354 48 H 10.378813 10.227812 6.322893 9.316701 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892394 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2459842053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061522749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3285 2935. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000003528 -0.000002172 2 9 0.000000206 -0.000003785 -0.000001438 3 9 0.000000538 -0.000000408 -0.000001476 4 8 -0.000000022 0.000001364 0.000000541 5 7 -0.000000524 -0.000001784 0.000002867 6 7 0.000000548 0.000000238 -0.000001359 7 7 -0.000001086 -0.000000287 0.000003995 8 7 -0.000001035 -0.000002320 0.000005104 9 7 -0.000000174 0.000005720 0.000001730 10 6 0.000000041 -0.000000393 -0.000000463 11 6 0.000000460 -0.000000652 -0.000002094 12 6 -0.000000404 -0.000001854 0.000001342 13 6 0.000000189 -0.000000324 -0.000000748 14 6 0.000000925 0.000000974 -0.000003486 15 6 0.000000388 -0.000001175 -0.000001582 16 6 0.000000217 -0.000002224 -0.000000857 17 6 0.000000132 0.000001279 -0.000000376 18 6 0.000000071 -0.000000619 -0.000001071 19 6 0.000000542 -0.000002137 -0.000001218 20 6 0.000000336 0.000001344 -0.000000641 21 6 -0.000001312 -0.000003394 0.000003465 22 6 0.000000371 -0.000002510 -0.000001487 23 6 -0.000000057 -0.000000346 -0.000001779 24 6 0.000000225 0.000000768 -0.000000314 25 6 -0.000001631 -0.000000822 0.000005044 26 6 0.000000077 0.000000026 -0.000000357 27 6 0.000000078 0.000002775 -0.000000086 28 6 0.000000008 0.000001301 0.000000354 29 6 -0.000000133 0.000003973 0.000000585 30 6 -0.000000033 0.000003325 0.000000624 31 6 -0.000000211 0.000004565 0.000001377 32 1 0.000000573 -0.000001986 -0.000002805 33 1 -0.000000530 -0.000001703 0.000001732 34 1 -0.000000324 -0.000003580 0.000000665 35 1 0.000000842 0.000002397 -0.000002830 36 1 0.000001029 0.000001387 -0.000003631 37 1 0.000001269 0.000000783 -0.000004811 38 1 -0.000000484 0.000001499 0.000001849 39 1 0.000000055 0.000002631 0.000000133 40 1 0.000000245 -0.000003516 -0.000001894 41 1 0.000000240 0.000002659 -0.000000498 42 1 -0.000000864 -0.000004625 0.000002810 43 1 0.000000218 -0.000003487 -0.000001374 44 1 -0.000001535 0.000000334 0.000006205 45 1 0.000000136 -0.000001426 -0.000000854 46 1 0.000000122 0.000003204 0.000000027 47 1 -0.000000015 0.000000833 0.000000224 48 1 -0.000000048 0.000005507 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000066 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -3.14D-11 DEPred=-3.06D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.20569223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46462 0.53538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 -0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 -0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 0.00000 -0.00000 2.05701 R29 2.60809 0.00000 -0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 -0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A4 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 -0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 -0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 0.00000 -0.00000 2.17802 A39 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 -0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 -0.00000 0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 -0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13521 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79569 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32850 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 -0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01574 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12704 0.00000 0.00001 0.00000 0.00001 3.12706 D13 1.96347 0.00000 0.00002 0.00000 0.00002 1.96348 D14 -2.24634 0.00000 0.00002 0.00000 0.00002 -2.24632 D15 -0.17692 0.00000 0.00002 0.00000 0.00002 -0.17691 D16 -0.02215 -0.00000 -0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D30 -0.90843 0.00000 0.00001 0.00000 0.00001 -0.90842 D31 1.24178 0.00000 0.00001 0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 0.00000 0.00001 -2.96975 D34 -0.81956 0.00000 0.00001 0.00000 0.00001 -0.81955 D35 1.23091 0.00000 0.00001 0.00000 0.00001 1.23092 D36 1.18633 0.00000 0.00001 0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 0.00000 0.00001 -2.94664 D38 -0.89618 0.00000 0.00001 0.00000 0.00001 -0.89618 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25176 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85144 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91696 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00000 -0.00000 0.00000 -3.03396 D49 0.10963 -0.00000 0.00001 -0.00000 0.00001 0.10963 D50 1.19062 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94898 0.00000 0.00001 0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00001 0.00000 0.00001 -0.93016 D53 2.21342 0.00000 0.00001 0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03595 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00002 0.00000 0.00002 1.85360 D64 -1.27819 0.00000 0.00002 -0.00000 0.00002 -1.27818 D65 -2.27090 0.00000 0.00002 0.00000 0.00002 -2.27088 D66 0.88051 0.00000 0.00002 0.00000 0.00002 0.88053 D67 -0.17796 0.00000 0.00002 0.00000 0.00002 -0.17795 D68 2.97345 0.00000 0.00002 -0.00000 0.00002 2.97346 D69 0.00665 0.00000 -0.00000 0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D89 -3.03719 0.00000 0.00002 -0.00000 0.00002 -3.03717 D90 0.10461 0.00000 0.00002 -0.00000 0.00002 0.10462 D91 0.10997 0.00000 0.00002 -0.00000 0.00002 0.10999 D92 -3.03143 0.00000 0.00002 -0.00000 0.00002 -3.03140 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 -0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00365 0.00000 0.00000 -0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D112 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13734 0.00000 -0.00000 0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.942853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735926 -1.589735 2.604817 2 9 0 -3.553211 -0.922578 1.742785 3 9 0 -6.929471 -0.949140 -1.488811 4 8 0 -0.781924 0.296171 -1.225495 5 7 0 -2.162960 1.985911 0.796595 6 7 0 1.557649 -1.052118 0.242965 7 7 0 -1.952314 2.722398 -0.314894 8 7 0 -3.770002 3.465089 0.788668 9 7 0 8.637559 0.813708 -1.740340 10 6 0 -1.499929 -0.193392 -0.121943 11 6 0 -0.867509 -1.557392 0.270763 12 6 0 -1.362007 0.809634 1.042956 13 6 0 -2.968106 -0.399164 -0.485152 14 6 0 -0.773079 -2.484147 -0.937953 15 6 0 0.486262 -1.378413 0.890780 16 6 0 -3.928669 -0.756605 0.453167 17 6 0 -3.409644 -0.235980 -1.795242 18 6 0 2.649079 -0.943736 1.072460 19 6 0 -5.261913 -0.947329 0.151714 20 6 0 -4.738704 -0.418098 -2.151153 21 6 0 -3.256401 2.432415 1.429535 22 6 0 2.388544 -1.197898 2.391558 23 6 0 -5.642527 -0.770700 -1.166585 24 6 0 3.943391 -0.573156 0.490921 25 6 0 -2.940965 3.596732 -0.270627 26 6 0 5.117472 -0.564216 1.250494 27 6 0 4.009609 -0.218087 -0.859910 28 6 0 6.324766 -0.207224 0.682293 29 6 0 5.212686 0.139706 -1.438541 30 6 0 6.379297 0.147871 -0.669331 31 6 0 7.625297 0.515436 -1.260756 32 1 0 -1.527380 -1.994836 1.021250 33 1 0 -0.315925 1.101865 1.117527 34 1 0 -1.683425 0.381064 1.987339 35 1 0 -0.090133 -2.060883 -1.669900 36 1 0 -1.751065 -2.613709 -1.398585 37 1 0 -0.399895 -3.460448 -0.633887 38 1 0 -1.005499 1.237544 -1.313779 39 1 0 -2.679808 0.034314 -2.543598 40 1 0 -5.973247 -1.219420 0.915820 41 1 0 -5.075238 -0.290686 -3.168996 42 1 0 -3.627187 1.983680 2.335885 43 1 0 3.062511 -1.175394 3.230307 44 1 0 -3.059321 4.354093 -1.027037 45 1 0 5.093027 -0.845649 2.293873 46 1 0 3.100953 -0.226674 -1.443267 47 1 0 7.228195 -0.204236 1.274664 48 1 0 5.256833 0.414228 -2.482573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713579 4.673655 0.000000 4 O 4.531203 4.239820 6.277935 0.000000 5 N 4.945549 3.359670 6.046258 2.975119 0.000000 6 N 2.557852 5.327958 8.662613 3.073737 4.835190 7 N 5.860532 4.481379 6.295266 2.843516 1.349886 8 N 7.010923 4.495438 5.886814 4.798698 2.184174 9 N 9.332349 12.796942 15.668546 9.447728 11.156223 10 C 3.792629 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127752 6.341408 2.383655 3.809159 12 C 3.549324 2.879531 6.363945 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953263 4.165812 6.368740 2.795161 4.992178 15 C 1.744968 4.153438 7.799989 2.981803 4.283214 16 C 5.204051 1.353377 3.579548 3.718635 3.279797 17 C 6.195072 3.606891 3.604398 2.740932 3.634369 18 C 2.534874 6.238444 9.915077 4.311583 5.640448 19 C 6.511872 2.334905 2.339247 4.849051 4.315470 20 C 7.345989 4.101542 2.349503 4.125910 4.593793 21 C 5.787716 3.382632 5.783002 4.211385 1.339997 22 C 1.711771 5.983407 10.096759 5.036584 5.778991 23 C 7.455129 3.585072 1.338617 4.976660 4.853901 24 C 3.973641 7.608437 11.058022 5.102002 6.627955 25 C 6.977617 4.985262 6.169044 4.057947 2.083026 26 C 4.699343 8.692038 12.360453 6.455514 7.727475 27 C 4.960115 8.029108 10.981504 4.832898 6.760342 28 C 6.069808 9.960462 13.451355 7.375507 8.767235 29 C 6.275436 9.385641 12.190985 6.000435 7.924927 30 C 6.751811 10.277105 13.379025 7.184316 8.859881 31 C 8.175441 11.663970 14.630047 8.410154 10.109648 32 H 2.791835 2.402986 6.047849 3.294280 4.037422 33 H 3.250097 3.869023 7.398555 2.521121 2.072697 34 H 3.180973 2.292464 6.432268 3.337995 2.055081 35 H 4.379218 4.993502 6.931472 2.496352 5.172693 36 H 4.822952 3.996982 5.440112 3.071904 5.113216 37 H 3.908818 4.693907 7.047902 3.822059 5.900636 38 H 5.136289 4.527643 6.317094 0.971578 2.520605 39 H 6.388345 4.477896 4.487694 2.325495 3.902915 40 H 6.928408 2.574599 2.601858 5.816535 4.980627 41 H 8.294218 5.180873 2.587425 4.749119 5.421269 42 H 5.646094 2.967082 5.842501 4.860723 2.124471 43 H 2.444568 6.785604 11.052646 6.066247 6.574371 44 H 7.932425 5.979892 6.581458 4.657538 3.120478 45 H 4.431104 8.664124 12.603963 6.942964 7.931514 46 H 4.882445 7.410338 10.056512 3.923968 6.133620 47 H 6.770411 10.815446 14.444071 8.406141 9.655003 48 H 7.094787 9.861926 12.302534 6.169341 8.262957 6 7 8 9 10 6 N 0.000000 7 N 5.184401 0.000000 8 N 7.006199 2.252428 0.000000 9 N 7.585508 10.854511 12.937283 0.000000 10 C 3.196771 2.956977 4.400787 10.315140 0.000000 11 C 2.477391 4.453807 5.823917 10.000649 1.553920 12 C 3.553941 2.418860 3.593681 10.379695 1.543397 13 C 4.630222 3.287091 4.147060 11.736184 1.526371 14 C 2.979525 5.374654 6.881583 10.003988 2.538059 15 C 1.293832 4.921072 6.448700 8.841483 2.524844 16 C 5.498290 4.074231 4.237976 12.852527 2.558660 17 C 5.430871 3.614864 4.528174 12.092971 2.539440 18 C 1.375147 6.044675 7.792488 6.845608 4.382223 19 C 6.820977 4.963675 4.701164 14.137767 3.846536 20 C 6.765932 4.582416 4.965891 13.439142 3.828558 21 C 6.060115 2.197218 1.319437 12.415096 3.519537 22 C 2.308266 6.444893 7.889258 7.756890 4.737819 23 C 7.342245 5.152163 5.027054 14.379165 4.311112 24 C 2.445947 6.802158 8.711631 5.379324 5.490861 25 C 6.489461 1.320549 1.351569 11.998646 4.057552 26 C 3.731690 7.951990 9.769124 4.820246 6.768389 27 C 2.814969 6.669933 8.763900 4.822622 5.558795 28 C 4.861303 8.836692 10.742511 3.501495 7.865929 29 C 4.196094 7.698708 9.833988 3.503586 6.848619 30 C 5.051787 8.727517 10.776733 2.586532 7.905586 31 C 6.444747 9.874005 11.947947 1.159155 9.223290 32 H 3.318410 4.921193 5.907134 10.901389 2.133739 33 H 2.985763 2.712144 4.198050 9.402942 2.148450 34 H 3.949862 3.294604 3.911755 10.982052 2.193796 35 H 2.718794 5.308817 7.079715 9.189170 2.805569 36 H 4.010092 5.448754 6.768454 10.944747 2.747876 37 H 3.225043 6.382738 7.832263 10.058242 3.485085 38 H 3.773027 2.024604 4.126102 9.661789 1.926789 39 H 5.186647 3.566814 4.905378 11.372576 2.703402 40 H 7.562745 5.763721 5.178328 14.988810 4.705344 41 H 7.497762 5.193960 5.610043 13.831180 4.698599 42 H 6.362303 3.221417 2.146823 12.977227 3.912261 43 H 3.347241 7.273905 8.612719 7.729490 5.746108 44 H 7.221941 2.096436 2.142938 12.241737 4.891884 45 H 4.092402 8.317057 9.970024 5.620681 7.051855 46 H 2.430334 5.958671 8.112994 5.641334 4.786974 47 H 5.825667 9.765941 11.604330 3.480340 8.839161 48 H 4.823141 7.873899 10.074350 3.484222 7.183008 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061098 0.000000 15 C 1.499717 2.868241 3.845097 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857119 4.479930 17 C 3.532274 3.652601 1.392092 3.569408 4.868054 18 C 3.658645 4.377669 5.854526 4.257440 2.213533 19 C 4.438145 4.369268 2.442874 4.868143 5.811504 20 C 4.706359 4.807468 2.431242 4.633205 6.121751 21 C 4.792507 2.524201 3.430304 5.995371 5.368444 22 C 3.902421 4.462683 6.132465 4.768222 2.429732 23 C 5.048331 5.069752 2.784765 5.167175 6.493391 24 C 4.915481 5.510363 6.982248 5.285704 3.572124 25 C 5.581874 3.462156 4.001742 6.490157 6.151977 26 C 6.145427 6.626778 8.271414 6.570695 4.715975 27 C 5.182513 5.790627 6.990117 5.292941 4.101858 28 C 7.329470 7.762123 9.367883 7.628170 5.958462 29 C 6.539927 7.059265 8.253768 6.554738 5.483567 30 C 7.503859 7.955982 9.365207 7.626019 6.284214 31 C 8.875243 9.282525 10.661062 8.923813 7.692957 32 H 1.090878 2.809425 2.625091 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158542 2.616619 34 H 2.714768 1.085744 2.893505 4.194699 3.000957 35 H 2.150346 4.149352 3.528125 1.086882 2.712024 36 H 2.164070 4.222768 2.686961 1.088772 3.431149 37 H 2.158397 4.687330 3.998660 1.088525 2.728508 38 H 3.215818 2.421654 2.686497 3.747833 3.732113 39 H 3.706560 3.898858 2.123257 3.543495 4.880036 40 H 5.157410 5.039520 3.415613 5.663722 6.461514 41 H 5.580454 5.721829 3.413911 5.319529 6.971026 42 H 4.941633 2.860260 3.751077 6.231005 5.505675 43 H 4.934560 5.319887 7.125693 5.813689 3.485923 44 H 6.436924 4.441727 4.784916 7.210851 7.007911 45 H 6.334631 6.780281 8.538395 6.894968 4.845079 46 H 4.522986 5.212797 6.146642 4.512167 3.689293 47 H 8.269176 8.652929 10.348888 8.608952 6.854174 48 H 6.998265 7.509643 8.502995 6.866314 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609486 6.740382 0.000000 19 C 1.380141 2.779848 7.964394 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402219 4.188437 6.811797 4.132503 4.810819 22 C 6.622634 7.216201 1.368392 7.975536 8.487754 23 C 2.358199 2.380525 8.590343 1.383465 1.382244 24 C 7.874288 7.707617 1.466548 9.219149 9.076529 25 C 4.522276 4.151360 7.325866 5.119928 4.784047 26 C 9.083249 9.060682 2.503737 10.444412 10.427692 27 C 8.064145 7.478000 2.472177 9.355014 8.845354 28 C 10.270699 10.044787 3.769000 11.622410 11.422489 29 C 9.377970 8.637879 3.748474 10.650249 9.992454 30 C 10.408278 9.860953 4.259105 11.721406 11.230586 31 C 11.749458 11.073402 5.686461 13.046645 12.431123 32 H 2.760819 3.816952 4.306999 3.974934 4.781511 33 H 4.116699 4.454789 3.602466 5.440109 5.705745 34 H 2.947728 4.203391 4.621978 4.235532 5.205815 35 H 4.576343 3.790136 4.033837 5.595139 4.953742 36 H 3.408780 2.926058 5.315650 4.184053 3.783260 37 H 4.576538 4.561198 4.306008 5.529209 5.512100 38 H 3.955206 2.860593 4.879350 5.003839 4.168833 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628153 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338365 4.694723 7.039710 4.004216 5.209368 43 H 7.534221 8.247874 2.209275 8.878389 9.507501 44 H 5.391291 4.667080 8.066022 5.860542 5.182449 45 H 9.207993 9.454521 2.733926 10.574685 10.798333 46 H 7.300197 6.520111 2.654665 8.544053 7.873879 47 H 11.200695 11.071989 4.642849 12.562484 12.449443 48 H 9.714055 8.717971 4.613319 10.928739 10.035605 21 22 23 24 25 21 C 0.000000 22 C 6.780122 0.000000 23 C 4.763757 8.794372 0.000000 24 C 7.858210 2.533826 9.730169 0.000000 25 C 2.084631 7.647180 5.213025 8.084694 0.000000 26 C 8.895707 3.025001 11.030072 1.398391 9.195961 27 C 8.066078 3.762967 9.672805 1.398285 7.950508 28 C 9.966184 4.404188 12.122374 2.416914 10.061407 29 C 9.230808 4.943139 10.896718 2.417045 8.932921 30 C 10.122799 5.206366 12.067116 2.792795 9.945898 31 C 11.372064 6.610484 13.330348 4.220170 11.050821 32 H 4.770405 4.224608 4.818669 5.677302 5.910397 33 H 3.242547 3.771765 6.090678 4.619535 3.878423 34 H 2.644511 4.386051 5.191174 5.900073 4.125571 35 H 6.310426 4.835703 5.722497 4.811632 6.487974 36 H 5.977263 5.788442 4.312074 6.337265 6.423218 37 H 6.866089 4.695513 5.916393 5.335334 7.509513 38 H 3.744336 5.583944 5.055367 5.570197 3.224897 39 H 4.676445 7.180689 3.364805 7.310547 4.233842 40 H 4.580508 8.491042 2.155722 9.946754 5.813580 41 H 5.645346 9.351514 2.135856 9.737066 5.297893 42 H 1.077179 6.805479 4.890347 8.200912 3.141137 43 H 7.495846 1.076215 9.760846 2.939877 8.430388 44 H 3.125130 8.496507 5.740726 8.695974 1.076922 45 H 9.011422 2.729075 11.279739 2.155586 9.531864 46 H 7.465902 4.019538 8.764757 2.137951 7.245570 47 H 10.812153 5.065278 13.112439 3.397100 10.965723 48 H 9.583988 5.880747 11.042279 3.397311 9.067796 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111779 8.060189 7.485675 8.364496 33 H 5.684656 4.935866 6.782472 6.166423 6.994924 34 H 6.905700 6.393468 8.135131 7.703977 8.492335 35 H 6.155312 4.567260 7.079533 5.745957 6.908926 36 H 7.641652 6.262151 8.679877 7.488439 8.617478 37 H 6.510023 5.477930 7.585306 6.716372 7.679757 38 H 6.878417 5.241771 7.733333 6.315587 7.492524 39 H 8.692005 6.902667 9.568023 7.970178 9.251657 40 H 11.115095 10.188880 12.341807 11.511531 12.528668 41 H 11.112967 9.373984 12.033265 10.441317 11.732307 42 H 9.172726 8.566302 10.323555 9.787231 10.608074 43 H 2.918230 4.306193 4.251122 5.305741 5.287653 44 H 9.810039 8.420364 10.573009 9.292820 10.339622 45 H 1.080945 3.393225 2.126490 3.862144 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142062 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310424 3.326627 0.000000 34 H 9.860045 2.569548 1.773748 0.000000 35 H 8.144488 3.051610 4.221813 4.677294 0.000000 36 H 9.885682 2.507716 4.711256 4.520810 1.771418 37 H 8.977992 2.481677 4.887658 4.824468 1.768631 38 H 8.661114 4.021567 2.530844 3.477143 3.441561 39 H 10.395786 4.260713 4.486807 4.652139 3.443779 40 H 13.880476 4.514213 6.118361 4.702369 6.481129 41 H 12.868364 5.748877 6.554733 6.208335 5.498377 42 H 11.904199 4.686794 3.636818 2.543240 6.701906 43 H 6.621750 5.159313 4.589507 5.146983 5.893664 44 H 11.355659 6.844795 4.764700 5.173443 7.097977 45 H 4.571688 6.838858 5.867994 6.893409 6.637277 46 H 4.588434 5.533688 4.471882 5.918502 3.687644 47 H 2.665328 8.940388 7.657959 8.959210 8.104043 48 H 2.666965 8.006616 6.670022 8.255204 5.947828 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923674 4.785409 0.000000 39 H 3.030783 4.588939 2.400735 0.000000 40 H 5.012717 6.203712 5.973801 4.938234 0.000000 41 H 4.425033 6.191364 4.726530 2.496964 4.284237 42 H 6.213058 6.990958 4.555218 5.339186 4.216685 43 H 6.831245 5.669367 6.558940 8.232594 9.327578 44 H 7.099285 8.264029 3.743432 4.593961 6.582531 45 H 7.975079 6.751381 7.385585 9.197414 11.158008 46 H 5.407588 4.834080 4.361611 5.890335 9.428252 47 H 9.673620 8.510772 8.750570 10.620948 13.245279 48 H 7.710646 7.101361 6.423452 7.945963 11.846205 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.390223 7.451966 0.000000 44 H 5.497807 4.153381 9.283159 0.000000 45 H 11.556147 9.167824 2.260229 10.223822 0.000000 46 H 8.356574 8.027173 4.769050 7.688020 4.279918 47 H 13.081591 11.124409 4.703255 11.485172 2.451355 48 H 10.378813 10.227733 6.322891 9.316627 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892388 0.0624085 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2466789350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2068470089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 485 432. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003449 -0.000002071 2 9 0.000000215 -0.000003807 -0.000001355 3 9 0.000000408 -0.000000411 -0.000001579 4 8 -0.000000069 0.000001446 0.000000526 5 7 -0.000000840 -0.000001960 0.000002932 6 7 0.000000313 0.000000217 -0.000001300 7 7 -0.000000975 -0.000000286 0.000003985 8 7 -0.000001372 -0.000002554 0.000004926 9 7 -0.000000260 0.000005652 0.000001784 10 6 0.000000028 -0.000000384 -0.000000130 11 6 0.000000496 -0.000000704 -0.000002148 12 6 -0.000000398 -0.000001991 0.000001240 13 6 0.000000139 -0.000000413 -0.000000504 14 6 0.000000929 0.000001066 -0.000003443 15 6 0.000000441 -0.000001097 -0.000001803 16 6 0.000000107 -0.000002099 -0.000001221 17 6 0.000000164 0.000001326 -0.000000355 18 6 0.000000216 -0.000000568 -0.000001070 19 6 0.000000355 -0.000002142 -0.000001526 20 6 0.000000160 0.000001330 -0.000000700 21 6 -0.000000972 -0.000003266 0.000003439 22 6 0.000000254 -0.000002569 -0.000001377 23 6 0.000000324 -0.000000424 -0.000001133 24 6 0.000000167 0.000000757 -0.000000484 25 6 -0.000001381 -0.000000646 0.000005150 26 6 0.000000124 0.000000096 -0.000000365 27 6 0.000000086 0.000002704 0.000000032 28 6 0.000000017 0.000001366 0.000000147 29 6 0.000000027 0.000003967 0.000000656 30 6 -0.000000044 0.000003306 0.000000694 31 6 -0.000000201 0.000004604 0.000001319 32 1 0.000000645 -0.000002027 -0.000002787 33 1 -0.000000513 -0.000001723 0.000001717 34 1 -0.000000273 -0.000003455 0.000000580 35 1 0.000000805 0.000002356 -0.000002803 36 1 0.000000993 0.000001358 -0.000003688 37 1 0.000001266 0.000000758 -0.000004829 38 1 -0.000000428 0.000001545 0.000001866 39 1 0.000000101 0.000002674 0.000000036 40 1 0.000000383 -0.000003506 -0.000001938 41 1 0.000000235 0.000002684 -0.000000556 42 1 -0.000000890 -0.000004676 0.000002779 43 1 0.000000223 -0.000003507 -0.000001371 44 1 -0.000001583 0.000000357 0.000006225 45 1 0.000000144 -0.000001413 -0.000000774 46 1 0.000000117 0.000003199 -0.000000004 47 1 -0.000000041 0.000000833 0.000000248 48 1 -0.000000063 0.000005477 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000022 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.37D-11 DEPred=-2.94D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-9.45037652D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 -0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 0.00000 0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 -0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 -0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79569 -0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32850 -0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17691 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90842 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81955 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18633 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94665 D38 -0.89618 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85144 0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03396 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00000 -0.00000 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00000 -0.00000 -1.94897 D52 -0.93016 0.00000 0.00000 -0.00000 -0.00000 -0.93016 D53 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06618 D57 -1.03595 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.11000 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07472 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85360 -0.00000 0.00000 -0.00001 -0.00001 1.85359 D64 -1.27818 -0.00000 0.00000 -0.00001 -0.00001 -1.27819 D65 -2.27088 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D66 0.88053 -0.00000 0.00000 -0.00001 -0.00001 0.88051 D67 -0.17795 -0.00000 0.00000 -0.00001 -0.00001 -0.17796 D68 2.97346 -0.00000 0.00000 -0.00001 -0.00001 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03717 -0.00000 0.00000 -0.00002 -0.00002 -3.03719 D90 0.10462 -0.00000 0.00000 -0.00002 -0.00002 0.10460 D91 0.10999 -0.00000 0.00000 -0.00002 -0.00002 0.10997 D92 -3.03140 -0.00000 0.00000 -0.00002 -0.00002 -3.03143 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.761303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589710 2.604819 2 9 0 -3.553217 -0.922600 1.742778 3 9 0 -6.929464 -0.949151 -1.488831 4 8 0 -0.781924 0.296191 -1.225481 5 7 0 -2.162979 1.985911 0.796612 6 7 0 1.557653 -1.052112 0.242964 7 7 0 -1.952323 2.722409 -0.314867 8 7 0 -3.770031 3.465077 0.788677 9 7 0 8.637574 0.813661 -1.740357 10 6 0 -1.499931 -0.193383 -0.121934 11 6 0 -0.867506 -1.557383 0.270765 12 6 0 -1.362021 0.809636 1.042971 13 6 0 -2.968106 -0.399161 -0.485151 14 6 0 -0.773073 -2.484131 -0.937956 15 6 0 0.486266 -1.378400 0.890780 16 6 0 -3.928670 -0.756618 0.453160 17 6 0 -3.409640 -0.235965 -1.795241 18 6 0 2.649083 -0.943725 1.072459 19 6 0 -5.261912 -0.947347 0.151700 20 6 0 -4.738698 -0.418088 -2.151159 21 6 0 -3.256430 2.432401 1.429542 22 6 0 2.388547 -1.197876 2.391559 23 6 0 -5.642522 -0.770706 -1.166598 24 6 0 3.943398 -0.573155 0.490917 25 6 0 -2.940981 3.596736 -0.270605 26 6 0 5.117474 -0.564188 1.250496 27 6 0 4.009622 -0.218123 -0.859923 28 6 0 6.324770 -0.207209 0.682292 29 6 0 5.212701 0.139658 -1.438558 30 6 0 6.379308 0.147848 -0.669342 31 6 0 7.625310 0.515400 -1.260770 32 1 0 -1.527373 -1.994833 1.021250 33 1 0 -0.315941 1.101872 1.117550 34 1 0 -1.683443 0.381060 1.987349 35 1 0 -0.090131 -2.060861 -1.669902 36 1 0 -1.751059 -2.613697 -1.398586 37 1 0 -0.399883 -3.460432 -0.633896 38 1 0 -1.005499 1.237565 -1.313757 39 1 0 -2.679803 0.034341 -2.543592 40 1 0 -5.973246 -1.219450 0.915801 41 1 0 -5.075228 -0.290666 -3.169002 42 1 0 -3.627225 1.983655 2.335882 43 1 0 3.062514 -1.175369 3.230307 44 1 0 -3.059332 4.354104 -1.027010 45 1 0 5.093024 -0.845589 2.293884 46 1 0 3.100969 -0.226730 -1.443285 47 1 0 7.228195 -0.204200 1.274668 48 1 0 5.256853 0.414150 -2.482597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713583 4.673655 0.000000 4 O 4.531191 4.239820 6.277936 0.000000 5 N 4.945537 3.359677 6.046256 2.975117 0.000000 6 N 2.557852 5.327965 8.662614 3.073739 4.835205 7 N 5.860515 4.481390 6.295275 2.843516 1.349886 8 N 7.010914 4.495445 5.886805 4.798693 2.184174 9 N 9.332349 12.796961 15.668549 9.447741 11.156268 10 C 3.792622 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127750 6.341409 2.383655 3.809159 12 C 3.549313 2.879533 6.363944 2.397084 1.444246 13 C 4.968420 2.362205 4.123375 2.410600 2.824839 14 C 3.953269 4.165804 6.368735 2.795164 4.992178 15 C 1.744968 4.153442 7.799991 2.981798 4.283218 16 C 5.204053 1.353378 3.579548 3.718636 3.279800 17 C 6.195070 3.606891 3.604398 2.740932 3.634364 18 C 2.534874 6.238453 9.915080 4.311581 5.640460 19 C 6.511875 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593788 21 C 5.787710 3.382637 5.782990 4.211380 1.339997 22 C 1.711771 5.983414 10.096762 5.036576 5.778991 23 C 7.455132 3.585072 1.338617 4.976660 4.853900 24 C 3.973641 7.608449 11.058024 5.102004 6.627978 25 C 6.977603 4.985273 6.169049 4.057944 2.083026 26 C 4.699343 8.692047 12.360454 6.455511 7.727484 27 C 4.960116 8.029126 10.981508 4.832915 6.760390 28 C 6.069808 9.960474 13.451356 7.375507 8.767253 29 C 6.275437 9.385660 12.190989 6.000453 7.924979 30 C 6.751812 10.277121 13.379027 7.184326 8.859918 31 C 8.175442 11.663988 14.630050 8.410166 10.109689 32 H 2.791836 2.402984 6.047855 3.294280 4.037422 33 H 3.250079 3.869025 7.398554 2.521122 2.072697 34 H 3.180968 2.292465 6.432265 3.337995 2.055081 35 H 4.379224 4.993495 6.931462 2.496353 5.172692 36 H 4.822957 3.996968 5.440105 3.071910 5.113214 37 H 3.908829 4.693899 7.047899 3.822060 5.900636 38 H 5.136272 4.527647 6.317099 0.971578 2.520602 39 H 6.388341 4.477896 4.487694 2.325495 3.902908 40 H 6.928413 2.574598 2.601859 5.816535 4.980631 41 H 8.294219 5.180873 2.587424 4.749120 5.421263 42 H 5.646093 2.967080 5.842479 4.860717 2.124471 43 H 2.444568 6.785612 11.052650 6.066238 6.574370 44 H 7.932409 5.979904 6.581468 4.657536 3.120478 45 H 4.431103 8.664129 12.603963 6.942954 7.931506 46 H 4.882446 7.410360 10.056518 3.923996 6.133683 47 H 6.770410 10.815455 14.444071 8.406137 9.655012 48 H 7.094788 9.861949 12.302540 6.169367 8.263023 6 7 8 9 10 6 N 0.000000 7 N 5.184411 0.000000 8 N 7.006213 2.252428 0.000000 9 N 7.585509 10.854549 12.937337 0.000000 10 C 3.196778 2.956980 4.400784 10.315155 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553921 12 C 3.553958 2.418860 3.593681 10.379731 1.543397 13 C 4.630226 3.287098 4.147055 11.736195 1.526371 14 C 2.979519 5.374657 6.881577 10.003976 2.538059 15 C 1.293832 4.921071 6.448703 8.841483 2.524844 16 C 5.498295 4.074242 4.237977 12.852540 2.558660 17 C 5.430873 3.614867 4.528160 12.092977 2.539441 18 C 1.375147 6.044679 7.792503 6.845608 4.382226 19 C 6.820981 4.963686 4.701163 14.137777 3.846536 20 C 6.765933 4.582420 4.965876 13.439144 3.828558 21 C 6.060132 2.197218 1.319437 12.415148 3.519533 22 C 2.308266 6.444884 7.889261 7.756890 4.737817 23 C 7.342246 5.152171 5.027045 14.379171 4.311112 24 C 2.445947 6.802172 8.711657 5.379324 5.490869 25 C 6.489472 1.320549 1.351569 11.998691 4.057553 26 C 3.731691 7.951988 9.769136 4.820246 6.768391 27 C 2.814968 6.669977 8.763952 4.822622 5.558814 28 C 4.861304 8.836699 10.742533 3.501495 7.865934 29 C 4.196094 7.698757 9.834047 3.503586 6.848638 30 C 5.051787 8.727547 10.776777 2.586532 7.905599 31 C 6.444747 9.874040 11.947997 1.159155 9.223305 32 H 3.318409 4.921195 5.907133 10.901387 2.133739 33 H 2.985784 2.712140 4.198051 9.402985 2.148451 34 H 3.949882 3.294604 3.911755 10.982091 2.193796 35 H 2.718790 5.308818 7.079708 9.189160 2.805568 36 H 4.010088 5.448760 6.768447 10.944737 2.747876 37 H 3.225032 6.382740 7.832260 10.058217 3.485085 38 H 3.773029 2.024603 4.126097 9.661808 1.926789 39 H 5.186647 3.566812 4.905361 11.372578 2.703402 40 H 7.562748 5.763734 5.178331 14.988822 4.705343 41 H 7.497762 5.193963 5.610024 13.831179 4.698599 42 H 6.362323 3.221417 2.146823 12.977284 3.912255 43 H 3.347241 7.273894 8.612722 7.729491 5.746105 44 H 7.221950 2.096436 2.142938 12.241781 4.891885 45 H 4.092404 8.317037 9.970017 5.620680 7.051851 46 H 2.430333 5.958734 8.113060 5.641334 4.787000 47 H 5.825668 9.765939 11.604342 3.480340 8.839163 48 H 4.823141 7.873965 10.074425 3.484222 7.183033 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061095 0.000000 15 C 1.499717 2.868245 3.845098 2.480495 0.000000 16 C 3.169420 3.064102 1.389564 3.857111 4.479932 17 C 3.532276 3.652599 1.392092 3.569408 4.868055 18 C 3.658645 4.377682 5.854529 4.257437 2.213533 19 C 4.438145 4.369269 2.442874 4.868135 5.811506 20 C 4.706362 4.807465 2.431242 4.633204 6.121752 21 C 4.792505 2.524201 3.430296 5.995365 5.368449 22 C 3.902421 4.462684 6.132465 4.768224 2.429732 23 C 5.048332 5.069750 2.784765 5.167169 6.493392 24 C 4.915482 5.510385 6.982253 5.285698 3.572124 25 C 5.581874 3.462156 4.001745 6.490157 6.151977 26 C 6.145429 6.626788 8.271415 6.570696 4.715975 27 C 5.182513 5.790668 6.990129 5.292924 4.101858 28 C 7.329471 7.762140 9.367887 7.628168 5.958463 29 C 6.539927 7.059308 8.253782 6.554721 5.483567 30 C 7.503860 7.956013 9.365217 7.626009 6.284214 31 C 8.875243 9.282560 10.661072 8.923802 7.692958 32 H 1.090878 2.809423 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158545 2.616622 34 H 2.714770 1.085744 2.893504 4.194700 3.000966 35 H 2.150346 4.149354 3.528118 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728507 38 H 3.215818 2.421652 2.686500 3.747836 3.732107 39 H 3.706563 3.898855 2.123257 3.543500 4.880035 40 H 5.157408 5.039520 3.415613 5.663712 6.461516 41 H 5.580457 5.721826 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751064 6.230996 5.505683 43 H 4.934560 5.319887 7.125693 5.813691 3.485923 44 H 6.436925 4.441727 4.784921 7.210852 7.007909 45 H 6.334633 6.780277 8.538392 6.894977 4.845080 46 H 4.522986 5.212850 6.146660 4.512142 3.689293 47 H 8.269177 8.652939 10.348890 8.608953 6.854175 48 H 6.998265 7.509696 8.503012 6.866291 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609492 6.740382 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188422 6.811815 4.132498 4.810803 22 C 6.622638 7.216200 1.368392 7.975541 8.487754 23 C 2.358199 2.380525 8.590345 1.383465 1.382244 24 C 7.874296 7.707618 1.466548 9.219155 9.076530 25 C 4.522284 4.151356 7.325873 5.119937 4.784045 26 C 9.083254 9.060680 2.503737 10.444416 10.427691 27 C 8.064158 7.478007 2.472178 9.355025 8.845359 28 C 10.270705 10.044787 3.769000 11.622415 11.422488 29 C 9.377984 8.637887 3.748474 10.650259 9.992458 30 C 10.408289 9.860956 4.259105 11.721415 11.230588 31 C 11.749470 11.073407 5.686461 13.046655 12.431126 32 H 2.760821 3.816958 4.306998 3.974937 4.781518 33 H 4.116699 4.454788 3.602481 5.440110 5.705744 34 H 2.947727 4.203388 4.621997 4.235530 5.205811 35 H 4.576334 3.790131 4.033835 5.595129 4.953735 36 H 3.408768 2.926061 5.315649 4.184041 3.783260 37 H 4.576532 4.561200 4.306002 5.529203 5.512102 38 H 3.955210 2.860596 4.879347 5.003844 4.168837 39 H 3.341528 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628159 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338353 4.694703 7.039732 4.004201 5.209345 43 H 7.534226 8.247872 2.209275 8.878394 9.507500 44 H 5.391301 4.667080 8.066025 5.860555 5.182451 45 H 9.207994 9.454517 2.733927 10.574687 10.798329 46 H 7.300214 6.520122 2.654666 8.544065 7.873886 47 H 11.200700 11.071987 4.642849 12.562488 12.449440 48 H 9.714073 8.717982 4.613319 10.928752 10.035612 21 22 23 24 25 21 C 0.000000 22 C 6.780129 0.000000 23 C 4.763746 8.794374 0.000000 24 C 7.858238 2.533826 9.730171 0.000000 25 C 2.084631 7.647175 5.213030 8.084712 0.000000 26 C 8.895723 3.025001 11.030073 1.398391 9.195963 27 C 8.066129 3.762969 9.672811 1.398285 7.950555 28 C 9.966209 4.404187 12.122376 2.416914 10.061418 29 C 9.230865 4.943141 10.896724 2.417045 8.932975 30 C 10.122843 5.206367 12.067120 2.792795 9.945934 31 C 11.372113 6.610485 13.330353 4.220171 11.050862 32 H 4.770403 4.224608 4.818674 5.677301 5.910399 33 H 3.242549 3.771763 6.090677 4.619562 3.878421 34 H 2.644512 4.386060 5.191171 5.900099 4.125571 35 H 6.310421 4.835705 5.722488 4.811627 6.487972 36 H 5.977254 5.788444 4.312067 6.337260 6.423218 37 H 6.866085 4.695516 5.916390 5.335321 7.509512 38 H 3.744331 5.583931 5.055372 5.570200 3.224894 39 H 4.676428 7.180685 3.364805 7.310546 4.233833 40 H 4.580506 8.491049 2.155722 9.946761 5.813592 41 H 5.645328 9.351513 2.135856 9.737064 5.297888 42 H 1.077179 6.805494 4.890326 8.200945 3.141137 43 H 7.495854 1.076215 9.760849 2.939877 8.430381 44 H 3.125130 8.496498 5.740734 8.695988 1.076922 45 H 9.011420 2.729074 11.279738 2.155586 9.531846 46 H 7.465966 4.019540 8.764765 2.137951 7.245635 47 H 10.812170 5.065277 13.112439 3.397100 10.965724 48 H 9.584058 5.880749 11.042287 3.397311 9.067869 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111777 8.060188 7.485673 8.364495 33 H 5.684667 4.935917 6.782491 6.166477 6.994963 34 H 6.905716 6.393509 8.135152 7.704020 8.492370 35 H 6.155315 4.567244 7.079533 5.745940 6.908918 36 H 7.641654 6.262138 8.679876 7.488425 8.617470 37 H 6.510022 5.477899 7.585299 6.716340 7.679737 38 H 6.878409 5.241796 7.733332 6.315615 7.492538 39 H 8.692001 6.902672 9.568020 7.970183 9.251659 40 H 11.115101 10.188891 12.341814 11.511542 12.528678 41 H 11.112964 9.373986 12.033262 10.441318 11.732306 42 H 9.172749 8.566354 10.323587 9.787289 10.608122 43 H 2.918228 4.306195 4.251121 5.305743 5.287654 44 H 9.810036 8.420409 10.573016 9.292872 10.339654 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310465 3.326623 0.000000 34 H 9.860082 2.569546 1.773748 0.000000 35 H 8.144479 3.051610 4.221819 4.677297 0.000000 36 H 9.885673 2.507716 4.711259 4.520807 1.771418 37 H 8.977969 2.481677 4.887660 4.824470 1.768631 38 H 8.661132 4.021567 2.530841 3.477141 3.441562 39 H 10.395788 4.260721 4.486806 4.652137 3.443778 40 H 13.880486 4.514214 6.118361 4.702368 6.481117 41 H 12.868363 5.748885 6.554732 6.208332 5.498371 42 H 11.904252 4.686790 3.636822 2.543241 6.701899 43 H 6.621751 5.159313 4.589502 5.146991 5.893667 44 H 11.355698 6.844799 4.764698 5.173443 7.097975 45 H 4.571688 6.838860 5.867987 6.893412 6.637287 46 H 4.588434 5.533685 4.471950 5.918552 3.687616 47 H 2.665328 8.940389 7.657970 8.959226 8.104047 48 H 2.666965 8.006614 6.670087 8.255254 5.947805 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785410 0.000000 39 H 3.030794 4.588945 2.400736 0.000000 40 H 5.012702 6.203704 5.973806 4.938234 0.000000 41 H 4.425036 6.191368 4.726534 2.496964 4.284237 42 H 6.213043 6.990951 4.555213 5.339166 4.216673 43 H 6.831246 5.669371 6.558925 8.232589 9.327585 44 H 7.099289 8.264029 3.743431 4.593954 6.582547 45 H 7.975087 6.751394 7.385566 9.197407 11.158011 46 H 5.407567 4.834036 4.361653 5.890345 9.428264 47 H 9.673622 8.510771 8.750563 10.620943 13.245285 48 H 7.710626 7.101319 6.423492 7.945973 11.846218 41 42 43 44 45 41 H 0.000000 42 H 6.129682 0.000000 43 H 10.390222 7.451982 0.000000 44 H 5.497805 4.153381 9.283147 0.000000 45 H 11.556142 9.167831 2.260224 10.223799 0.000000 46 H 8.356578 8.027235 4.769053 7.688084 4.279919 47 H 13.081586 11.124433 4.703253 11.485167 2.451354 48 H 10.378816 10.227802 6.322893 9.316701 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892393 0.0624083 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2460184719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2061865460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2585 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000003479 -0.000002154 2 9 0.000000221 -0.000003806 -0.000001340 3 9 0.000000477 -0.000000407 -0.000001506 4 8 -0.000000028 0.000001454 0.000000534 5 7 -0.000000610 -0.000001906 0.000002860 6 7 0.000000417 0.000000260 -0.000001322 7 7 -0.000001100 -0.000000225 0.000003874 8 7 -0.000001142 -0.000002426 0.000004971 9 7 -0.000000137 0.000005724 0.000001725 10 6 0.000000053 -0.000000388 -0.000000311 11 6 0.000000520 -0.000000673 -0.000002123 12 6 -0.000000377 -0.000001985 0.000001313 13 6 0.000000187 -0.000000324 -0.000000748 14 6 0.000000931 0.000001036 -0.000003486 15 6 0.000000370 -0.000001154 -0.000001669 16 6 0.000000225 -0.000002134 -0.000000962 17 6 0.000000086 0.000001279 -0.000000410 18 6 0.000000173 -0.000000596 -0.000001062 19 6 0.000000353 -0.000002154 -0.000001347 20 6 0.000000328 0.000001339 -0.000000630 21 6 -0.000001256 -0.000003263 0.000003529 22 6 0.000000335 -0.000002547 -0.000001437 23 6 0.000000119 -0.000000360 -0.000001608 24 6 0.000000210 0.000000751 -0.000000391 25 6 -0.000001476 -0.000000783 0.000005132 26 6 0.000000143 0.000000059 -0.000000379 27 6 0.000000113 0.000002760 -0.000000055 28 6 0.000000015 0.000001361 0.000000094 29 6 0.000000089 0.000003999 0.000000713 30 6 0.000000076 0.000003362 0.000000614 31 6 -0.000000556 0.000004467 0.000001506 32 1 0.000000587 -0.000002019 -0.000002773 33 1 -0.000000501 -0.000001711 0.000001723 34 1 -0.000000302 -0.000003520 0.000000622 35 1 0.000000810 0.000002368 -0.000002802 36 1 0.000001009 0.000001370 -0.000003662 37 1 0.000001267 0.000000768 -0.000004815 38 1 -0.000000469 0.000001488 0.000001875 39 1 0.000000059 0.000002630 0.000000120 40 1 0.000000290 -0.000003510 -0.000001885 41 1 0.000000241 0.000002659 -0.000000497 42 1 -0.000000876 -0.000004668 0.000002829 43 1 0.000000225 -0.000003500 -0.000001375 44 1 -0.000001557 0.000000319 0.000006230 45 1 0.000000136 -0.000001448 -0.000000820 46 1 0.000000104 0.000003219 0.000000017 47 1 -0.000000064 0.000000808 0.000000227 48 1 -0.000000082 0.000005506 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000057 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -1.50D-11 DEPred=-5.76D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.74422969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 -0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 -0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 -0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99954 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 -0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08425 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13521 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79569 -0.00000 0.00000 -0.00002 -0.00002 -0.79571 D7 1.32850 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00003 0.00003 1.96350 D14 -2.24633 0.00000 0.00000 0.00003 0.00003 -2.24631 D15 -0.17691 0.00000 0.00000 0.00003 0.00003 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00002 0.00002 -0.90841 D31 1.24178 0.00000 0.00000 0.00002 0.00002 1.24180 D32 -2.99094 0.00000 0.00000 0.00002 0.00002 -2.99092 D33 -2.96976 0.00000 0.00000 0.00002 0.00002 -2.96974 D34 -0.81955 0.00000 0.00000 0.00002 0.00002 -0.81954 D35 1.23091 0.00000 0.00000 0.00002 0.00002 1.23093 D36 1.18633 0.00000 0.00000 0.00002 0.00002 1.18635 D37 -2.94665 0.00000 0.00000 0.00002 0.00002 -2.94663 D38 -0.89618 0.00000 0.00000 0.00002 0.00002 -0.89616 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28858 D40 -0.79372 0.00000 0.00000 0.00001 0.00001 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89691 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00001 0.00001 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00001 0.00001 -0.83467 D46 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00001 0.00001 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00002 0.00002 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06618 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.11000 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07472 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00000 0.00004 0.00004 1.85363 D64 -1.27819 0.00000 0.00000 0.00004 0.00004 -1.27815 D65 -2.27090 0.00000 0.00000 0.00004 0.00004 -2.27086 D66 0.88051 0.00000 0.00000 0.00004 0.00004 0.88055 D67 -0.17796 0.00000 0.00000 0.00004 0.00004 -0.17792 D68 2.97345 0.00000 0.00000 0.00004 0.00004 2.97349 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00001 -0.00001 -3.13686 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03719 0.00000 0.00000 0.00006 0.00006 -3.03713 D90 0.10460 0.00000 0.00000 0.00006 0.00006 0.10467 D91 0.10997 0.00000 0.00000 0.00007 0.00007 0.11004 D92 -3.03143 0.00000 0.00000 0.00007 0.00007 -3.03136 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13775 0.00000 0.00000 0.00001 0.00001 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00001 -0.00001 3.13865 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00001 -0.00001 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.034875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735921 -1.589781 2.604813 2 9 0 -3.553201 -0.922534 1.742798 3 9 0 -6.929484 -0.949121 -1.488774 4 8 0 -0.781923 0.296134 -1.225523 5 7 0 -2.162927 1.985912 0.796564 6 7 0 1.557640 -1.052129 0.242967 7 7 0 -1.952300 2.722375 -0.314944 8 7 0 -3.769950 3.465111 0.788651 9 7 0 8.637531 0.813794 -1.740309 10 6 0 -1.499923 -0.193407 -0.121958 11 6 0 -0.867517 -1.557409 0.270761 12 6 0 -1.361980 0.809631 1.042928 13 6 0 -2.968106 -0.399170 -0.485153 14 6 0 -0.773091 -2.484176 -0.937946 15 6 0 0.486255 -1.378436 0.890779 16 6 0 -3.928667 -0.756581 0.453180 17 6 0 -3.409650 -0.236009 -1.795244 18 6 0 2.649070 -0.943756 1.072463 19 6 0 -5.261915 -0.947295 0.151739 20 6 0 -4.738715 -0.418119 -2.151143 21 6 0 -3.256346 2.432441 1.429524 22 6 0 2.388538 -1.197938 2.391558 23 6 0 -5.642536 -0.770689 -1.166561 24 6 0 3.943380 -0.573158 0.490929 25 6 0 -2.940939 3.596722 -0.270668 26 6 0 5.117470 -0.564271 1.250488 27 6 0 4.009584 -0.218015 -0.859883 28 6 0 6.324760 -0.207257 0.682293 29 6 0 5.212658 0.139801 -1.438509 30 6 0 6.379277 0.147913 -0.669312 31 6 0 7.625273 0.515502 -1.260730 32 1 0 -1.527393 -1.994840 1.021251 33 1 0 -0.315894 1.101853 1.117483 34 1 0 -1.683391 0.381074 1.987319 35 1 0 -0.090138 -2.060926 -1.669893 36 1 0 -1.751076 -2.613732 -1.398581 37 1 0 -0.399919 -3.460478 -0.633870 38 1 0 -1.005499 1.237506 -1.313822 39 1 0 -2.679816 0.034261 -2.543610 40 1 0 -5.973247 -1.219362 0.915855 41 1 0 -5.075253 -0.290725 -3.168986 42 1 0 -3.627114 1.983728 2.335891 43 1 0 3.062506 -1.175439 3.230306 44 1 0 -3.059304 4.354071 -1.027090 45 1 0 5.093034 -0.845766 2.293851 46 1 0 3.100921 -0.226564 -1.443229 47 1 0 7.228196 -0.204311 1.274653 48 1 0 5.256795 0.414380 -2.482526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425479 0.000000 3 F 8.713572 4.673655 0.000000 4 O 4.531225 4.239819 6.277935 0.000000 5 N 4.945570 3.359654 6.046260 2.975122 0.000000 6 N 2.557852 5.327944 8.662610 3.073733 4.835161 7 N 5.860563 4.481356 6.295246 2.843515 1.349886 8 N 7.010938 4.495420 5.886830 4.798709 2.184174 9 N 9.332347 12.796907 15.668538 9.447703 11.156141 10 C 3.792643 2.867907 5.649727 1.404646 2.456153 11 C 2.831935 3.127757 6.341406 2.383656 3.809157 12 C 3.549345 2.879525 6.363948 2.397085 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824841 14 C 3.953252 4.165829 6.368750 2.795158 4.992179 15 C 1.744967 4.153432 7.799986 2.981811 4.283209 16 C 5.204049 1.353377 3.579547 3.718635 3.279789 17 C 6.195075 3.606891 3.604397 2.740932 3.634380 18 C 2.534873 6.238427 9.915073 4.311587 5.640424 19 C 6.511866 2.334906 2.339246 4.849051 4.315464 20 C 7.345988 4.101543 2.349503 4.125910 4.593803 21 C 5.787726 3.382620 5.783024 4.211395 1.339997 22 C 1.711771 5.983394 10.096753 5.036600 5.778991 23 C 7.455125 3.585073 1.338617 4.976660 4.853904 24 C 3.973641 7.608415 11.058017 5.101996 6.627913 25 C 6.977644 4.985237 6.169033 4.057952 2.083026 26 C 4.699344 8.692023 12.360452 6.455522 7.727461 27 C 4.960114 8.029073 10.981495 4.832865 6.760252 28 C 6.069808 9.960442 13.451352 7.375507 8.767204 29 C 6.275434 9.385604 12.190975 6.000400 7.924830 30 C 6.751810 10.277075 13.379018 7.184297 8.859813 31 C 8.175439 11.663937 14.630040 8.410131 10.109571 32 H 2.791833 2.402992 6.047838 3.294279 4.037421 33 H 3.250132 3.869020 7.398556 2.521119 2.072698 34 H 3.180981 2.292461 6.432273 3.337995 2.055081 35 H 4.379208 4.993517 6.931491 2.496350 5.172694 36 H 4.822944 3.997007 5.440126 3.071894 5.113219 37 H 3.908798 4.693922 7.047907 3.822057 5.900636 38 H 5.136321 4.527636 6.317083 0.971578 2.520611 39 H 6.388351 4.477896 4.487694 2.325495 3.902931 40 H 6.928400 2.574600 2.601857 5.816534 4.980617 41 H 8.294217 5.180873 2.587425 4.749120 5.421283 42 H 5.646093 2.967083 5.842544 4.860736 2.124471 43 H 2.444569 6.785590 11.052638 6.066265 6.574374 44 H 7.932454 5.979864 6.581435 4.657541 3.120478 45 H 4.431105 8.664118 12.603963 6.942986 7.931534 46 H 4.882441 7.410296 10.056499 3.923912 6.133499 47 H 6.770412 10.815430 14.444070 8.406148 9.654990 48 H 7.094785 9.861883 12.302523 6.169291 8.262833 6 7 8 9 10 6 N 0.000000 7 N 5.184383 0.000000 8 N 7.006171 2.252427 0.000000 9 N 7.585507 10.854440 12.937183 0.000000 10 C 3.196759 2.956971 4.400793 10.315110 0.000000 11 C 2.477391 4.453803 5.823919 10.000647 1.553920 12 C 3.553909 2.418860 3.593681 10.379627 1.543397 13 C 4.630215 3.287077 4.147070 11.736162 1.526371 14 C 2.979534 5.374648 6.881592 10.004010 2.538059 15 C 1.293832 4.921074 6.448694 8.841482 2.524844 16 C 5.498282 4.074209 4.237973 12.852502 2.558660 17 C 5.430868 3.614857 4.528202 12.092960 2.539440 18 C 1.375147 6.044669 7.792462 6.845607 4.382216 19 C 6.820971 4.963650 4.701164 14.137747 3.846535 20 C 6.765930 4.582406 4.965921 13.439135 3.828558 21 C 6.060083 2.197218 1.319437 12.414998 3.519545 22 C 2.308266 6.444911 7.889252 7.756888 4.737824 23 C 7.342241 5.152144 5.027070 14.379154 4.311112 24 C 2.445947 6.802133 8.711585 5.379323 5.490847 25 C 6.489442 1.320550 1.351569 11.998563 4.057551 26 C 3.731688 7.951998 9.769106 4.820245 6.768386 27 C 2.814970 6.669851 8.763802 4.822621 5.558760 28 C 4.861301 8.836681 10.742474 3.501494 7.865919 29 C 4.196095 7.698617 9.833878 3.503585 6.848583 30 C 5.051786 8.727463 10.776653 2.586531 7.905561 31 C 6.444745 9.873940 11.947856 1.159155 9.223262 32 H 3.318412 4.921186 5.907133 10.901391 2.133738 33 H 2.985724 2.712151 4.198049 9.402860 2.148450 34 H 3.949825 3.294604 3.911754 10.981980 2.193795 35 H 2.718801 5.308814 7.079727 9.189188 2.805571 36 H 4.010098 5.448743 6.768468 10.944765 2.747875 37 H 3.225062 6.382733 7.832270 10.058286 3.485085 38 H 3.773023 2.024605 4.126112 9.661752 1.926787 39 H 5.186645 3.566818 4.905413 11.372568 2.703401 40 H 7.562738 5.763695 5.178319 14.988788 4.705344 41 H 7.497762 5.193955 5.610081 13.831179 4.698599 42 H 6.362267 3.221417 2.146823 12.977122 3.912273 43 H 3.347241 7.273928 8.612714 7.729487 5.746114 44 H 7.221926 2.096436 2.142938 12.241658 4.891880 45 H 4.092398 8.317101 9.970044 5.620681 7.051865 46 H 2.430336 5.958549 8.112867 5.641334 4.786922 47 H 5.825665 9.765951 11.604312 3.480339 8.839157 48 H 4.823143 7.873772 10.074208 3.484221 7.182961 11 12 13 14 15 11 C 0.000000 12 C 2.538428 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888422 3.061105 0.000000 15 C 1.499717 2.868233 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389564 3.857133 4.479926 17 C 3.532268 3.652607 1.392092 3.569406 4.868053 18 C 3.658645 4.377643 5.854520 4.257444 2.213532 19 C 4.438146 4.369268 2.442874 4.868157 5.811499 20 C 4.706355 4.807473 2.431242 4.633207 6.121749 21 C 4.792509 2.524201 3.430319 5.995381 5.368435 22 C 3.902421 4.462681 6.132465 4.768219 2.429731 23 C 5.048330 5.069755 2.784766 5.167184 6.493388 24 C 4.915481 5.510323 6.982238 5.285715 3.572123 25 C 5.581872 3.462156 4.001736 6.490158 6.151977 26 C 6.145425 6.626761 8.271411 6.570692 4.715973 27 C 5.182513 5.790548 6.990092 5.292973 4.101858 28 C 7.329469 7.762093 9.367876 7.628173 5.958461 29 C 6.539927 7.059183 8.253743 6.554770 5.483567 30 C 7.503858 7.955922 9.365190 7.626037 6.284213 31 C 8.875241 9.282460 10.661042 8.923833 7.692956 32 H 1.090879 2.809428 2.625084 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158536 2.616614 34 H 2.714763 1.085744 2.893509 4.194697 3.000939 35 H 2.150346 4.149347 3.528136 1.086882 2.712023 36 H 2.164070 4.222769 2.686968 1.088772 3.431148 37 H 2.158397 4.687329 3.998664 1.088525 2.728509 38 H 3.215820 2.421658 2.686489 3.747828 3.732124 39 H 3.706552 3.898865 2.123256 3.543484 4.880036 40 H 5.157413 5.039519 3.415613 5.663740 6.461510 41 H 5.580448 5.721836 3.413911 5.319527 6.971025 42 H 4.941639 2.860261 3.751105 6.231022 5.505661 43 H 4.934560 5.319888 7.125694 5.813685 3.485923 44 H 6.436921 4.441727 4.784904 7.210849 7.007913 45 H 6.334626 6.780292 8.538401 6.894949 4.845076 46 H 4.522987 5.212693 6.146608 4.512216 3.689293 47 H 8.269174 8.652912 10.348886 8.608947 6.854173 48 H 6.998267 7.509543 8.502961 6.866359 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365541 0.000000 18 C 6.609476 6.740382 0.000000 19 C 1.380141 2.779848 7.964385 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402224 4.188467 6.811765 4.132512 4.810851 22 C 6.622627 7.216204 1.368392 7.975527 8.487755 23 C 2.358200 2.380525 8.590338 1.383466 1.382244 24 C 7.874274 7.707614 1.466548 9.219137 9.076528 25 C 4.522257 4.151367 7.325855 5.119907 4.784050 26 C 9.083242 9.060685 2.503737 10.444405 10.427695 27 C 8.064119 7.477985 2.472177 9.354994 8.845345 28 C 10.270687 10.044787 3.768999 11.622400 11.422490 29 C 9.377942 8.637864 3.748474 10.650227 9.992444 30 C 10.408257 9.860944 4.259104 11.721389 11.230582 31 C 11.749435 11.073392 5.686459 13.046626 12.431117 32 H 2.760816 3.816939 4.306999 3.974928 4.781497 33 H 4.116698 4.454792 3.602438 5.440109 5.705749 34 H 2.947729 4.203397 4.621942 4.235535 5.205822 35 H 4.576359 3.790145 4.033838 5.595158 4.953754 36 H 3.408801 2.926052 5.315653 4.184076 3.783259 37 H 4.576549 4.561193 4.306019 5.529220 5.512097 38 H 3.955198 2.860586 4.879358 5.003828 4.168825 39 H 3.341528 1.079702 6.513795 3.859481 2.144235 40 H 2.146752 3.858635 8.628143 1.078836 3.401843 41 H 3.827763 2.159721 8.836374 3.390154 1.079580 42 H 3.338388 4.694763 7.039667 4.004247 5.209415 43 H 7.534214 8.247878 2.209274 8.878379 9.507501 44 H 5.391267 4.667080 8.066017 5.860513 5.182443 45 H 9.207992 9.454530 2.733926 10.574683 10.798340 46 H 7.300164 6.520087 2.654664 8.544027 7.873863 47 H 11.200688 11.071993 4.642849 12.562477 12.449447 48 H 9.714022 8.717949 4.613318 10.928713 10.035591 21 22 23 24 25 21 C 0.000000 22 C 6.780109 0.000000 23 C 4.763780 8.794367 0.000000 24 C 7.858158 2.533826 9.730163 0.000000 25 C 2.084631 7.647191 5.213015 8.084663 0.000000 26 C 8.895681 3.025003 11.030071 1.398391 9.195963 27 C 8.065981 3.762965 9.672792 1.398286 7.950419 28 C 9.966140 4.404188 12.122371 2.416914 10.061390 29 C 9.230701 4.943137 10.896705 2.417045 8.932821 30 C 10.122718 5.206365 12.067107 2.792794 9.945835 31 C 11.371972 6.610482 13.330338 4.220169 11.050745 32 H 4.770407 4.224608 4.818658 5.677304 5.910392 33 H 3.242544 3.771771 6.090679 4.619486 3.878427 34 H 2.644510 4.386033 5.191180 5.900025 4.125570 35 H 6.310437 4.835697 5.722515 4.811640 6.487980 36 H 5.977280 5.788440 4.312087 6.337273 6.423216 37 H 6.866096 4.695508 5.916397 5.335357 7.509512 38 H 3.744346 5.583969 5.055357 5.570192 3.224903 39 H 4.676478 7.180697 3.364805 7.310548 4.233861 40 H 4.580510 8.491031 2.155721 9.946740 5.813553 41 H 5.645383 9.351516 2.135856 9.737068 5.297904 42 H 1.077179 6.805451 4.890390 8.200850 3.141137 43 H 7.495833 1.076215 9.760841 2.939876 8.430403 44 H 3.125130 8.496525 5.740705 8.695950 1.076922 45 H 9.011429 2.729079 11.279741 2.155585 9.531904 46 H 7.465779 4.019534 8.764739 2.137951 7.245446 47 H 10.812126 5.065280 13.112438 3.397099 10.965727 48 H 9.583854 5.880745 11.042262 3.397311 9.067660 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781274 1.382109 2.419715 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447254 2.448156 1.427376 32 H 6.800976 6.111782 8.060189 7.485679 8.364498 33 H 5.684638 4.935767 6.782437 6.166322 6.994852 34 H 6.905672 6.393390 8.135091 7.703895 8.492271 35 H 6.155305 4.567292 7.079532 5.745988 6.908941 36 H 7.641648 6.262177 8.679878 7.488467 8.617492 37 H 6.510023 5.477989 7.585317 6.716433 7.679795 38 H 6.878433 5.241723 7.733338 6.315535 7.492498 39 H 8.692013 6.902655 9.568028 7.970165 9.251653 40 H 11.115086 10.188860 12.341794 11.511508 12.528650 41 H 11.112974 9.373980 12.033271 10.441313 11.732307 42 H 9.172685 8.566202 10.323498 9.787121 10.607984 43 H 2.918233 4.306190 4.251123 5.305737 5.287651 44 H 9.810051 8.420280 10.573001 9.292723 10.339564 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861523 2.143287 3.389219 47 H 2.141336 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310346 3.326634 0.000000 34 H 9.859975 2.569550 1.773748 0.000000 35 H 8.144505 3.051610 4.221801 4.677288 0.000000 36 H 9.885699 2.507717 4.711252 4.520814 1.771418 37 H 8.978033 2.481676 4.887654 4.824464 1.768631 38 H 8.661082 4.021566 2.530850 3.477146 3.441559 39 H 10.395780 4.260699 4.486811 4.652146 3.443780 40 H 13.880455 4.514211 6.118360 4.702372 6.481150 41 H 12.868364 5.748861 6.554737 6.208344 5.498387 42 H 11.904100 4.686802 3.636812 2.543239 6.701921 43 H 6.621747 5.159313 4.589518 5.146968 5.893658 44 H 11.355588 6.844788 4.764705 5.173443 7.097981 45 H 4.571688 6.838855 5.868012 6.893405 6.637255 46 H 4.588435 5.533692 4.471752 5.918405 3.687698 47 H 2.665327 8.940388 7.657941 8.959182 8.104035 48 H 2.666965 8.006622 6.669898 8.255107 5.947874 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923660 4.785407 0.000000 39 H 3.030762 4.588926 2.400732 0.000000 40 H 5.012744 6.203728 5.973791 4.938234 0.000000 41 H 4.425025 6.191357 4.726523 2.496964 4.284237 42 H 6.213086 6.990970 4.555230 5.339225 4.216708 43 H 6.831241 5.669360 6.558969 8.232602 9.327564 44 H 7.099278 8.264026 3.743435 4.593974 6.582496 45 H 7.975061 6.751355 7.385624 9.197428 11.158003 46 H 5.407628 4.834164 4.361529 5.890313 9.428226 47 H 9.673614 8.510771 8.750587 10.620958 13.245270 48 H 7.710685 7.101441 6.423374 7.945943 11.846179 41 42 43 44 45 41 H 0.000000 42 H 6.129757 0.000000 43 H 10.390225 7.451935 0.000000 44 H 5.497808 4.153381 9.283182 0.000000 45 H 11.556155 9.167813 2.260238 10.223873 0.000000 46 H 8.356564 8.027054 4.769044 7.687897 4.279918 47 H 13.081599 11.124365 4.703259 11.485187 2.451356 48 H 10.378806 10.227602 6.322885 9.316488 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477648 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892380 0.0624089 0.0604971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2479944374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2081625090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000001 0.000005 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2239 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2375 707. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003465 -0.000001983 2 9 0.000000172 -0.000003816 -0.000001268 3 9 0.000000131 -0.000000433 -0.000001703 4 8 -0.000000234 0.000001574 0.000000575 5 7 -0.000001097 -0.000002013 0.000002821 6 7 0.000000169 0.000000186 -0.000001101 7 7 -0.000001062 -0.000000208 0.000003891 8 7 -0.000001800 -0.000002662 0.000004679 9 7 -0.000000324 0.000005626 0.000001829 10 6 0.000000069 -0.000000359 -0.000000089 11 6 0.000000615 -0.000000802 -0.000002110 12 6 -0.000000379 -0.000002174 0.000001091 13 6 0.000000064 -0.000000465 -0.000000493 14 6 0.000000903 0.000001143 -0.000003375 15 6 0.000000429 -0.000001001 -0.000002049 16 6 0.000000500 -0.000001974 -0.000001324 17 6 0.000000119 0.000001379 -0.000000359 18 6 0.000000567 -0.000000499 -0.000001010 19 6 -0.000000123 -0.000002203 -0.000001696 20 6 0.000000252 0.000001374 -0.000000789 21 6 -0.000000671 -0.000003005 0.000003482 22 6 0.000000158 -0.000002532 -0.000001574 23 6 0.000000723 -0.000000422 -0.000000839 24 6 -0.000000069 0.000000689 -0.000000572 25 6 -0.000000889 -0.000000653 0.000005321 26 6 0.000000048 0.000000129 -0.000000428 27 6 0.000000072 0.000002603 0.000000324 28 6 -0.000000025 0.000001337 0.000000184 29 6 -0.000000053 0.000003983 0.000000549 30 6 -0.000000185 0.000003231 0.000000860 31 6 0.000000179 0.000004735 0.000001089 32 1 0.000000725 -0.000002058 -0.000002795 33 1 -0.000000471 -0.000001723 0.000001699 34 1 -0.000000278 -0.000003378 0.000000677 35 1 0.000000786 0.000002332 -0.000002801 36 1 0.000000959 0.000001336 -0.000003743 37 1 0.000001264 0.000000736 -0.000004849 38 1 -0.000000334 0.000001463 0.000001926 39 1 0.000000073 0.000002670 0.000000022 40 1 0.000000447 -0.000003521 -0.000001869 41 1 0.000000241 0.000002682 -0.000000512 42 1 -0.000000930 -0.000004781 0.000002864 43 1 0.000000213 -0.000003528 -0.000001341 44 1 -0.000001657 0.000000345 0.000006298 45 1 0.000000178 -0.000001397 -0.000000737 46 1 0.000000135 0.000003216 -0.000000058 47 1 -0.000000024 0.000000825 0.000000277 48 1 -0.000000059 0.000005482 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000067 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 3.32D-11 DEPred=-5.03D-11 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-7.57952787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55689 0.44311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 -0.00000 -0.00000 0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 -0.00000 0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 -0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 -0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55409 R15 2.19049 -0.00000 -0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 0.00000 2.93648 R17 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 -0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 -0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 -0.00000 -0.00000 -0.00000 2.83406 R21 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R22 2.05733 0.00000 -0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 -0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 0.00000 2.63067 R26 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 -0.00000 0.00000 2.04034 R32 2.58589 -0.00000 -0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 -0.00000 0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 0.00000 2.64258 R41 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 -0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 -0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 R47 2.64288 0.00000 -0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 -0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 -0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 -0.00000 0.00000 -0.00000 1.87177 A10 1.89736 -0.00000 -0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A12 1.92127 0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 -0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 -0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 -0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 -0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 -0.00000 0.00000 -0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 -0.00000 0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 0.00000 2.13994 A28 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A29 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 -0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 -0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A45 1.99954 -0.00000 -0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 -0.00000 -0.00000 -0.00000 2.11426 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08425 -0.00000 -0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 -0.00000 0.00000 2.09861 A71 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 -0.00000 -0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 0.00000 2.09692 A84 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 0.00000 0.00544 D2 -3.12734 0.00000 -0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 -0.00000 0.00000 3.13520 D5 -2.87251 0.00000 0.00001 0.00000 0.00001 -2.87250 D6 -0.79571 0.00000 0.00001 0.00000 0.00001 -0.79569 D7 1.32849 -0.00000 0.00001 0.00000 0.00001 1.32850 D8 3.02552 0.00000 -0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 0.00000 -0.00000 0.00000 0.00000 0.01563 D10 -1.01572 -0.00000 -0.00001 -0.00000 -0.00001 -1.01574 D11 1.05765 -0.00000 -0.00001 -0.00000 -0.00001 1.05764 D12 3.12707 -0.00000 -0.00001 -0.00000 -0.00001 3.12706 D13 1.96350 -0.00000 -0.00001 -0.00001 -0.00002 1.96349 D14 -2.24631 -0.00000 -0.00001 -0.00001 -0.00002 -2.24632 D15 -0.17689 -0.00000 -0.00001 -0.00001 -0.00002 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02216 D17 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 -0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 -0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 -0.00001 -0.00000 -0.00001 -0.90841 D31 1.24180 -0.00000 -0.00001 -0.00000 -0.00001 1.24179 D32 -2.99092 -0.00000 -0.00001 -0.00000 -0.00001 -2.99093 D33 -2.96974 -0.00000 -0.00001 -0.00000 -0.00001 -2.96975 D34 -0.81954 -0.00000 -0.00001 -0.00000 -0.00001 -0.81955 D35 1.23093 -0.00000 -0.00001 -0.00000 -0.00001 1.23092 D36 1.18635 -0.00000 -0.00001 -0.00000 -0.00001 1.18634 D37 -2.94663 0.00000 -0.00001 -0.00000 -0.00001 -2.94664 D38 -0.89616 -0.00000 -0.00001 -0.00000 -0.00001 -0.89617 D39 1.28858 -0.00000 -0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 -0.00000 -0.00000 -0.00000 -0.79371 D41 -2.89691 -0.00000 -0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 -0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 -0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 -0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 -0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 0.00000 -0.00000 -0.00000 -0.00000 -2.91695 D47 1.26303 -0.00000 -0.00000 -0.00000 -0.00000 1.26303 D48 -3.03395 0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D49 0.10964 -0.00000 -0.00001 -0.00000 -0.00001 0.10963 D50 1.19063 -0.00000 -0.00000 -0.00000 -0.00000 1.19063 D51 -1.94896 -0.00000 -0.00001 -0.00000 -0.00001 -1.94897 D52 -0.93015 -0.00000 -0.00001 -0.00000 -0.00001 -0.93015 D53 2.21344 -0.00000 -0.00001 -0.00000 -0.00001 2.21343 D54 1.12837 -0.00000 -0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 -0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 -0.00000 0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 -0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 -0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 0.00000 -0.00000 0.00000 -0.00000 -3.10999 D61 1.07473 0.00000 -0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 -0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 -0.00002 0.00000 -0.00002 1.85361 D64 -1.27815 -0.00000 -0.00002 0.00000 -0.00002 -1.27817 D65 -2.27086 -0.00000 -0.00002 0.00000 -0.00002 -2.27087 D66 0.88055 -0.00000 -0.00002 0.00000 -0.00002 0.88053 D67 -0.17792 -0.00000 -0.00002 0.00000 -0.00002 -0.17794 D68 2.97349 -0.00000 -0.00002 0.00000 -0.00002 2.97347 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13686 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D74 0.00617 0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 -0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D87 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14023 D88 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D89 -3.03713 -0.00000 -0.00003 0.00000 -0.00002 -3.03715 D90 0.10467 -0.00000 -0.00003 0.00000 -0.00002 0.10464 D91 0.11004 -0.00000 -0.00003 0.00000 -0.00003 0.11001 D92 -3.03136 -0.00000 -0.00003 0.00000 -0.00003 -3.03138 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 -0.00000 0.00000 -0.00000 -0.00345 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 -0.00000 0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 -0.00000 0.00000 -0.00000 0.01226 D103 0.00365 -0.00000 -0.00000 0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D105 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 -0.00000 0.00000 3.13107 D112 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D113 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 -0.00000 0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.795400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589749 2.604817 2 9 0 -3.553209 -0.922563 1.742790 3 9 0 -6.929475 -0.949135 -1.488800 4 8 0 -0.781923 0.296159 -1.225502 5 7 0 -2.162949 1.985911 0.796584 6 7 0 1.557646 -1.052121 0.242967 7 7 0 -1.952305 2.722392 -0.314909 8 7 0 -3.769987 3.465094 0.788655 9 7 0 8.637549 0.813737 -1.740332 10 6 0 -1.499927 -0.193397 -0.121946 11 6 0 -0.867512 -1.557398 0.270765 12 6 0 -1.361998 0.809634 1.042948 13 6 0 -2.968106 -0.399166 -0.485151 14 6 0 -0.773084 -2.484157 -0.937948 15 6 0 0.486260 -1.378420 0.890781 16 6 0 -3.928669 -0.756598 0.453172 17 6 0 -3.409645 -0.235989 -1.795242 18 6 0 2.649076 -0.943742 1.072462 19 6 0 -5.261914 -0.947319 0.151722 20 6 0 -4.738707 -0.418105 -2.151150 21 6 0 -3.256387 2.432422 1.429526 22 6 0 2.388543 -1.197910 2.391559 23 6 0 -5.642529 -0.770696 -1.166578 24 6 0 3.943388 -0.573156 0.490924 25 6 0 -2.940954 3.596729 -0.270643 26 6 0 5.117473 -0.564240 1.250490 27 6 0 4.009599 -0.218058 -0.859899 28 6 0 6.324765 -0.207241 0.682290 29 6 0 5.212675 0.139743 -1.438529 30 6 0 6.379290 0.147885 -0.669326 31 6 0 7.625288 0.515458 -1.260749 32 1 0 -1.527384 -1.994837 1.021253 33 1 0 -0.315916 1.101861 1.117514 34 1 0 -1.683415 0.381069 1.987334 35 1 0 -0.090135 -2.060898 -1.669895 36 1 0 -1.751069 -2.613718 -1.398580 37 1 0 -0.399903 -3.460458 -0.633879 38 1 0 -1.005497 1.237532 -1.313791 39 1 0 -2.679810 0.034297 -2.543601 40 1 0 -5.973247 -1.219402 0.915831 41 1 0 -5.075241 -0.290699 -3.168993 42 1 0 -3.627171 1.983692 2.335879 43 1 0 3.062511 -1.175408 3.230307 44 1 0 -3.059310 4.354087 -1.027057 45 1 0 5.093032 -0.845698 2.293863 46 1 0 3.100940 -0.226628 -1.443251 47 1 0 7.228197 -0.204271 1.274656 48 1 0 5.256817 0.414289 -2.482555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425483 0.000000 3 F 8.713578 4.673655 0.000000 4 O 4.531209 4.239819 6.277935 0.000000 5 N 4.945556 3.359666 6.046258 2.975119 0.000000 6 N 2.557851 5.327954 8.662611 3.073734 4.835180 7 N 5.860541 4.481375 6.295264 2.843516 1.349886 8 N 7.010929 4.495431 5.886814 4.798699 2.184174 9 N 9.332348 12.796931 15.668542 9.447719 11.156195 10 C 3.792633 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341407 2.383655 3.809158 12 C 3.549332 2.879529 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824839 14 C 3.953259 4.165817 6.368743 2.795161 4.992178 15 C 1.744967 4.153437 7.799988 2.981805 4.283213 16 C 5.204052 1.353378 3.579548 3.718635 3.279795 17 C 6.195074 3.606891 3.604398 2.740932 3.634371 18 C 2.534874 6.238440 9.915076 4.311583 5.640441 19 C 6.511871 2.334906 2.339247 4.849051 4.315468 20 C 7.345989 4.101542 2.349503 4.125910 4.593795 21 C 5.787722 3.382627 5.783003 4.211385 1.339997 22 C 1.711771 5.983404 10.096758 5.036589 5.778992 23 C 7.455129 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608431 11.058020 5.101999 6.627942 25 C 6.977626 4.985256 6.169042 4.057947 2.083026 26 C 4.699344 8.692036 12.360453 6.455517 7.727474 27 C 4.960115 8.029096 10.981499 4.832884 6.760309 28 C 6.069808 9.960458 13.451354 7.375507 8.767228 29 C 6.275435 9.385628 12.190980 6.000421 7.924892 30 C 6.751811 10.277096 13.379021 7.184309 8.859858 31 C 8.175440 11.663960 14.630043 8.410145 10.109622 32 H 2.791834 2.402989 6.047847 3.294280 4.037422 33 H 3.250108 3.869022 7.398555 2.521120 2.072698 34 H 3.180977 2.292463 6.432269 3.337995 2.055081 35 H 4.379215 4.993507 6.931477 2.496352 5.172692 36 H 4.822950 3.996989 5.440116 3.071902 5.113216 37 H 3.908812 4.693911 7.047904 3.822058 5.900636 38 H 5.136298 4.527641 6.317092 0.971578 2.520605 39 H 6.388347 4.477896 4.487694 2.325495 3.902919 40 H 6.928407 2.574599 2.601858 5.816535 4.980624 41 H 8.294219 5.180873 2.587425 4.749119 5.421273 42 H 5.646097 2.967077 5.842504 4.860724 2.124471 43 H 2.444569 6.785601 11.052644 6.066252 6.574373 44 H 7.932434 5.979885 6.581454 4.657537 3.120478 45 H 4.431104 8.664126 12.603964 6.942972 7.931527 46 H 4.882443 7.410323 10.056506 3.923945 6.133573 47 H 6.770412 10.815443 14.444071 8.406144 9.655003 48 H 7.094786 9.861911 12.302528 6.169321 8.262911 6 7 8 9 10 6 N 0.000000 7 N 5.184393 0.000000 8 N 7.006189 2.252428 0.000000 9 N 7.585508 10.854483 12.937249 0.000000 10 C 3.196767 2.956976 4.400787 10.315130 0.000000 11 C 2.477391 4.453806 5.823916 10.000648 1.553920 12 C 3.553931 2.418860 3.593681 10.379673 1.543397 13 C 4.630219 3.287090 4.147060 11.736176 1.526371 14 C 2.979528 5.374653 6.881583 10.003995 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524843 16 C 5.498288 4.074228 4.237972 12.852518 2.558660 17 C 5.430870 3.614865 4.528177 12.092966 2.539440 18 C 1.375147 6.044671 7.792481 6.845608 4.382220 19 C 6.820975 4.963671 4.701161 14.137759 3.846536 20 C 6.765931 4.582416 4.965894 13.439137 3.828558 21 C 6.060105 2.197218 1.319437 12.415065 3.519537 22 C 2.308266 6.444897 7.889259 7.756889 4.737821 23 C 7.342243 5.152161 5.027054 14.379160 4.311112 24 C 2.445947 6.802147 8.711617 5.379323 5.490856 25 C 6.489453 1.320549 1.351569 11.998614 4.057552 26 C 3.731689 7.951993 9.769124 4.820246 6.768389 27 C 2.814969 6.669899 8.763864 4.822621 5.558782 28 C 4.861302 8.836687 10.742504 3.501494 7.865926 29 C 4.196095 7.698671 9.833948 3.503585 6.848606 30 C 5.051786 8.727495 10.776707 2.586531 7.905578 31 C 6.444746 9.873979 11.947917 1.159155 9.223281 32 H 3.318410 4.921192 5.907133 10.901389 2.133739 33 H 2.985750 2.712144 4.198051 9.402916 2.148450 34 H 3.949851 3.294604 3.911755 10.982030 2.193796 35 H 2.718797 5.308816 7.079716 9.189176 2.805569 36 H 4.010094 5.448753 6.768455 10.944753 2.747876 37 H 3.225049 6.382737 7.832263 10.058256 3.485085 38 H 3.773023 2.024603 4.126102 9.661774 1.926788 39 H 5.186645 3.566817 4.905383 11.372571 2.703401 40 H 7.562743 5.763717 5.178323 14.988803 4.705344 41 H 7.497761 5.193962 5.610048 13.831177 4.698599 42 H 6.362292 3.221417 2.146823 12.977197 3.912261 43 H 3.347241 7.273911 8.612720 7.729489 5.746110 44 H 7.221934 2.096436 2.142938 12.241705 4.891883 45 H 4.092400 8.317075 9.970040 5.620681 7.051860 46 H 2.430335 5.958620 8.112944 5.641334 4.786954 47 H 5.825666 9.765946 11.604331 3.480340 8.839161 48 H 4.823142 7.873847 10.074296 3.484221 7.182990 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061100 0.000000 15 C 1.499717 2.868239 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857123 4.479929 17 C 3.532272 3.652603 1.392092 3.569407 4.868054 18 C 3.658645 4.377661 5.854524 4.257441 2.213532 19 C 4.438146 4.369268 2.442874 4.868147 5.811503 20 C 4.706358 4.807469 2.431242 4.633206 6.121750 21 C 4.792506 2.524201 3.430304 5.995371 5.368442 22 C 3.902421 4.462683 6.132465 4.768221 2.429732 23 C 5.048331 5.069753 2.784765 5.167177 6.493390 24 C 4.915481 5.510351 6.982244 5.285707 3.572123 25 C 5.581873 3.462156 4.001741 6.490157 6.151976 26 C 6.145427 6.626776 8.271414 6.570693 4.715974 27 C 5.182513 5.790599 6.990107 5.292953 4.101858 28 C 7.329470 7.762116 9.367881 7.628170 5.958462 29 C 6.539927 7.059236 8.253758 6.554750 5.483567 30 C 7.503859 7.955963 9.365201 7.626025 6.284214 31 C 8.875242 9.282504 10.661055 8.923819 7.692957 32 H 1.090878 2.809426 2.625090 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714767 1.085744 2.893506 4.194699 3.000953 35 H 2.150346 4.149351 3.528127 1.086882 2.712024 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728508 38 H 3.215819 2.421654 2.686495 3.747832 3.732115 39 H 3.706558 3.898860 2.123256 3.543492 4.880035 40 H 5.157411 5.039520 3.415613 5.663727 6.461513 41 H 5.580452 5.721831 3.413911 5.319528 6.971026 42 H 4.941633 2.860260 3.751079 6.231006 5.505671 43 H 4.934560 5.319888 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784914 7.210850 7.007910 45 H 6.334629 6.780290 8.538398 6.894959 4.845078 46 H 4.522987 5.212758 6.146628 4.512187 3.689293 47 H 8.269175 8.652927 10.348889 8.608948 6.854174 48 H 6.998266 7.509607 8.502981 6.866331 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609484 6.740382 0.000000 19 C 1.380141 2.779848 7.964392 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402216 4.188441 6.811789 4.132502 4.810823 22 C 6.622632 7.216202 1.368392 7.975534 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874284 7.707615 1.466548 9.219145 9.076528 25 C 4.522272 4.151362 7.325861 5.119924 4.784048 26 C 9.083248 9.060683 2.503737 10.444411 10.427693 27 C 8.064135 7.477993 2.472177 9.355007 8.845349 28 C 10.270696 10.044787 3.768999 11.622407 11.422489 29 C 9.377960 8.637872 3.748474 10.650240 9.992448 30 C 10.408271 9.860948 4.259104 11.721400 11.230583 31 C 11.749450 11.073397 5.686460 13.046638 12.431119 32 H 2.760819 3.816948 4.306999 3.974933 4.781508 33 H 4.116698 4.454790 3.602457 5.440109 5.705746 34 H 2.947728 4.203393 4.621969 4.235533 5.205817 35 H 4.576347 3.790138 4.033837 5.595144 4.953745 36 H 3.408786 2.926057 5.315651 4.184059 3.783260 37 H 4.576541 4.561196 4.306012 5.529212 5.512099 38 H 3.955204 2.860593 4.879351 5.003837 4.168832 39 H 3.341528 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628151 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338364 4.694727 7.039699 4.004217 5.209373 43 H 7.534220 8.247876 2.209274 8.878387 9.507501 44 H 5.391286 4.667081 8.066018 5.860536 5.182449 45 H 9.207995 9.454525 2.733926 10.574687 10.798336 46 H 7.300184 6.520100 2.654665 8.544042 7.873871 47 H 11.200694 11.071990 4.642849 12.562483 12.449444 48 H 9.714042 8.717960 4.613318 10.928728 10.035597 21 22 23 24 25 21 C 0.000000 22 C 6.780121 0.000000 23 C 4.763759 8.794371 0.000000 24 C 7.858195 2.533826 9.730166 0.000000 25 C 2.084631 7.647183 5.213024 8.084682 0.000000 26 C 8.895705 3.025002 11.030072 1.398391 9.195964 27 C 8.066044 3.762966 9.672799 1.398286 7.950472 28 C 9.966175 4.404188 12.122373 2.416914 10.061402 29 C 9.230770 4.943139 10.896712 2.417045 8.932881 30 C 10.122774 5.206366 12.067112 2.792794 9.945874 31 C 11.372035 6.610484 13.330343 4.220170 11.050792 32 H 4.770404 4.224607 4.818666 5.677302 5.910396 33 H 3.242547 3.771768 6.090678 4.619520 3.878424 34 H 2.644511 4.386047 5.191176 5.900059 4.125571 35 H 6.310427 4.835701 5.722502 4.811634 6.487975 36 H 5.977265 5.788441 4.312078 6.337267 6.423217 37 H 6.866089 4.695511 5.916394 5.335341 7.509512 38 H 3.744336 5.583950 5.055366 5.570193 3.224897 39 H 4.676449 7.180691 3.364805 7.310546 4.233846 40 H 4.580505 8.491040 2.155722 9.946750 5.813574 41 H 5.645351 9.351515 2.135856 9.737065 5.297897 42 H 1.077179 6.805476 4.890351 8.200896 3.141137 43 H 7.495846 1.076215 9.760846 2.939876 8.430393 44 H 3.125130 8.496511 5.740723 8.695963 1.076922 45 H 9.011434 2.729077 11.279741 2.155586 9.531882 46 H 7.465855 4.019536 8.764748 2.137951 7.245519 47 H 10.812152 5.065279 13.112439 3.397099 10.965727 48 H 9.583939 5.880746 11.042271 3.397311 9.067741 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427376 32 H 6.800976 6.111780 8.060188 7.485676 8.364496 33 H 5.684654 4.935831 6.782463 6.166388 6.994901 34 H 6.905695 6.393442 8.135121 7.703949 8.492316 35 H 6.155309 4.567273 7.079532 5.745969 6.908931 36 H 7.641649 6.262161 8.679876 7.488450 8.617483 37 H 6.510020 5.477952 7.585307 6.716394 7.679769 38 H 6.878421 5.241750 7.733334 6.315565 7.492513 39 H 8.692007 6.902661 9.568024 7.970171 9.251654 40 H 11.115094 10.188873 12.341804 11.511522 12.528662 41 H 11.112969 9.373981 12.033266 10.441312 11.732305 42 H 9.172722 8.566268 10.323544 9.787195 10.608049 43 H 2.918231 4.306192 4.251123 5.305739 5.287652 44 H 9.810043 8.420328 10.573006 9.292779 10.339598 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310399 3.326628 0.000000 34 H 9.860024 2.569549 1.773748 0.000000 35 H 8.144494 3.051610 4.221809 4.677293 0.000000 36 H 9.885688 2.507717 4.711255 4.520812 1.771418 37 H 8.978005 2.481677 4.887657 4.824468 1.768631 38 H 8.661100 4.021567 2.530844 3.477143 3.441561 39 H 10.395781 4.260710 4.486808 4.652141 3.443779 40 H 13.880469 4.514213 6.118361 4.702370 6.481134 41 H 12.868362 5.748873 6.554734 6.208338 5.498380 42 H 11.904171 4.686794 3.636819 2.543240 6.701907 43 H 6.621749 5.159313 4.589511 5.146981 5.893662 44 H 11.355630 6.844794 4.764701 5.173443 7.097977 45 H 4.571688 6.838856 5.868006 6.893414 6.637267 46 H 4.588434 5.533690 4.471834 5.918468 3.687666 47 H 2.665327 8.940388 7.657957 8.959206 8.104038 48 H 2.666965 8.006618 6.669978 8.255170 5.947846 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923671 4.785409 0.000000 39 H 3.030777 4.588935 2.400735 0.000000 40 H 5.012724 6.203717 5.973799 4.938234 0.000000 41 H 4.425031 6.191362 4.726530 2.496964 4.284237 42 H 6.213061 6.990958 4.555219 5.339190 4.216684 43 H 6.831243 5.669365 6.558947 8.232596 9.327575 44 H 7.099284 8.264028 3.743432 4.593965 6.582524 45 H 7.975071 6.751368 7.385599 9.197419 11.158009 46 H 5.407604 4.834113 4.361576 5.890324 9.428242 47 H 9.673616 8.510768 8.750575 10.620951 13.245278 48 H 7.710661 7.101391 6.423420 7.945953 11.846194 41 42 43 44 45 41 H 0.000000 42 H 6.129712 0.000000 43 H 10.390224 7.451963 0.000000 44 H 5.497809 4.153381 9.283165 0.000000 45 H 11.556150 9.167832 2.260233 10.223843 0.000000 46 H 8.356568 8.027130 4.769047 7.687967 4.279918 47 H 13.081593 11.124405 4.703257 11.485178 2.451355 48 H 10.378807 10.227687 6.322888 9.316569 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892386 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472028661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2073709350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2067 136. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3645 236. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003494 -0.000002106 2 9 0.000000173 -0.000003774 -0.000001492 3 9 0.000000343 -0.000000415 -0.000001605 4 8 -0.000000111 0.000001448 0.000000538 5 7 -0.000000978 -0.000001909 0.000002989 6 7 0.000000284 0.000000207 -0.000001301 7 7 -0.000000968 -0.000000411 0.000004006 8 7 -0.000001364 -0.000002541 0.000005013 9 7 -0.000000231 0.000005684 0.000001776 10 6 0.000000016 -0.000000380 -0.000000228 11 6 0.000000507 -0.000000716 -0.000002085 12 6 -0.000000432 -0.000001941 0.000001224 13 6 0.000000053 -0.000000456 -0.000000439 14 6 0.000000910 0.000001042 -0.000003427 15 6 0.000000426 -0.000001095 -0.000001792 16 6 0.000000243 -0.000002111 -0.000001135 17 6 0.000000232 0.000001329 -0.000000303 18 6 0.000000255 -0.000000577 -0.000000994 19 6 0.000000386 -0.000002126 -0.000001483 20 6 0.000000178 0.000001345 -0.000000774 21 6 -0.000000836 -0.000003277 0.000003379 22 6 0.000000229 -0.000002556 -0.000001421 23 6 0.000000312 -0.000000427 -0.000001092 24 6 0.000000103 0.000000740 -0.000000475 25 6 -0.000001414 -0.000000606 0.000005121 26 6 0.000000244 0.000000089 -0.000000352 27 6 0.000000154 0.000002753 -0.000000051 28 6 0.000000035 0.000001395 -0.000000019 29 6 0.000000166 0.000003996 0.000000726 30 6 -0.000000018 0.000003309 0.000000688 31 6 -0.000000424 0.000004529 0.000001420 32 1 0.000000669 -0.000002010 -0.000002820 33 1 -0.000000508 -0.000001720 0.000001717 34 1 -0.000000280 -0.000003458 0.000000606 35 1 0.000000821 0.000002368 -0.000002822 36 1 0.000000996 0.000001363 -0.000003686 37 1 0.000001265 0.000000761 -0.000004832 38 1 -0.000000405 0.000001519 0.000001857 39 1 0.000000106 0.000002662 0.000000019 40 1 0.000000378 -0.000003497 -0.000001935 41 1 0.000000228 0.000002676 -0.000000568 42 1 -0.000000867 -0.000004644 0.000002760 43 1 0.000000228 -0.000003507 -0.000001356 44 1 -0.000001593 0.000000365 0.000006212 45 1 0.000000135 -0.000001437 -0.000000770 46 1 0.000000092 0.000003211 -0.000000005 47 1 -0.000000086 0.000000807 0.000000242 48 1 -0.000000093 0.000005485 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000044 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -4.23D-11 DEPred=-2.80D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.38540392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 -0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 -0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55409 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83406 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 -0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.86655 0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 -0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 -0.00000 0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 -0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 -0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11426 -0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 -0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 -0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 -0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D5 -2.87250 -0.00000 0.00000 -0.00001 -0.00001 -2.87251 D6 -0.79569 0.00000 0.00000 -0.00001 -0.00001 -0.79570 D7 1.32850 0.00000 0.00000 -0.00001 -0.00001 1.32849 D8 3.02552 0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00001 0.00001 -1.01573 D11 1.05764 0.00000 0.00000 0.00001 0.00001 1.05765 D12 3.12706 0.00000 0.00000 0.00001 0.00001 3.12707 D13 1.96349 0.00000 0.00000 0.00001 0.00001 1.96350 D14 -2.24632 0.00000 0.00000 0.00001 0.00001 -2.24631 D15 -0.17691 0.00000 0.00000 0.00001 0.00001 -0.17689 D16 -0.02216 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90841 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24179 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99093 0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96975 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23092 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89617 0.00000 0.00000 0.00001 0.00001 -0.89616 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79371 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89691 D42 -2.94913 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91695 0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26303 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93015 -0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 -0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85361 0.00000 0.00000 0.00002 0.00002 1.85363 D64 -1.27817 0.00000 0.00000 0.00002 0.00002 -1.27815 D65 -2.27087 0.00000 0.00000 0.00002 0.00002 -2.27086 D66 0.88053 0.00000 0.00000 0.00002 0.00002 0.88055 D67 -0.17794 0.00000 0.00000 0.00002 0.00002 -0.17792 D68 2.97347 0.00000 0.00000 0.00002 0.00002 2.97349 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03715 0.00000 0.00000 0.00002 0.00002 -3.03712 D90 0.10464 0.00000 0.00000 0.00003 0.00003 0.10467 D91 0.11001 0.00000 0.00000 0.00003 0.00003 0.11004 D92 -3.03138 0.00000 0.00000 0.00003 0.00003 -3.03135 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.059948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735921 -1.589784 2.604812 2 9 0 -3.553201 -0.922533 1.742799 3 9 0 -6.929485 -0.949121 -1.488771 4 8 0 -0.781924 0.296132 -1.225523 5 7 0 -2.162925 1.985912 0.796561 6 7 0 1.557640 -1.052129 0.242968 7 7 0 -1.952294 2.722377 -0.314945 8 7 0 -3.769949 3.465111 0.788644 9 7 0 8.637530 0.813799 -1.740308 10 6 0 -1.499924 -0.193408 -0.121958 11 6 0 -0.867517 -1.557410 0.270762 12 6 0 -1.361979 0.809632 1.042927 13 6 0 -2.968106 -0.399170 -0.485152 14 6 0 -0.773092 -2.484177 -0.937946 15 6 0 0.486255 -1.378437 0.890779 16 6 0 -3.928667 -0.756581 0.453181 17 6 0 -3.409652 -0.236009 -1.795242 18 6 0 2.649070 -0.943757 1.072464 19 6 0 -5.261915 -0.947296 0.151741 20 6 0 -4.738716 -0.418120 -2.151141 21 6 0 -3.256346 2.432441 1.429518 22 6 0 2.388538 -1.197940 2.391558 23 6 0 -5.642537 -0.770689 -1.166558 24 6 0 3.943380 -0.573158 0.490929 25 6 0 -2.940934 3.596724 -0.270672 26 6 0 5.117471 -0.564276 1.250488 27 6 0 4.009583 -0.218010 -0.859881 28 6 0 6.324760 -0.207260 0.682292 29 6 0 5.212657 0.139807 -1.438507 30 6 0 6.379277 0.147915 -0.669311 31 6 0 7.625272 0.515506 -1.260729 32 1 0 -1.527393 -1.994840 1.021251 33 1 0 -0.315894 1.101852 1.117481 34 1 0 -1.683390 0.381076 1.987319 35 1 0 -0.090139 -2.060927 -1.669893 36 1 0 -1.751077 -2.613733 -1.398580 37 1 0 -0.399920 -3.460479 -0.633869 38 1 0 -1.005498 1.237505 -1.313822 39 1 0 -2.679818 0.034261 -2.543609 40 1 0 -5.973247 -1.219362 0.915858 41 1 0 -5.075255 -0.290725 -3.168984 42 1 0 -3.627117 1.983727 2.335884 43 1 0 3.062506 -1.175443 3.230306 44 1 0 -3.059297 4.354073 -1.027094 45 1 0 5.093036 -0.845775 2.293849 46 1 0 3.100919 -0.226555 -1.443227 47 1 0 7.228197 -0.204317 1.274651 48 1 0 5.256793 0.414391 -2.482522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425478 0.000000 3 F 8.713572 4.673655 0.000000 4 O 4.531226 4.239818 6.277935 0.000000 5 N 4.945573 3.359656 6.046260 2.975121 0.000000 6 N 2.557852 5.327943 8.662610 3.073733 4.835159 7 N 5.860565 4.481359 6.295252 2.843516 1.349886 8 N 7.010941 4.495421 5.886827 4.798707 2.184174 9 N 9.332347 12.796905 15.668539 9.447703 11.156137 10 C 3.792644 2.867906 5.649727 1.404646 2.456153 11 C 2.831935 3.127757 6.341406 2.383656 3.809158 12 C 3.549348 2.879525 6.363948 2.397084 1.444246 13 C 4.968426 2.362205 4.123375 2.410599 2.824841 14 C 3.953251 4.165829 6.368750 2.795157 4.992179 15 C 1.744967 4.153431 7.799986 2.981811 4.283209 16 C 5.204049 1.353377 3.579547 3.718635 3.279790 17 C 6.195076 3.606891 3.604398 2.740932 3.634379 18 C 2.534873 6.238426 9.915073 4.311588 5.640424 19 C 6.511865 2.334905 2.339247 4.849050 4.315465 20 C 7.345989 4.101542 2.349503 4.125910 4.593802 21 C 5.787730 3.382620 5.783020 4.211392 1.339997 22 C 1.711771 5.983393 10.096753 5.036602 5.778992 23 C 7.455124 3.585072 1.338617 4.976659 4.853904 24 C 3.973641 7.608414 11.058018 5.101997 6.627912 25 C 6.977646 4.985240 6.169037 4.057951 2.083026 26 C 4.699344 8.692023 12.360453 6.455524 7.727462 27 C 4.960114 8.029072 10.981495 4.832864 6.760247 28 C 6.069808 9.960442 13.451353 7.375508 8.767204 29 C 6.275434 9.385602 12.190976 6.000400 7.924824 30 C 6.751810 10.277073 13.379019 7.184298 8.859810 31 C 8.175439 11.663935 14.630041 8.410131 10.109567 32 H 2.791832 2.402992 6.047838 3.294279 4.037422 33 H 3.250135 3.869020 7.398556 2.521118 2.072698 34 H 3.180983 2.292462 6.432274 3.337995 2.055081 35 H 4.379208 4.993517 6.931492 2.496350 5.172693 36 H 4.822943 3.997008 5.440127 3.071893 5.113219 37 H 3.908797 4.693922 7.047908 3.822056 5.900636 38 H 5.136322 4.527636 6.317086 0.971578 2.520609 39 H 6.388352 4.477896 4.487694 2.325495 3.902930 40 H 6.928399 2.574599 2.601857 5.816534 4.980619 41 H 8.294218 5.180873 2.587425 4.749119 5.421282 42 H 5.646097 2.967080 5.842535 4.860732 2.124471 43 H 2.444569 6.785589 11.052638 6.066267 6.574376 44 H 7.932457 5.979868 6.581442 4.657541 3.120478 45 H 4.431105 8.664118 12.603964 6.942988 7.931538 46 H 4.882441 7.410294 10.056500 3.923910 6.133492 47 H 6.770412 10.815430 14.444071 8.406150 9.654991 48 H 7.094785 9.861881 12.302523 6.169289 8.262825 6 7 8 9 10 6 N 0.000000 7 N 5.184380 0.000000 8 N 7.006170 2.252427 0.000000 9 N 7.585507 10.854432 12.937178 0.000000 10 C 3.196759 2.956972 4.400792 10.315110 0.000000 11 C 2.477391 4.453804 5.823919 10.000647 1.553920 12 C 3.553908 2.418860 3.593681 10.379624 1.543397 13 C 4.630215 3.287081 4.147068 11.736162 1.526371 14 C 2.979535 5.374649 6.881591 10.004011 2.538059 15 C 1.293832 4.921074 6.448694 8.841481 2.524844 16 C 5.498281 4.074213 4.237972 12.852501 2.558660 17 C 5.430869 3.614861 4.528197 12.092961 2.539440 18 C 1.375147 6.044666 7.792462 6.845607 4.382216 19 C 6.820970 4.963656 4.701163 14.137746 3.846535 20 C 6.765931 4.582410 4.965916 13.439136 3.828558 21 C 6.060082 2.197217 1.319437 12.414994 3.519543 22 C 2.308266 6.444910 7.889254 7.756888 4.737825 23 C 7.342241 5.152149 5.027067 14.379155 4.311112 24 C 2.445947 6.802129 8.711583 5.379323 5.490847 25 C 6.489439 1.320550 1.351569 11.998555 4.057552 26 C 3.731688 7.951996 9.769108 4.820245 6.768387 27 C 2.814970 6.669844 8.763797 4.822621 5.558759 28 C 4.861301 8.836679 10.742475 3.501494 7.865920 29 C 4.196095 7.698609 9.833872 3.503585 6.848582 30 C 5.051786 8.727457 10.776650 2.586531 7.905561 31 C 6.444745 9.873933 11.947851 1.159155 9.223262 32 H 3.318411 4.921189 5.907134 10.901390 2.133738 33 H 2.985722 2.712149 4.198050 9.402857 2.148449 34 H 3.949824 3.294604 3.911754 10.981977 2.193796 35 H 2.718802 5.308814 7.079725 9.189190 2.805571 36 H 4.010099 5.448745 6.768466 10.944766 2.747875 37 H 3.225064 6.382734 7.832269 10.058288 3.485085 38 H 3.773021 2.024605 4.126110 9.661749 1.926788 39 H 5.186646 3.566820 4.905408 11.372569 2.703401 40 H 7.562737 5.763700 5.178319 14.988787 4.705344 41 H 7.497763 5.193959 5.610076 13.831181 4.698599 42 H 6.362265 3.221417 2.146823 12.977120 3.912270 43 H 3.347241 7.273928 8.612717 7.729487 5.746115 44 H 7.221924 2.096436 2.142938 12.241649 4.891882 45 H 4.092398 8.317102 9.970048 5.620680 7.051866 46 H 2.430337 5.958539 8.112858 5.641334 4.786921 47 H 5.825665 9.765949 11.604314 3.480339 8.839158 48 H 4.823143 7.873762 10.074199 3.484221 7.182959 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515035 2.525049 0.000000 14 C 1.526036 3.888422 3.061105 0.000000 15 C 1.499717 2.868233 3.845096 2.480495 0.000000 16 C 3.169423 3.064100 1.389564 3.857133 4.479926 17 C 3.532269 3.652606 1.392092 3.569407 4.868053 18 C 3.658645 4.377643 5.854521 4.257445 2.213532 19 C 4.438146 4.369268 2.442874 4.868157 5.811499 20 C 4.706355 4.807473 2.431242 4.633208 6.121749 21 C 4.792508 2.524201 3.430316 5.995379 5.368435 22 C 3.902421 4.462682 6.132465 4.768218 2.429732 23 C 5.048330 5.069755 2.784765 5.167185 6.493388 24 C 4.915481 5.510322 6.982238 5.285715 3.572123 25 C 5.581873 3.462156 4.001738 6.490158 6.151977 26 C 6.145425 6.626762 8.271412 6.570692 4.715973 27 C 5.182514 5.790545 6.990092 5.292975 4.101858 28 C 7.329469 7.762093 9.367877 7.628173 5.958461 29 C 6.539928 7.059179 8.253742 6.554772 5.483567 30 C 7.503858 7.955920 9.365190 7.626038 6.284213 31 C 8.875241 9.282458 10.661042 8.923834 7.692956 32 H 1.090878 2.809430 2.625085 2.155661 2.109918 33 H 2.844802 1.088690 3.443215 4.158535 2.616614 34 H 2.714764 1.085744 2.893509 4.194698 3.000940 35 H 2.150346 4.149347 3.528136 1.086882 2.712023 36 H 2.164070 4.222769 2.686968 1.088772 3.431149 37 H 2.158397 4.687329 3.998664 1.088525 2.728509 38 H 3.215820 2.421657 2.686491 3.747828 3.732123 39 H 3.706553 3.898864 2.123256 3.543485 4.880037 40 H 5.157412 5.039519 3.415613 5.663740 6.461509 41 H 5.580448 5.721835 3.413911 5.319527 6.971025 42 H 4.941637 2.860260 3.751098 6.231018 5.505661 43 H 4.934560 5.319889 7.125694 5.813684 3.485923 44 H 6.436922 4.441727 4.784908 7.210850 7.007913 45 H 6.334627 6.780294 8.538402 6.894949 4.845076 46 H 4.522988 5.212687 6.146607 4.512220 3.689293 47 H 8.269173 8.652913 10.348887 8.608947 6.854173 48 H 6.998267 7.509537 8.502960 6.866362 6.111581 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609476 6.740382 0.000000 19 C 1.380141 2.779848 7.964385 0.000000 20 C 2.748314 1.387891 8.077581 2.420130 0.000000 21 C 3.402222 4.188461 6.811765 4.132510 4.810845 22 C 6.622626 7.216205 1.368392 7.975527 8.487755 23 C 2.358199 2.380525 8.590338 1.383466 1.382244 24 C 7.874274 7.707615 1.466548 9.219137 9.076528 25 C 4.522261 4.151368 7.325853 5.119912 4.784052 26 C 9.083242 9.060687 2.503737 10.444405 10.427697 27 C 8.064118 7.477986 2.472177 9.354994 8.845346 28 C 10.270687 10.044789 3.768999 11.622400 11.422492 29 C 9.377942 8.637864 3.748474 10.650227 9.992445 30 C 10.408256 9.860945 4.259104 11.721389 11.230583 31 C 11.749434 11.073392 5.686459 13.046626 12.431118 32 H 2.760816 3.816939 4.306999 3.974928 4.781498 33 H 4.116698 4.454792 3.602437 5.440109 5.705748 34 H 2.947730 4.203397 4.621942 4.235535 5.205822 35 H 4.576359 3.790146 4.033839 5.595159 4.953755 36 H 3.408802 2.926052 5.315654 4.184076 3.783260 37 H 4.576549 4.561193 4.306020 5.529220 5.512098 38 H 3.955199 2.860588 4.879357 5.003830 4.168827 39 H 3.341528 1.079702 6.513797 3.859481 2.144235 40 H 2.146752 3.858635 8.628142 1.078836 3.401843 41 H 3.827763 2.159721 8.836376 3.390154 1.079580 42 H 3.338381 4.694755 7.039668 4.004239 5.209406 43 H 7.534213 8.247879 2.209274 8.878378 9.507502 44 H 5.391271 4.667082 8.066015 5.860520 5.182447 45 H 9.207993 9.454532 2.733926 10.574684 10.798341 46 H 7.300162 6.520087 2.654665 8.544026 7.873863 47 H 11.200688 11.071995 4.642849 12.562477 12.449448 48 H 9.714021 8.717949 4.613318 10.928712 10.035591 21 22 23 24 25 21 C 0.000000 22 C 6.780111 0.000000 23 C 4.763776 8.794367 0.000000 24 C 7.858157 2.533826 9.730163 0.000000 25 C 2.084631 7.647192 5.213019 8.084660 0.000000 26 C 8.895683 3.025003 11.030071 1.398391 9.195963 27 C 8.065976 3.762965 9.672793 1.398286 7.950412 28 C 9.966141 4.404189 12.122371 2.416914 10.061388 29 C 9.230696 4.943137 10.896705 2.417045 8.932813 30 C 10.122715 5.206365 12.067107 2.792794 9.945829 31 C 11.371969 6.610482 13.330338 4.220169 11.050739 32 H 4.770407 4.224607 4.818658 5.677303 5.910394 33 H 3.242545 3.771773 6.090679 4.619484 3.878426 34 H 2.644510 4.386034 5.191180 5.900024 4.125570 35 H 6.310434 4.835698 5.722515 4.811641 6.487979 36 H 5.977278 5.788439 4.312088 6.337274 6.423217 37 H 6.866094 4.695507 5.916398 5.335358 7.509513 38 H 3.744343 5.583969 5.055360 5.570190 3.224902 39 H 4.676472 7.180698 3.364805 7.310549 4.233860 40 H 4.580509 8.491030 2.155721 9.946739 5.813558 41 H 5.645377 9.351517 2.135856 9.737069 5.297905 42 H 1.077179 6.805455 4.890381 8.200850 3.141137 43 H 7.495836 1.076215 9.760841 2.939876 8.430405 44 H 3.125130 8.496525 5.740711 8.695947 1.076922 45 H 9.011434 2.729079 11.279741 2.155585 9.531906 46 H 7.465772 4.019534 8.764739 2.137951 7.245436 47 H 10.812128 5.065280 13.112439 3.397099 10.965726 48 H 9.583847 5.880744 11.042262 3.397311 9.067648 26 27 28 29 30 26 C 0.000000 27 C 2.408521 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405341 1.398554 1.397401 0.000000 31 C 3.709610 3.711055 2.447254 2.448156 1.427376 32 H 6.800976 6.111782 8.060188 7.485679 8.364498 33 H 5.684639 4.935762 6.782437 6.166317 6.994850 34 H 6.905672 6.393387 8.135090 7.703891 8.492269 35 H 6.155306 4.567295 7.079533 5.745991 6.908943 36 H 7.641648 6.262180 8.679879 7.488469 8.617493 37 H 6.510023 5.477993 7.585317 6.716436 7.679796 38 H 6.878433 5.241719 7.733337 6.315531 7.492496 39 H 8.692015 6.902656 9.568030 7.970166 9.251654 40 H 11.115085 10.188859 12.341794 11.511507 12.528649 41 H 11.112975 9.373982 12.033273 10.441314 11.732309 42 H 9.172689 8.566198 10.323500 9.787117 10.607984 43 H 2.918234 4.306190 4.251124 5.305737 5.287651 44 H 9.810049 8.420272 10.572998 9.292713 10.339557 45 H 1.080945 3.393225 2.126491 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143287 3.389219 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761175 0.000000 33 H 8.310342 3.326634 0.000000 34 H 9.859973 2.569553 1.773748 0.000000 35 H 8.144507 3.051610 4.221800 4.677289 0.000000 36 H 9.885700 2.507717 4.711251 4.520816 1.771418 37 H 8.978035 2.481676 4.887654 4.824466 1.768631 38 H 8.661079 4.021567 2.530847 3.477146 3.441558 39 H 10.395781 4.260700 4.486810 4.652146 3.443782 40 H 13.880454 4.514210 6.118360 4.702372 6.481150 41 H 12.868366 5.748861 6.554737 6.208343 5.498389 42 H 11.904098 4.686801 3.636813 2.543239 6.701917 43 H 6.621747 5.159313 4.589520 5.146970 5.893658 44 H 11.355580 6.844790 4.764704 5.173443 7.097981 45 H 4.571688 6.838854 5.868016 6.893407 6.637254 46 H 4.588434 5.533693 4.471745 5.918401 3.687702 47 H 2.665327 8.940387 7.657942 8.959182 8.104034 48 H 2.666964 8.006622 6.669892 8.255103 5.947877 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923660 4.785407 0.000000 39 H 3.030763 4.588927 2.400733 0.000000 40 H 5.012745 6.203728 5.973793 4.938234 0.000000 41 H 4.425026 6.191358 4.726525 2.496964 4.284237 42 H 6.213082 6.990967 4.555227 5.339218 4.216702 43 H 6.831241 5.669360 6.558969 8.232604 9.327563 44 H 7.099280 8.264027 3.743435 4.593975 6.582503 45 H 7.975061 6.751353 7.385625 9.197430 11.158003 46 H 5.407632 4.834170 4.361522 5.890313 9.428225 47 H 9.673614 8.510770 8.750587 10.620960 13.245269 48 H 7.710688 7.101446 6.423368 7.945943 11.846177 41 42 43 44 45 41 H 0.000000 42 H 6.129747 0.000000 43 H 10.390226 7.451940 0.000000 44 H 5.497812 4.153381 9.283183 0.000000 45 H 11.556157 9.167819 2.260239 10.223874 0.000000 46 H 8.356565 8.027048 4.769044 7.687886 4.279918 47 H 13.081601 11.124369 4.703259 11.485185 2.451356 48 H 10.378807 10.227595 6.322885 9.316476 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892380 0.0624090 0.0604971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2480088140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2081768862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1455 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3316 1991. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003455 -0.000001971 2 9 0.000000239 -0.000003849 -0.000001128 3 9 0.000000289 -0.000000422 -0.000001627 4 8 -0.000000180 0.000001526 0.000000553 5 7 -0.000000856 -0.000001985 0.000002676 6 7 0.000000248 0.000000197 -0.000001148 7 7 -0.000001100 -0.000000088 0.000003899 8 7 -0.000001621 -0.000002529 0.000004733 9 7 -0.000000286 0.000005627 0.000001808 10 6 0.000000100 -0.000000349 -0.000000101 11 6 0.000000562 -0.000000735 -0.000002141 12 6 -0.000000348 -0.000002140 0.000001171 13 6 0.000000181 -0.000000396 -0.000000640 14 6 0.000000930 0.000001128 -0.000003425 15 6 0.000000461 -0.000001035 -0.000002012 16 6 0.000000357 -0.000001997 -0.000001322 17 6 0.000000036 0.000001349 -0.000000432 18 6 0.000000455 -0.000000505 -0.000001080 19 6 -0.000000064 -0.000002205 -0.000001654 20 6 0.000000297 0.000001357 -0.000000674 21 6 -0.000000941 -0.000003145 0.000003593 22 6 0.000000224 -0.000002547 -0.000001512 23 6 0.000000559 -0.000000393 -0.000001114 24 6 0.000000068 0.000000724 -0.000000517 25 6 -0.000000967 -0.000000806 0.000005234 26 6 -0.000000069 0.000000100 -0.000000426 27 6 -0.000000004 0.000002601 0.000000302 28 6 -0.000000052 0.000001295 0.000000386 29 6 -0.000000205 0.000003958 0.000000501 30 6 -0.000000105 0.000003267 0.000000786 31 6 0.000000215 0.000004750 0.000001080 32 1 0.000000673 -0.000002063 -0.000002763 33 1 -0.000000509 -0.000001723 0.000001712 34 1 -0.000000289 -0.000003431 0.000000656 35 1 0.000000777 0.000002330 -0.000002781 36 1 0.000000978 0.000001347 -0.000003716 37 1 0.000001261 0.000000745 -0.000004836 38 1 -0.000000369 0.000001497 0.000001920 39 1 0.000000040 0.000002657 0.000000089 40 1 0.000000398 -0.000003529 -0.000001860 41 1 0.000000246 0.000002680 -0.000000479 42 1 -0.000000961 -0.000004768 0.000002907 43 1 0.000000209 -0.000003519 -0.000001368 44 1 -0.000001625 0.000000331 0.000006292 45 1 0.000000176 -0.000001388 -0.000000778 46 1 0.000000162 0.000003207 -0.000000028 47 1 0.000000020 0.000000838 0.000000275 48 1 -0.000000038 0.000005490 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000067 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.82D-12 DEPred=-1.06D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.23284948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 -0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 -0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 -0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 -0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 0.00000 0.00000 0.00000 0.00000 2.49337 R14 2.55409 0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 -0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 -0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91645 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90281 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 -0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 -0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 -0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00001 0.00001 3.13520 D5 -2.87251 0.00000 0.00000 0.00002 0.00002 -2.87249 D6 -0.79570 0.00000 0.00000 0.00002 0.00002 -0.79568 D7 1.32849 -0.00000 0.00000 0.00002 0.00002 1.32851 D8 3.02552 0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00002 -0.00002 -1.01575 D11 1.05765 -0.00000 0.00000 -0.00002 -0.00002 1.05763 D12 3.12707 -0.00000 0.00000 -0.00002 -0.00002 3.12705 D13 1.96350 -0.00000 0.00000 -0.00003 -0.00003 1.96347 D14 -2.24631 -0.00000 0.00000 -0.00003 -0.00003 -2.24634 D15 -0.17689 -0.00000 0.00000 -0.00003 -0.00003 -0.17692 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00001 0.00001 -3.01446 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00001 -0.00001 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00002 -0.00002 -0.90842 D31 1.24180 -0.00000 0.00000 -0.00002 -0.00002 1.24178 D32 -2.99092 -0.00000 0.00000 -0.00002 -0.00002 -2.99094 D33 -2.96974 -0.00000 0.00000 -0.00002 -0.00002 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00002 -0.00002 -0.81955 D35 1.23093 -0.00000 0.00000 -0.00002 -0.00002 1.23091 D36 1.18635 -0.00000 0.00000 -0.00002 -0.00002 1.18634 D37 -2.94663 -0.00000 0.00000 -0.00002 -0.00002 -2.94665 D38 -0.89616 -0.00000 0.00000 -0.00002 -0.00002 -0.89618 D39 1.28857 -0.00000 0.00000 -0.00001 -0.00001 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00001 -0.00001 -0.79372 D41 -2.89691 -0.00000 0.00000 -0.00001 -0.00001 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00001 -0.00001 -2.94914 D43 1.25177 0.00000 0.00000 -0.00001 -0.00001 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00001 -0.00001 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00001 -0.00001 -0.83467 D46 -2.91695 0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00001 -0.00001 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00001 -0.00001 -3.03396 D49 0.10964 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00001 -0.00001 1.19063 D51 -1.94896 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 -0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21344 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97009 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85363 -0.00000 0.00000 -0.00003 -0.00003 1.85359 D64 -1.27815 -0.00000 0.00000 -0.00003 -0.00003 -1.27818 D65 -2.27086 -0.00000 0.00000 -0.00003 -0.00003 -2.27089 D66 0.88055 -0.00000 0.00000 -0.00004 -0.00004 0.88052 D67 -0.17792 -0.00000 0.00000 -0.00003 -0.00003 -0.17795 D68 2.97349 -0.00000 0.00000 -0.00004 -0.00004 2.97345 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D86 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D87 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03712 -0.00000 0.00000 -0.00005 -0.00005 -3.03717 D90 0.10467 -0.00000 0.00000 -0.00005 -0.00005 0.10462 D91 0.11004 -0.00000 0.00000 -0.00005 -0.00005 0.10999 D92 -3.03135 -0.00000 0.00000 -0.00005 -0.00005 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D105 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.849611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735929 -1.589720 2.604821 2 9 0 -3.553216 -0.922592 1.742783 3 9 0 -6.929466 -0.949147 -1.488825 4 8 0 -0.781924 0.296181 -1.225483 5 7 0 -2.162971 1.985911 0.796603 6 7 0 1.557651 -1.052114 0.242966 7 7 0 -1.952310 2.722407 -0.314877 8 7 0 -3.770022 3.465080 0.788660 9 7 0 8.637565 0.813683 -1.740354 10 6 0 -1.499930 -0.193388 -0.121935 11 6 0 -0.867507 -1.557387 0.270768 12 6 0 -1.362016 0.809636 1.042967 13 6 0 -2.968106 -0.399163 -0.485150 14 6 0 -0.773076 -2.484140 -0.937950 15 6 0 0.486265 -1.378405 0.890783 16 6 0 -3.928670 -0.756614 0.453164 17 6 0 -3.409641 -0.235971 -1.795240 18 6 0 2.649082 -0.943729 1.072461 19 6 0 -5.261913 -0.947341 0.151706 20 6 0 -4.738699 -0.418092 -2.151156 21 6 0 -3.256424 2.432405 1.429529 22 6 0 2.388547 -1.197885 2.391560 23 6 0 -5.642523 -0.770704 -1.166593 24 6 0 3.943395 -0.573155 0.490919 25 6 0 -2.940966 3.596736 -0.270620 26 6 0 5.117476 -0.564210 1.250492 27 6 0 4.009613 -0.218097 -0.859915 28 6 0 6.324770 -0.207225 0.682288 29 6 0 5.212691 0.139690 -1.438549 30 6 0 6.379302 0.147859 -0.669339 31 6 0 7.625302 0.515417 -1.260767 32 1 0 -1.527375 -1.994834 1.021255 33 1 0 -0.315936 1.101869 1.117544 34 1 0 -1.683439 0.381064 1.987347 35 1 0 -0.090133 -2.060872 -1.669897 36 1 0 -1.751062 -2.613704 -1.398580 37 1 0 -0.399889 -3.460440 -0.633887 38 1 0 -1.005494 1.237556 -1.313761 39 1 0 -2.679804 0.034331 -2.543592 40 1 0 -5.973247 -1.219440 0.915808 41 1 0 -5.075230 -0.290673 -3.168999 42 1 0 -3.627223 1.983660 2.335868 43 1 0 3.062515 -1.175379 3.230308 44 1 0 -3.059315 4.354102 -1.027026 45 1 0 5.093030 -0.845633 2.293874 46 1 0 3.100957 -0.226688 -1.443272 47 1 0 7.228198 -0.204233 1.274659 48 1 0 5.256838 0.414203 -2.482583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425487 0.000000 3 F 8.713584 4.673655 0.000000 4 O 4.531195 4.239820 6.277935 0.000000 5 N 4.945544 3.359677 6.046257 2.975115 0.000000 6 N 2.557851 5.327963 8.662613 3.073736 4.835198 7 N 5.860521 4.481393 6.295280 2.843515 1.349886 8 N 7.010922 4.495444 5.886801 4.798689 2.184174 9 N 9.332349 12.796954 15.668544 9.447733 11.156246 10 C 3.792625 2.867908 5.649728 1.404646 2.456151 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549319 2.879533 6.363944 2.397084 1.444246 13 C 4.968422 2.362206 4.123375 2.410599 2.824838 14 C 3.953266 4.165806 6.368736 2.795163 4.992177 15 C 1.744968 4.153442 7.799991 2.981799 4.283216 16 C 5.204055 1.353378 3.579548 3.718635 3.279800 17 C 6.195072 3.606892 3.604398 2.740932 3.634363 18 C 2.534874 6.238452 9.915079 4.311580 5.640456 19 C 6.511877 2.334905 2.339247 4.849052 4.315473 20 C 7.345991 4.101542 2.349503 4.125909 4.593788 21 C 5.787718 3.382635 5.782985 4.211376 1.339997 22 C 1.711771 5.983414 10.096763 5.036578 5.778993 23 C 7.455133 3.585072 1.338618 4.976660 4.853900 24 C 3.973641 7.608446 11.058022 5.102001 6.627968 25 C 6.977610 4.985275 6.169052 4.057941 2.083026 26 C 4.699344 8.692047 12.360455 6.455512 7.727486 27 C 4.960116 8.029118 10.981503 4.832902 6.760362 28 C 6.069808 9.960473 13.451355 7.375507 8.767249 29 C 6.275436 9.385651 12.190983 6.000441 7.924950 30 C 6.751812 10.277116 13.379024 7.184319 8.859901 31 C 8.175441 11.663982 14.630046 8.410158 10.109670 32 H 2.791835 2.402985 6.047855 3.294280 4.037423 33 H 3.250086 3.869024 7.398554 2.521121 2.072697 34 H 3.180975 2.292465 6.432265 3.337996 2.055081 35 H 4.379221 4.993497 6.931464 2.496353 5.172691 36 H 4.822955 3.996971 5.440107 3.071909 5.113214 37 H 3.908824 4.693901 7.047900 3.822060 5.900635 38 H 5.136276 4.527647 6.317101 0.971578 2.520599 39 H 6.388343 4.477897 4.487693 2.325495 3.902907 40 H 6.928414 2.574598 2.601859 5.816535 4.980631 41 H 8.294220 5.180873 2.587424 4.749119 5.421262 42 H 5.646102 2.967074 5.842469 4.860713 2.124471 43 H 2.444568 6.785612 11.052650 6.066240 6.574373 44 H 7.932415 5.979907 6.581473 4.657534 3.120478 45 H 4.431104 8.664133 12.603965 6.942960 7.931520 46 H 4.882445 7.410348 10.056511 3.923976 6.133643 47 H 6.770411 10.815456 14.444071 8.406139 9.655015 48 H 7.094787 9.861936 12.302532 6.169349 8.262983 6 7 8 9 10 6 N 0.000000 7 N 5.184402 0.000000 8 N 7.006205 2.252428 0.000000 9 N 7.585508 10.854522 12.937311 0.000000 10 C 3.196774 2.956981 4.400782 10.315148 0.000000 11 C 2.477391 4.453810 5.823914 10.000649 1.553920 12 C 3.553951 2.418860 3.593681 10.379716 1.543396 13 C 4.630224 3.287102 4.147051 11.736188 1.526371 14 C 2.979522 5.374657 6.881575 10.003982 2.538058 15 C 1.293832 4.921069 6.448701 8.841483 2.524843 16 C 5.498293 4.074245 4.237974 12.852533 2.558660 17 C 5.430871 3.614871 4.528155 12.092971 2.539441 18 C 1.375147 6.044673 7.792498 6.845608 4.382225 19 C 6.820980 4.963691 4.701160 14.137771 3.846536 20 C 6.765932 4.582425 4.965871 13.439139 3.828558 21 C 6.060125 2.197218 1.319437 12.415127 3.519531 22 C 2.308266 6.444884 7.889264 7.756890 4.737818 23 C 7.342245 5.152176 5.027041 14.379165 4.311112 24 C 2.445947 6.802159 8.711646 5.379324 5.490865 25 C 6.489463 1.320549 1.351569 11.998661 4.057552 26 C 3.731690 7.951987 9.769139 4.820246 6.768392 27 C 2.814968 6.669944 8.763921 4.822622 5.558803 28 C 4.861303 8.836692 10.742530 3.501494 7.865933 29 C 4.196094 7.698721 9.834013 3.503586 6.848627 30 C 5.051787 8.727525 10.776756 2.586532 7.905593 31 C 6.444747 9.874015 11.947973 1.159155 9.223297 32 H 3.318409 4.921197 5.907133 10.901387 2.133739 33 H 2.985775 2.712139 4.198052 9.402968 2.148450 34 H 3.949877 3.294604 3.911756 10.982078 2.193796 35 H 2.718793 5.308818 7.079705 9.189164 2.805568 36 H 4.010090 5.448761 6.768444 10.944741 2.747876 37 H 3.225038 6.382741 7.832257 10.058228 3.485085 38 H 3.773023 2.024602 4.126093 9.661793 1.926789 39 H 5.186646 3.566816 4.905356 11.372573 2.703402 40 H 7.562747 5.763738 5.178329 14.988816 4.705344 41 H 7.497760 5.193967 5.610019 13.831174 4.698599 42 H 6.362317 3.221418 2.146823 12.977266 3.912251 43 H 3.347241 7.273894 8.612726 7.729491 5.746107 44 H 7.221941 2.096436 2.142937 12.241748 4.891885 45 H 4.092402 8.317049 9.970035 5.620680 7.051856 46 H 2.430334 5.958687 8.113016 5.641334 4.786983 47 H 5.825667 9.765940 11.604348 3.480340 8.839164 48 H 4.823141 7.873917 10.074377 3.484222 7.183018 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525046 0.000000 14 C 1.526036 3.888424 3.061096 0.000000 15 C 1.499717 2.868244 3.845098 2.480495 0.000000 16 C 3.169421 3.064102 1.389564 3.857113 4.479932 17 C 3.532276 3.652599 1.392092 3.569409 4.868054 18 C 3.658645 4.377678 5.854528 4.257439 2.213533 19 C 4.438146 4.369269 2.442875 4.868137 5.811506 20 C 4.706361 4.807465 2.431242 4.633205 6.121752 21 C 4.792504 2.524201 3.430292 5.995363 5.368448 22 C 3.902421 4.462686 6.132466 4.768223 2.429732 23 C 5.048332 5.069750 2.784765 5.167171 6.493392 24 C 4.915481 5.510377 6.982250 5.285700 3.572123 25 C 5.581874 3.462156 4.001746 6.490156 6.151975 26 C 6.145428 6.626789 8.271416 6.570693 4.715975 27 C 5.182513 5.790647 6.990121 5.292934 4.101858 28 C 7.329470 7.762137 9.367886 7.628167 5.958462 29 C 6.539927 7.059287 8.253773 6.554730 5.483567 30 C 7.503859 7.956001 9.365211 7.626013 6.284214 31 C 8.875243 9.282546 10.661066 8.923806 7.692957 32 H 1.090878 2.809424 2.625095 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158544 2.616621 34 H 2.714771 1.085744 2.893504 4.194701 3.000966 35 H 2.150346 4.149354 3.528120 1.086882 2.712025 36 H 2.164070 4.222768 2.686957 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215817 2.421650 2.686501 3.747835 3.732106 39 H 3.706563 3.898855 2.123257 3.543499 4.880035 40 H 5.157409 5.039520 3.415613 5.663714 6.461516 41 H 5.580456 5.721826 3.413911 5.319530 6.971027 42 H 4.941628 2.860260 3.751057 6.230993 5.505682 43 H 4.934560 5.319889 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784923 7.210851 7.007907 45 H 6.334631 6.780288 8.538396 6.894969 4.845079 46 H 4.522986 5.212819 6.146647 4.512159 3.689293 47 H 8.269176 8.652941 10.348890 8.608949 6.854174 48 H 6.998265 7.509667 8.502999 6.866305 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609491 6.740382 0.000000 19 C 1.380141 2.779848 7.964399 0.000000 20 C 2.748313 1.387890 8.077580 2.420130 0.000000 21 C 3.402212 4.188417 6.811811 4.132493 4.810798 22 C 6.622638 7.216200 1.368392 7.975541 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874293 7.707616 1.466548 9.219153 9.076528 25 C 4.522286 4.151357 7.325867 5.119940 4.784046 26 C 9.083255 9.060681 2.503737 10.444416 10.427691 27 C 8.064150 7.478000 2.472177 9.355018 8.845353 28 C 10.270704 10.044786 3.768999 11.622414 11.422487 29 C 9.377976 8.637879 3.748474 10.650253 9.992452 30 C 10.408284 9.860952 4.259105 11.721410 11.230584 31 C 11.749464 11.073401 5.686460 13.046650 12.431121 32 H 2.760822 3.816958 4.306998 3.974938 4.781518 33 H 4.116699 4.454788 3.602476 5.440110 5.705744 34 H 2.947727 4.203388 4.621994 4.235530 5.205811 35 H 4.576336 3.790133 4.033836 5.595132 4.953736 36 H 3.408771 2.926061 5.315650 4.184044 3.783260 37 H 4.576533 4.561200 4.306005 5.529205 5.512101 38 H 3.955211 2.860599 4.879343 5.003845 4.168839 39 H 3.341527 1.079702 6.513790 3.859481 2.144234 40 H 2.146751 3.858636 8.628158 1.078836 3.401844 41 H 3.827762 2.159721 8.836371 3.390153 1.079580 42 H 3.338345 4.694695 7.039730 4.004191 5.209336 43 H 7.534226 8.247873 2.209275 8.878395 9.507501 44 H 5.391304 4.667082 8.066018 5.860559 5.182455 45 H 9.207997 9.454520 2.733927 10.574690 10.798332 46 H 7.300203 6.520111 2.654666 8.544056 7.873877 47 H 11.200701 11.071987 4.642849 12.562488 12.449441 48 H 9.714061 8.717971 4.613318 10.928742 10.035602 21 22 23 24 25 21 C 0.000000 22 C 6.780133 0.000000 23 C 4.763740 8.794374 0.000000 24 C 7.858229 2.533826 9.730169 0.000000 25 C 2.084631 7.647176 5.213032 8.084699 0.000000 26 C 8.895726 3.025001 11.030073 1.398391 9.195963 27 C 8.066102 3.762968 9.672805 1.398285 7.950520 28 C 9.966207 4.404188 12.122375 2.416914 10.061412 29 C 9.230835 4.943140 10.896718 2.417045 8.932937 30 C 10.122826 5.206367 12.067116 2.792795 9.945910 31 C 11.372093 6.610485 13.330348 4.220170 11.050835 32 H 4.770403 4.224607 4.818674 5.677301 5.910400 33 H 3.242550 3.771765 6.090677 4.619552 3.878421 34 H 2.644512 4.386061 5.191171 5.900092 4.125571 35 H 6.310418 4.835704 5.722490 4.811629 6.487970 36 H 5.977251 5.788443 4.312069 6.337262 6.423218 37 H 6.866083 4.695515 5.916390 5.335327 7.509512 38 H 3.744327 5.583931 5.055374 5.570193 3.224891 39 H 4.676424 7.180686 3.364805 7.310544 4.233833 40 H 4.580503 8.491049 2.155722 9.946758 5.813595 41 H 5.645322 9.351514 2.135856 9.737063 5.297889 42 H 1.077179 6.805498 4.890316 8.200938 3.141137 43 H 7.495859 1.076215 9.760850 2.939877 8.430383 44 H 3.125130 8.496498 5.740739 8.695974 1.076922 45 H 9.011437 2.729075 11.279741 2.155586 9.531860 46 H 7.465926 4.019538 8.764757 2.137951 7.245587 47 H 10.812176 5.065278 13.112440 3.397100 10.965726 48 H 9.584017 5.880747 11.042278 3.397311 9.067816 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709611 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111778 8.060188 7.485674 8.364495 33 H 5.684668 4.935891 6.782488 6.166451 6.994948 34 H 6.905718 6.393491 8.135151 7.704001 8.492359 35 H 6.155311 4.567254 7.079531 5.745950 6.908922 36 H 7.641651 6.262146 8.679875 7.488434 8.617473 37 H 6.510019 5.477917 7.585299 6.716358 7.679746 38 H 6.878409 5.241775 7.733329 6.315593 7.492525 39 H 8.692001 6.902665 9.568019 7.970175 9.251654 40 H 11.115101 10.188885 12.341812 11.511535 12.528674 41 H 11.112964 9.373981 12.033261 10.441312 11.732302 42 H 9.172755 8.566331 10.323587 9.787263 10.608109 43 H 2.918230 4.306194 4.251122 5.305741 5.287654 44 H 9.810035 8.420373 10.573008 9.292831 10.339628 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310448 3.326623 0.000000 34 H 9.860069 2.569549 1.773748 0.000000 35 H 8.144483 3.051610 4.221818 4.677297 0.000000 36 H 9.885677 2.507716 4.711258 4.520809 1.771418 37 H 8.977979 2.481677 4.887660 4.824471 1.768631 38 H 8.661117 4.021567 2.530839 3.477140 3.441562 39 H 10.395783 4.260720 4.486806 4.652137 3.443779 40 H 13.880481 4.514215 6.118361 4.702368 6.481120 41 H 12.868359 5.748884 6.554731 6.208332 5.498373 42 H 11.904236 4.686788 3.636824 2.543241 6.701895 43 H 6.621751 5.159313 4.589505 5.146993 5.893666 44 H 11.355667 6.844800 4.764697 5.173443 7.097973 45 H 4.571688 6.838858 5.868000 6.893422 6.637278 46 H 4.588434 5.533687 4.471912 5.918527 3.687635 47 H 2.665328 8.940387 7.657973 8.959228 8.104042 48 H 2.666965 8.006615 6.670053 8.255230 5.947819 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923681 4.785410 0.000000 39 H 3.030792 4.588944 2.400739 0.000000 40 H 5.012705 6.203706 5.973807 4.938234 0.000000 41 H 4.425036 6.191367 4.726536 2.496964 4.284237 42 H 6.213038 6.990948 4.555208 5.339159 4.216663 43 H 6.831245 5.669369 6.558927 8.232590 9.327585 44 H 7.099289 8.264029 3.743428 4.593956 6.582551 45 H 7.975079 6.751381 7.385574 9.197410 11.158014 46 H 5.407581 4.834064 4.361620 5.890334 9.428256 47 H 9.673618 8.510766 8.750564 10.620944 13.245285 48 H 7.710638 7.101344 6.423462 7.945962 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129672 0.000000 43 H 10.390223 7.451989 0.000000 44 H 5.497809 4.153381 9.283149 0.000000 45 H 11.556144 9.167850 2.260229 10.223813 0.000000 46 H 8.356570 8.027200 4.769051 7.688033 4.279919 47 H 13.081587 11.124441 4.703255 11.485169 2.451354 48 H 10.378807 10.227766 6.322891 9.316644 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464266845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065947528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3645 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 940. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000003501 -0.000002146 2 9 0.000000199 -0.000003778 -0.000001532 3 9 0.000000550 -0.000000406 -0.000001488 4 8 0.000000001 0.000001391 0.000000525 5 7 -0.000000588 -0.000001788 0.000002867 6 7 0.000000512 0.000000240 -0.000001330 7 7 -0.000001064 -0.000000411 0.000004181 8 7 -0.000001087 -0.000002315 0.000005178 9 7 -0.000000226 0.000005698 0.000001758 10 6 -0.000000015 -0.000000392 -0.000000381 11 6 0.000000422 -0.000000649 -0.000002099 12 6 -0.000000432 -0.000001763 0.000001365 13 6 0.000000117 -0.000000384 -0.000000585 14 6 0.000000919 0.000000948 -0.000003497 15 6 0.000000454 -0.000001169 -0.000001621 16 6 0.000000056 -0.000002216 -0.000000983 17 6 0.000000225 0.000001278 -0.000000297 18 6 -0.000000032 -0.000000624 -0.000001112 19 6 0.000000722 -0.000002104 -0.000001239 20 6 0.000000212 0.000001325 -0.000000668 21 6 -0.000001151 -0.000003550 0.000003424 22 6 0.000000400 -0.000002540 -0.000001417 23 6 -0.000000050 -0.000000388 -0.000001569 24 6 0.000000271 0.000000774 -0.000000334 25 6 -0.000001640 -0.000000757 0.000004944 26 6 0.000000125 0.000000045 -0.000000364 27 6 0.000000108 0.000002793 -0.000000148 28 6 0.000000004 0.000001317 0.000000305 29 6 -0.000000092 0.000003962 0.000000648 30 6 -0.000000065 0.000003320 0.000000619 31 6 -0.000000213 0.000004570 0.000001370 32 1 0.000000584 -0.000001985 -0.000002807 33 1 -0.000000538 -0.000001721 0.000001738 34 1 -0.000000303 -0.000003561 0.000000587 35 1 0.000000842 0.000002399 -0.000002827 36 1 0.000001029 0.000001383 -0.000003635 37 1 0.000001267 0.000000787 -0.000004814 38 1 -0.000000476 0.000001523 0.000001825 39 1 0.000000100 0.000002655 0.000000079 40 1 0.000000289 -0.000003500 -0.000001951 41 1 0.000000217 0.000002673 -0.000000569 42 1 -0.000000861 -0.000004581 0.000002745 43 1 0.000000227 -0.000003491 -0.000001372 44 1 -0.000001549 0.000000383 0.000006170 45 1 0.000000137 -0.000001428 -0.000000831 46 1 0.000000128 0.000003201 0.000000033 47 1 -0.000000014 0.000000837 0.000000220 48 1 -0.000000042 0.000005499 0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000060 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 3.18D-12 DEPred=-3.85D-11 R=-8.27D-02 Trust test=-8.27D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.00027035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442497D-03 Quartic linear search produced a step of -0.56252. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 -0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 0.00000 2.65440 R6 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 -0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 -0.00000 0.00000 -0.00000 2.72923 R9 2.53223 -0.00000 -0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 0.00000 2.44499 R11 2.59865 -0.00000 -0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.49337 0.00000 -0.00000 0.00000 0.00000 2.49337 R14 2.55410 0.00000 -0.00000 0.00000 -0.00000 2.55410 R15 2.19049 0.00000 0.00000 -0.00000 0.00000 2.19049 R16 2.93648 -0.00000 -0.00000 0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 -0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R22 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05733 R23 2.05176 0.00000 -0.00000 0.00000 0.00000 2.05176 R24 2.62590 -0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 -0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R27 2.05748 -0.00000 -0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 -0.00000 -0.00000 0.00000 -0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 -0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R38 2.03557 -0.00000 -0.00000 0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 -0.00000 -0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 -0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R47 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 -0.00000 0.00000 0.00000 2.64071 R50 2.04170 -0.00000 -0.00000 0.00000 0.00000 2.04170 R51 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 0.00000 1.55883 A2 1.86655 0.00000 -0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A5 2.26967 0.00000 0.00000 -0.00000 0.00000 2.26967 A6 1.95528 -0.00000 -0.00000 0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93020 A12 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 -0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 -0.00000 0.00000 1.94669 A17 1.85425 -0.00000 -0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 -0.00000 -0.00000 -0.00000 1.92205 A19 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90280 A23 1.88145 -0.00000 -0.00000 -0.00000 -0.00000 1.88145 A24 1.88810 -0.00000 -0.00000 0.00000 -0.00000 1.88810 A25 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 -0.00000 -0.00000 1.90797 A27 2.13994 -0.00000 -0.00000 0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 A30 1.91324 -0.00000 -0.00000 0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 -0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 -0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 -0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 -0.00000 0.00000 2.04787 A41 2.16016 -0.00000 -0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99953 A46 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 -0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 -0.00000 -0.00000 0.00000 -0.00000 2.06801 A52 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A54 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 -0.00000 -0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 -0.00000 -0.00000 0.00000 -0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A59 2.24998 0.00000 -0.00000 0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 -0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 -0.00000 0.00000 -0.00000 2.12612 A64 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 -0.00000 0.00000 -0.00000 2.00535 A67 2.12277 0.00000 -0.00000 0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 0.00000 2.15505 A69 2.10838 -0.00000 -0.00000 0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A71 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A72 2.10762 -0.00000 -0.00000 0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 -0.00000 0.00000 -0.00000 2.07148 A74 2.10408 0.00000 0.00000 -0.00000 0.00000 2.10408 A75 2.09124 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A82 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A83 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 -0.00000 0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 -0.00000 0.00000 0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D4 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D5 -2.87249 -0.00000 -0.00001 -0.00000 -0.00001 -2.87250 D6 -0.79568 -0.00000 -0.00001 -0.00000 -0.00001 -0.79570 D7 1.32851 0.00000 -0.00001 -0.00000 -0.00001 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01575 0.00000 0.00001 0.00000 0.00001 -1.01573 D11 1.05763 0.00000 0.00001 0.00000 0.00001 1.05764 D12 3.12705 0.00000 0.00001 0.00000 0.00002 3.12706 D13 1.96347 0.00000 0.00001 0.00000 0.00002 1.96349 D14 -2.24634 0.00000 0.00001 0.00000 0.00002 -2.24632 D15 -0.17692 0.00000 0.00002 0.00000 0.00002 -0.17690 D16 -0.02215 -0.00000 -0.00000 0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01446 -0.00000 -0.00000 -0.00000 -0.00000 -3.01447 D19 0.13165 0.00000 -0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D23 -3.13660 0.00000 0.00000 -0.00000 0.00000 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00001 -0.00000 0.00001 -0.90841 D31 1.24178 0.00000 0.00001 -0.00000 0.00001 1.24179 D32 -2.99094 0.00000 0.00001 -0.00000 0.00001 -2.99093 D33 -2.96976 0.00000 0.00001 -0.00000 0.00001 -2.96975 D34 -0.81955 0.00000 0.00001 -0.00000 0.00001 -0.81954 D35 1.23091 0.00000 0.00001 -0.00000 0.00001 1.23092 D36 1.18634 0.00000 0.00001 -0.00000 0.00001 1.18634 D37 -2.94665 -0.00000 0.00001 -0.00000 0.00001 -2.94664 D38 -0.89618 0.00000 0.00001 -0.00000 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00000 0.00000 1.28857 D40 -0.79372 0.00000 0.00000 -0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 -0.00000 0.00000 -2.89692 D42 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00000 0.00000 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 -0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 -0.00000 0.00000 1.26303 D48 -3.03396 -0.00000 0.00001 -0.00000 0.00000 -3.03395 D49 0.10963 -0.00000 0.00001 -0.00000 0.00001 0.10963 D50 1.19063 0.00000 0.00000 -0.00000 0.00000 1.19063 D51 -1.94897 0.00000 0.00001 -0.00000 0.00001 -1.94897 D52 -0.93016 0.00000 0.00001 -0.00000 0.00001 -0.93015 D53 2.21343 0.00000 0.00001 -0.00000 0.00001 2.21343 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97010 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85359 0.00000 0.00002 -0.00000 0.00002 1.85361 D64 -1.27818 0.00000 0.00002 -0.00000 0.00002 -1.27816 D65 -2.27089 0.00000 0.00002 -0.00000 0.00002 -2.27087 D66 0.88052 0.00000 0.00002 -0.00000 0.00002 0.88054 D67 -0.17795 0.00000 0.00002 -0.00000 0.00002 -0.17794 D68 2.97345 0.00000 0.00002 -0.00000 0.00002 2.97347 D69 0.00665 0.00000 -0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D72 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D74 0.00617 -0.00000 -0.00000 0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D87 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00003 0.00000 0.00003 -3.03714 D90 0.10462 0.00000 0.00003 0.00000 0.00003 0.10465 D91 0.10999 0.00000 0.00003 0.00000 0.00003 0.11002 D92 -3.03141 0.00000 0.00003 0.00000 0.00003 -3.03138 D93 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 -0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D105 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D111 3.13108 0.00000 -0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 0.00000 0.00000 -0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 -0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13733 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D121 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.325284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735925 -1.589754 2.604817 2 9 0 -3.553208 -0.922561 1.742791 3 9 0 -6.929476 -0.949133 -1.488796 4 8 0 -0.781923 0.296154 -1.225505 5 7 0 -2.162946 1.985911 0.796580 6 7 0 1.557645 -1.052122 0.242967 7 7 0 -1.952304 2.722389 -0.314915 8 7 0 -3.769981 3.465098 0.788654 9 7 0 8.637546 0.813745 -1.740329 10 6 0 -1.499926 -0.193399 -0.121948 11 6 0 -0.867512 -1.557400 0.270764 12 6 0 -1.361996 0.809633 1.042945 13 6 0 -2.968106 -0.399167 -0.485152 14 6 0 -0.773084 -2.484161 -0.937948 15 6 0 0.486260 -1.378422 0.890781 16 6 0 -3.928668 -0.756597 0.453173 17 6 0 -3.409646 -0.235992 -1.795242 18 6 0 2.649075 -0.943743 1.072463 19 6 0 -5.261914 -0.947317 0.151724 20 6 0 -4.738708 -0.418107 -2.151148 21 6 0 -3.256380 2.432426 1.429525 22 6 0 2.388542 -1.197913 2.391559 23 6 0 -5.642530 -0.770696 -1.166575 24 6 0 3.943386 -0.573156 0.490925 25 6 0 -2.940950 3.596729 -0.270648 26 6 0 5.117473 -0.564246 1.250490 27 6 0 4.009596 -0.218049 -0.859896 28 6 0 6.324765 -0.207245 0.682290 29 6 0 5.212672 0.139753 -1.438526 30 6 0 6.379288 0.147889 -0.669324 31 6 0 7.625286 0.515465 -1.260747 32 1 0 -1.527385 -1.994837 1.021253 33 1 0 -0.315913 1.101860 1.117510 34 1 0 -1.683412 0.381070 1.987331 35 1 0 -0.090135 -2.060903 -1.669895 36 1 0 -1.751070 -2.613720 -1.398581 37 1 0 -0.399906 -3.460462 -0.633877 38 1 0 -1.005497 1.237528 -1.313796 39 1 0 -2.679811 0.034293 -2.543602 40 1 0 -5.973247 -1.219398 0.915834 41 1 0 -5.075243 -0.290701 -3.168991 42 1 0 -3.627161 1.983699 2.335881 43 1 0 3.062509 -1.175411 3.230308 44 1 0 -3.059308 4.354085 -1.027063 45 1 0 5.093033 -0.845711 2.293860 46 1 0 3.100936 -0.226615 -1.443247 47 1 0 7.228197 -0.204280 1.274655 48 1 0 5.256813 0.414305 -2.482550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425482 0.000000 3 F 8.713577 4.673655 0.000000 4 O 4.531212 4.239819 6.277935 0.000000 5 N 4.945559 3.359665 6.046258 2.975119 0.000000 6 N 2.557852 5.327952 8.662611 3.073734 4.835177 7 N 5.860545 4.481373 6.295261 2.843515 1.349886 8 N 7.010931 4.495433 5.886818 4.798701 2.184174 9 N 9.332348 12.796928 15.668541 9.447717 11.156188 10 C 3.792635 2.867907 5.649727 1.404646 2.456152 11 C 2.831935 3.127754 6.341408 2.383655 3.809158 12 C 3.549334 2.879529 6.363946 2.397084 1.444246 13 C 4.968424 2.362205 4.123375 2.410599 2.824839 14 C 3.953258 4.165818 6.368744 2.795160 4.992179 15 C 1.744967 4.153435 7.799988 2.981806 4.283212 16 C 5.204051 1.353378 3.579548 3.718635 3.279794 17 C 6.195074 3.606891 3.604398 2.740932 3.634372 18 C 2.534874 6.238437 9.915076 4.311584 5.640438 19 C 6.511870 2.334905 2.339247 4.849051 4.315468 20 C 7.345990 4.101542 2.349503 4.125909 4.593795 21 C 5.787723 3.382629 5.783008 4.211387 1.339997 22 C 1.711771 5.983402 10.096757 5.036590 5.778991 23 C 7.455128 3.585072 1.338617 4.976660 4.853902 24 C 3.973641 7.608428 11.058020 5.101998 6.627937 25 C 6.977629 4.985255 6.169042 4.057948 2.083026 26 C 4.699344 8.692034 12.360453 6.455518 7.727473 27 C 4.960114 8.029092 10.981498 4.832881 6.760299 28 C 6.069808 9.960455 13.451354 7.375507 8.767225 29 C 6.275435 9.385624 12.190979 6.000418 7.924881 30 C 6.751811 10.277093 13.379021 7.184307 8.859852 31 C 8.175440 11.663956 14.630043 8.410143 10.109615 32 H 2.791834 2.402988 6.047846 3.294280 4.037422 33 H 3.250112 3.869022 7.398555 2.521120 2.072698 34 H 3.180979 2.292463 6.432269 3.337995 2.055081 35 H 4.379214 4.993508 6.931481 2.496352 5.172693 36 H 4.822949 3.996991 5.440118 3.071900 5.113216 37 H 3.908810 4.693911 7.047904 3.822058 5.900636 38 H 5.136301 4.527641 6.317091 0.971578 2.520606 39 H 6.388348 4.477896 4.487694 2.325495 3.902919 40 H 6.928406 2.574599 2.601858 5.816534 4.980624 41 H 8.294219 5.180873 2.587425 4.749119 5.421272 42 H 5.646097 2.967081 5.842511 4.860726 2.124471 43 H 2.444569 6.785599 11.052643 6.066254 6.574373 44 H 7.932437 5.979885 6.581453 4.657538 3.120478 45 H 4.431104 8.664125 12.603964 6.942975 7.931530 46 H 4.882443 7.410318 10.056504 3.923939 6.133560 47 H 6.770412 10.815441 14.444071 8.406145 9.655003 48 H 7.094786 9.861906 12.302526 6.169316 8.262897 6 7 8 9 10 6 N 0.000000 7 N 5.184391 0.000000 8 N 7.006186 2.252428 0.000000 9 N 7.585507 10.854476 12.937239 0.000000 10 C 3.196766 2.956975 4.400789 10.315127 0.000000 11 C 2.477391 4.453806 5.823918 10.000648 1.553920 12 C 3.553928 2.418860 3.593681 10.379667 1.543397 13 C 4.630219 3.287088 4.147063 11.736174 1.526371 14 C 2.979529 5.374652 6.881586 10.003997 2.538059 15 C 1.293832 4.921072 6.448698 8.841482 2.524843 16 C 5.498286 4.074226 4.237975 12.852516 2.558660 17 C 5.430870 3.614863 4.528181 12.092965 2.539440 18 C 1.375147 6.044670 7.792478 6.845608 4.382219 19 C 6.820974 4.963669 4.701164 14.137758 3.846536 20 C 6.765931 4.582413 4.965899 13.439137 3.828558 21 C 6.060101 2.197218 1.319437 12.415055 3.519539 22 C 2.308266 6.444898 7.889257 7.756889 4.737821 23 C 7.342243 5.152158 5.027058 14.379159 4.311112 24 C 2.445946 6.802144 8.711611 5.379324 5.490855 25 C 6.489451 1.320549 1.351569 11.998606 4.057552 26 C 3.731688 7.951994 9.769121 4.820246 6.768389 27 C 2.814969 6.669890 8.763853 4.822622 5.558778 28 C 4.861301 8.836687 10.742499 3.501494 7.865925 29 C 4.196095 7.698662 9.833936 3.503585 6.848602 30 C 5.051786 8.727490 10.776698 2.586532 7.905575 31 C 6.444746 9.873973 11.947907 1.159155 9.223278 32 H 3.318411 4.921192 5.907134 10.901389 2.133739 33 H 2.985746 2.712145 4.198050 9.402908 2.148450 34 H 3.949848 3.294604 3.911755 10.982024 2.193796 35 H 2.718797 5.308816 7.079719 9.189177 2.805570 36 H 4.010095 5.448751 6.768458 10.944754 2.747875 37 H 3.225052 6.382736 7.832265 10.058261 3.485085 38 H 3.773023 2.024604 4.126104 9.661770 1.926788 39 H 5.186646 3.566815 4.905387 11.372571 2.703401 40 H 7.562742 5.763715 5.178326 14.988800 4.705344 41 H 7.497762 5.193959 5.610053 13.831177 4.698599 42 H 6.362289 3.221417 2.146823 12.977185 3.912264 43 H 3.347241 7.273912 8.612718 7.729489 5.746110 44 H 7.221932 2.096436 2.142938 12.241697 4.891883 45 H 4.092400 8.317080 9.970041 5.620681 7.051862 46 H 2.430335 5.958607 8.112930 5.641334 4.786948 47 H 5.825666 9.765947 11.604329 3.480340 8.839161 48 H 4.823142 7.873834 10.074280 3.484222 7.182985 11 12 13 14 15 11 C 0.000000 12 C 2.538429 0.000000 13 C 2.515036 2.525048 0.000000 14 C 1.526036 3.888423 3.061101 0.000000 15 C 1.499717 2.868238 3.845097 2.480495 0.000000 16 C 3.169422 3.064101 1.389564 3.857124 4.479928 17 C 3.532272 3.652603 1.392092 3.569408 4.868054 18 C 3.658645 4.377659 5.854523 4.257442 2.213532 19 C 4.438146 4.369268 2.442874 4.868148 5.811502 20 C 4.706358 4.807469 2.431242 4.633207 6.121750 21 C 4.792507 2.524201 3.430308 5.995374 5.368441 22 C 3.902421 4.462682 6.132465 4.768221 2.429731 23 C 5.048331 5.069752 2.784765 5.167179 6.493390 24 C 4.915481 5.510346 6.982243 5.285708 3.572123 25 C 5.581874 3.462156 4.001741 6.490158 6.151976 26 C 6.145426 6.626774 8.271413 6.570692 4.715974 27 C 5.182513 5.790591 6.990104 5.292956 4.101858 28 C 7.329469 7.762113 9.367881 7.628170 5.958462 29 C 6.539927 7.059228 8.253756 6.554753 5.483567 30 C 7.503859 7.955957 9.365199 7.626026 6.284213 31 C 8.875242 9.282498 10.661053 8.923821 7.692956 32 H 1.090878 2.809427 2.625089 2.155660 2.109918 33 H 2.844802 1.088690 3.443215 4.158540 2.616617 34 H 2.714767 1.085744 2.893506 4.194699 3.000952 35 H 2.150346 4.149351 3.528129 1.086882 2.712023 36 H 2.164070 4.222768 2.686963 1.088772 3.431149 37 H 2.158397 4.687330 3.998661 1.088525 2.728509 38 H 3.215819 2.421655 2.686495 3.747831 3.732116 39 H 3.706558 3.898860 2.123256 3.543492 4.880036 40 H 5.157411 5.039519 3.415613 5.663729 6.461512 41 H 5.580452 5.721831 3.413911 5.319529 6.971026 42 H 4.941635 2.860260 3.751084 6.231010 5.505671 43 H 4.934560 5.319888 7.125694 5.813687 3.485923 44 H 6.436923 4.441727 4.784913 7.210851 7.007911 45 H 6.334628 6.780291 8.538399 6.894957 4.845077 46 H 4.522987 5.212747 6.146624 4.512192 3.689293 47 H 8.269174 8.652926 10.348888 8.608947 6.854173 48 H 6.998266 7.509596 8.502977 6.866335 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609482 6.740382 0.000000 19 C 1.380141 2.779848 7.964391 0.000000 20 C 2.748314 1.387891 8.077580 2.420130 0.000000 21 C 3.402220 4.188445 6.811785 4.132506 4.810827 22 C 6.622631 7.216202 1.368392 7.975533 8.487755 23 C 2.358199 2.380525 8.590341 1.383465 1.382244 24 C 7.874282 7.707615 1.466548 9.219144 9.076528 25 C 4.522272 4.151362 7.325859 5.119923 4.784048 26 C 9.083247 9.060684 2.503737 10.444410 10.427694 27 C 8.064132 7.477991 2.472177 9.355004 8.845348 28 C 10.270695 10.044787 3.768999 11.622406 11.422489 29 C 9.377957 8.637870 3.748474 10.650238 9.992447 30 C 10.408269 9.860948 4.259104 11.721398 11.230583 31 C 11.749448 11.073396 5.686460 13.046637 12.431119 32 H 2.760818 3.816947 4.306999 3.974932 4.781507 33 H 4.116698 4.454790 3.602454 5.440109 5.705746 34 H 2.947728 4.203392 4.621965 4.235532 5.205817 35 H 4.576349 3.790141 4.033837 5.595147 4.953748 36 H 3.408788 2.926056 5.315652 4.184062 3.783260 37 H 4.576541 4.561197 4.306014 5.529213 5.512100 38 H 3.955204 2.860591 4.879351 5.003836 4.168830 39 H 3.341527 1.079702 6.513793 3.859481 2.144234 40 H 2.146752 3.858636 8.628149 1.078836 3.401843 41 H 3.827762 2.159721 8.836373 3.390153 1.079580 42 H 3.338370 4.694733 7.039694 4.004224 5.209380 43 H 7.534219 8.247876 2.209274 8.878385 9.507501 44 H 5.391285 4.667081 8.066017 5.860535 5.182448 45 H 9.207995 9.454526 2.733926 10.574686 10.798337 46 H 7.300180 6.520098 2.654665 8.544039 7.873869 47 H 11.200694 11.071991 4.642849 12.562482 12.449445 48 H 9.714039 8.717958 4.613318 10.928725 10.035596 21 22 23 24 25 21 C 0.000000 22 C 6.780118 0.000000 23 C 4.763763 8.794370 0.000000 24 C 7.858189 2.533826 9.730166 0.000000 25 C 2.084631 7.647184 5.213023 8.084678 0.000000 26 C 8.895701 3.025002 11.030072 1.398391 9.195964 27 C 8.066032 3.762966 9.672798 1.398285 7.950462 28 C 9.966170 4.404188 12.122373 2.416914 10.061400 29 C 9.230759 4.943138 10.896710 2.417045 8.932870 30 C 10.122765 5.206366 12.067111 2.792794 9.945867 31 C 11.372025 6.610484 13.330342 4.220170 11.050785 32 H 4.770406 4.224607 4.818665 5.677302 5.910396 33 H 3.242546 3.771768 6.090678 4.619515 3.878424 34 H 2.644511 4.386046 5.191175 5.900055 4.125571 35 H 6.310429 4.835700 5.722505 4.811635 6.487977 36 H 5.977268 5.788441 4.312080 6.337268 6.423217 37 H 6.866091 4.695512 5.916394 5.335345 7.509513 38 H 3.744338 5.583952 5.055365 5.570192 3.224898 39 H 4.676453 7.180692 3.364805 7.310547 4.233847 40 H 4.580509 8.491038 2.155722 9.946748 5.813573 41 H 5.645356 9.351515 2.135856 9.737066 5.297897 42 H 1.077179 6.805471 4.890358 8.200888 3.141137 43 H 7.495843 1.076215 9.760845 2.939876 8.430393 44 H 3.125130 8.496512 5.740721 8.695960 1.076922 45 H 9.011434 2.729078 11.279741 2.155586 9.531886 46 H 7.465841 4.019535 8.764746 2.137951 7.245505 47 H 10.812149 5.065279 13.112439 3.397099 10.965728 48 H 9.583924 5.880746 11.042269 3.397311 9.067726 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781809 0.000000 29 C 2.781273 1.382109 2.419715 0.000000 30 C 2.405202 2.405342 1.398554 1.397402 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800976 6.111780 8.060188 7.485677 8.364496 33 H 5.684652 4.935821 6.782460 6.166378 6.994895 34 H 6.905693 6.393434 8.135118 7.703941 8.492310 35 H 6.155307 4.567275 7.079531 5.745971 6.908932 36 H 7.641649 6.262164 8.679876 7.488452 8.617483 37 H 6.510021 5.477959 7.585309 6.716401 7.679774 38 H 6.878423 5.241745 7.733334 6.315560 7.492510 39 H 8.692009 6.902660 9.568025 7.970170 9.251654 40 H 11.115092 10.188870 12.341802 11.511520 12.528660 41 H 11.112970 9.373981 12.033267 10.441312 11.732305 42 H 9.172716 8.566257 10.323538 9.787182 10.608039 43 H 2.918232 4.306191 4.251123 5.305739 5.287653 44 H 9.810044 8.420319 10.573005 9.292769 10.339592 45 H 1.080945 3.393225 2.126490 3.862145 3.379668 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862110 1.080322 3.397359 2.150284 48 H 3.861679 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761174 0.000000 33 H 8.310392 3.326629 0.000000 34 H 9.860017 2.569550 1.773748 0.000000 35 H 8.144495 3.051610 4.221809 4.677293 0.000000 36 H 9.885689 2.507717 4.711254 4.520812 1.771418 37 H 8.978010 2.481676 4.887657 4.824467 1.768631 38 H 8.661098 4.021567 2.530845 3.477144 3.441561 39 H 10.395782 4.260709 4.486809 4.652141 3.443782 40 H 13.880467 4.514212 6.118360 4.702370 6.481137 41 H 12.868363 5.748872 6.554734 6.208338 5.498383 42 H 11.904160 4.686797 3.636817 2.543240 6.701910 43 H 6.621749 5.159313 4.589511 5.146979 5.893661 44 H 11.355623 6.844794 4.764701 5.173443 7.097979 45 H 4.571688 6.838856 5.868009 6.893414 6.637264 46 H 4.588435 5.533690 4.471821 5.918458 3.687671 47 H 2.665328 8.940387 7.657956 8.959204 8.104036 48 H 2.666965 8.006619 6.669965 8.255160 5.947850 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923668 4.785409 0.000000 39 H 3.030776 4.588935 2.400734 0.000000 40 H 5.012727 6.203717 5.973799 4.938234 0.000000 41 H 4.425031 6.191362 4.726528 2.496964 4.284237 42 H 6.213066 6.990961 4.555221 5.339196 4.216690 43 H 6.831243 5.669365 6.558950 8.232597 9.327573 44 H 7.099283 8.264028 3.743433 4.593965 6.582522 45 H 7.975069 6.751366 7.385603 9.197421 11.158008 46 H 5.407608 4.834123 4.361567 5.890322 9.428238 47 H 9.673615 8.510768 8.750578 10.620953 13.245276 48 H 7.710664 7.101400 6.423411 7.945951 11.846191 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.390224 7.451958 0.000000 44 H 5.497808 4.153381 9.283166 0.000000 45 H 11.556151 9.167830 2.260235 10.223848 0.000000 46 H 8.356567 8.027116 4.769046 7.687954 4.279918 47 H 13.081594 11.124400 4.703257 11.485180 2.451355 48 H 10.378807 10.227672 6.322888 9.316554 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477647 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892385 0.0624087 0.0604970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2472675278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2074355998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3459 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2596 2149. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000003414 -0.000002107 2 9 0.000000206 -0.000003804 -0.000001362 3 9 0.000000398 -0.000000413 -0.000001577 4 8 -0.000000079 0.000001450 0.000000512 5 7 -0.000000800 -0.000002000 0.000002964 6 7 0.000000302 0.000000205 -0.000001299 7 7 -0.000000968 -0.000000230 0.000003926 8 7 -0.000001302 -0.000002586 0.000004879 9 7 -0.000000267 0.000005650 0.000001790 10 6 0.000000052 -0.000000383 -0.000000156 11 6 0.000000537 -0.000000709 -0.000002139 12 6 -0.000000407 -0.000002029 0.000001255 13 6 0.000000135 -0.000000413 -0.000000549 14 6 0.000000917 0.000001071 -0.000003450 15 6 0.000000378 -0.000001095 -0.000001781 16 6 0.000000183 -0.000002104 -0.000001133 17 6 0.000000125 0.000001336 -0.000000391 18 6 0.000000272 -0.000000538 -0.000001002 19 6 0.000000305 -0.000002155 -0.000001493 20 6 0.000000212 0.000001336 -0.000000699 21 6 -0.000001067 -0.000003200 0.000003431 22 6 0.000000272 -0.000002604 -0.000001412 23 6 0.000000302 -0.000000410 -0.000001223 24 6 0.000000158 0.000000732 -0.000000461 25 6 -0.000001433 -0.000000637 0.000005213 26 6 0.000000122 0.000000125 -0.000000384 27 6 0.000000106 0.000002680 0.000000027 28 6 -0.000000009 0.000001347 0.000000178 29 6 0.000000019 0.000003973 0.000000645 30 6 -0.000000070 0.000003300 0.000000714 31 6 -0.000000161 0.000004615 0.000001292 32 1 0.000000647 -0.000002039 -0.000002774 33 1 -0.000000488 -0.000001721 0.000001703 34 1 -0.000000280 -0.000003447 0.000000591 35 1 0.000000804 0.000002362 -0.000002807 36 1 0.000000987 0.000001355 -0.000003693 37 1 0.000001266 0.000000759 -0.000004828 38 1 -0.000000415 0.000001532 0.000001894 39 1 0.000000098 0.000002669 0.000000049 40 1 0.000000377 -0.000003512 -0.000001917 41 1 0.000000229 0.000002683 -0.000000541 42 1 -0.000000885 -0.000004682 0.000002781 43 1 0.000000221 -0.000003512 -0.000001378 44 1 -0.000001578 0.000000337 0.000006238 45 1 0.000000149 -0.000001406 -0.000000775 46 1 0.000000108 0.000003209 -0.000000018 47 1 -0.000000036 0.000000835 0.000000243 48 1 -0.000000057 0.000005482 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000021 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -2.41D-11 DEPred=-2.33D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.29720785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 0.00000 0.00000 0.00000 3.29751 R2 3.23478 0.00000 0.00000 -0.00000 -0.00000 3.23478 R3 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R4 2.52962 -0.00000 0.00000 0.00000 0.00000 2.52962 R5 2.65440 0.00000 0.00000 -0.00000 -0.00000 2.65440 R6 1.83602 0.00000 0.00000 -0.00000 -0.00000 1.83602 R7 2.55091 0.00000 0.00000 0.00000 0.00000 2.55091 R8 2.72923 0.00000 0.00000 0.00000 0.00000 2.72923 R9 2.53223 0.00000 0.00000 -0.00000 -0.00000 2.53223 R10 2.44499 0.00000 0.00000 -0.00000 -0.00000 2.44499 R11 2.59865 0.00000 0.00000 0.00000 0.00000 2.59865 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.49337 -0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 -0.00000 0.00000 0.00000 0.00000 2.55410 R15 2.19049 -0.00000 0.00000 -0.00000 -0.00000 2.19049 R16 2.93648 -0.00000 0.00000 0.00000 0.00000 2.93648 R17 2.91660 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R18 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R19 2.88379 0.00000 0.00000 -0.00000 -0.00000 2.88379 R20 2.83406 -0.00000 0.00000 -0.00000 -0.00000 2.83405 R21 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 -0.00000 0.00000 -0.00000 -0.00000 2.05176 R24 2.62590 0.00000 0.00000 -0.00000 -0.00000 2.62590 R25 2.63067 0.00000 0.00000 0.00000 0.00000 2.63067 R26 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R27 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R28 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R29 2.60809 -0.00000 0.00000 0.00000 0.00000 2.60809 R30 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R31 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 R32 2.58589 0.00000 0.00000 0.00000 0.00000 2.58589 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R35 2.03870 -0.00000 0.00000 -0.00000 -0.00000 2.03870 R36 2.61206 0.00000 0.00000 0.00000 0.00000 2.61206 R37 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R38 2.03557 -0.00000 0.00000 0.00000 0.00000 2.03557 R39 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 R40 2.64258 0.00000 0.00000 0.00000 0.00000 2.64258 R41 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R42 2.03509 -0.00000 0.00000 -0.00000 -0.00000 2.03509 R43 2.61019 -0.00000 0.00000 -0.00000 -0.00000 2.61019 R44 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R45 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R46 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R48 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R49 2.64071 -0.00000 0.00000 -0.00000 -0.00000 2.64071 R50 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 R51 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 A1 1.55883 0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 0.00000 0.00000 1.86655 A3 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09240 A4 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A5 2.26967 -0.00000 0.00000 -0.00000 -0.00000 2.26967 A6 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A7 1.78934 -0.00000 0.00000 -0.00000 -0.00000 1.78934 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87177 0.00000 0.00000 -0.00000 -0.00000 1.87177 A10 1.89736 0.00000 0.00000 -0.00000 -0.00000 1.89736 A11 1.93020 -0.00000 0.00000 0.00000 0.00000 1.93020 A12 1.92127 -0.00000 0.00000 0.00000 0.00000 1.92127 A13 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A14 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A15 1.93701 0.00000 0.00000 -0.00000 -0.00000 1.93701 A16 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A17 1.85425 -0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92205 0.00000 0.00000 0.00000 0.00000 1.92205 A19 1.91646 -0.00000 0.00000 -0.00000 -0.00000 1.91646 A20 1.88543 0.00000 0.00000 -0.00000 -0.00000 1.88543 A21 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A22 1.90280 0.00000 0.00000 -0.00000 -0.00000 1.90280 A23 1.88145 -0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 0.00000 0.00000 0.00000 0.00000 1.88810 A25 1.95359 -0.00000 0.00000 0.00000 0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A28 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A29 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 A30 1.91324 -0.00000 0.00000 0.00000 0.00000 1.91324 A31 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A32 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A33 1.90270 -0.00000 0.00000 -0.00000 -0.00000 1.90270 A34 1.89861 0.00000 0.00000 -0.00000 -0.00000 1.89861 A35 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A36 1.98655 -0.00000 0.00000 -0.00000 -0.00000 1.98655 A37 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A38 2.17802 -0.00000 0.00000 0.00000 0.00000 2.17802 A39 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A40 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 A41 2.16016 0.00000 0.00000 0.00000 0.00000 2.16016 A42 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A43 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 -0.00000 0.00000 -0.00000 -0.00000 1.99953 A46 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A47 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A48 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 A49 2.11426 -0.00000 0.00000 -0.00000 -0.00000 2.11425 A50 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A51 2.06801 -0.00000 0.00000 0.00000 0.00000 2.06801 A52 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A53 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A54 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A55 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A56 2.21522 -0.00000 0.00000 0.00000 0.00000 2.21522 A57 1.92456 -0.00000 0.00000 0.00000 0.00000 1.92456 A58 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A59 2.24998 -0.00000 0.00000 0.00000 0.00000 2.24998 A60 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 A61 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A62 2.13107 0.00000 0.00000 0.00000 0.00000 2.13107 A63 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 A64 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A65 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A66 2.00535 -0.00000 0.00000 0.00000 0.00000 2.00535 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15505 0.00000 0.00000 -0.00000 -0.00000 2.15505 A69 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A70 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A71 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A72 2.10762 -0.00000 0.00000 0.00000 0.00000 2.10762 A73 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A74 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A75 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A76 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10144 A77 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A78 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A79 2.10122 0.00000 0.00000 -0.00000 -0.00000 2.10122 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A82 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A83 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A84 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 A85 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 0.00000 0.00000 -0.00000 -0.00000 -3.12734 D3 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D5 -2.87250 0.00000 0.00000 0.00001 0.00001 -2.87249 D6 -0.79570 0.00000 0.00000 0.00001 0.00001 -0.79569 D7 1.32849 0.00000 0.00000 0.00001 0.00001 1.32850 D8 3.02552 -0.00000 0.00000 -0.00000 -0.00000 3.02552 D9 0.01563 -0.00000 0.00000 0.00000 0.00000 0.01563 D10 -1.01573 -0.00000 0.00000 -0.00001 -0.00001 -1.01574 D11 1.05764 -0.00000 0.00000 -0.00001 -0.00001 1.05763 D12 3.12706 -0.00000 0.00000 -0.00001 -0.00001 3.12705 D13 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 D14 -2.24632 -0.00000 0.00000 -0.00001 -0.00001 -2.24633 D15 -0.17690 -0.00000 0.00000 -0.00001 -0.00001 -0.17691 D16 -0.02216 0.00000 0.00000 0.00000 0.00000 -0.02215 D17 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D18 -3.01447 0.00000 0.00000 0.00000 0.00000 -3.01447 D19 0.13164 -0.00000 0.00000 0.00000 0.00000 0.13165 D20 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D21 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D22 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.13660 -0.00000 0.00000 -0.00000 -0.00000 -3.13660 D24 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D25 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D26 0.01787 -0.00000 0.00000 -0.00000 -0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D29 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D30 -0.90841 -0.00000 0.00000 -0.00001 -0.00001 -0.90842 D31 1.24179 -0.00000 0.00000 -0.00001 -0.00001 1.24178 D32 -2.99093 -0.00000 0.00000 -0.00001 -0.00001 -2.99094 D33 -2.96975 -0.00000 0.00000 -0.00001 -0.00001 -2.96976 D34 -0.81954 -0.00000 0.00000 -0.00001 -0.00001 -0.81955 D35 1.23092 -0.00000 0.00000 -0.00001 -0.00001 1.23091 D36 1.18634 -0.00000 0.00000 -0.00001 -0.00001 1.18634 D37 -2.94664 -0.00000 0.00000 -0.00001 -0.00001 -2.94664 D38 -0.89617 -0.00000 0.00000 -0.00001 -0.00001 -0.89618 D39 1.28857 0.00000 0.00000 -0.00000 -0.00000 1.28857 D40 -0.79371 -0.00000 0.00000 -0.00000 -0.00000 -0.79372 D41 -2.89692 -0.00000 0.00000 -0.00000 -0.00000 -2.89692 D42 -2.94913 0.00000 0.00000 -0.00000 -0.00000 -2.94913 D43 1.25177 0.00000 0.00000 -0.00000 -0.00000 1.25177 D44 -0.85143 -0.00000 0.00000 -0.00000 -0.00000 -0.85144 D45 -0.83467 0.00000 0.00000 -0.00000 -0.00000 -0.83467 D46 -2.91695 -0.00000 0.00000 -0.00000 -0.00000 -2.91696 D47 1.26303 -0.00000 0.00000 -0.00000 -0.00000 1.26302 D48 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03396 D49 0.10963 -0.00000 0.00000 -0.00001 -0.00001 0.10963 D50 1.19063 -0.00000 0.00000 -0.00000 -0.00000 1.19063 D51 -1.94897 -0.00000 0.00000 -0.00001 -0.00001 -1.94897 D52 -0.93015 0.00000 0.00000 -0.00001 -0.00001 -0.93016 D53 2.21343 -0.00000 0.00000 -0.00001 -0.00001 2.21343 D54 1.12837 -0.00000 0.00000 -0.00000 -0.00000 1.12837 D55 -0.97010 -0.00000 0.00000 -0.00000 -0.00000 -0.97010 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.03594 0.00000 0.00000 -0.00000 -0.00000 -1.03595 D58 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D59 1.05270 0.00000 0.00000 -0.00000 -0.00000 1.05270 D60 -3.10999 -0.00000 0.00000 -0.00000 -0.00000 -3.10999 D61 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D62 -1.02135 -0.00000 0.00000 -0.00000 -0.00000 -1.02135 D63 1.85361 -0.00000 0.00000 -0.00002 -0.00002 1.85360 D64 -1.27816 -0.00000 0.00000 -0.00002 -0.00002 -1.27818 D65 -2.27087 -0.00000 0.00000 -0.00002 -0.00002 -2.27089 D66 0.88054 -0.00000 0.00000 -0.00002 -0.00002 0.88052 D67 -0.17794 -0.00000 0.00000 -0.00002 -0.00002 -0.17795 D68 2.97347 -0.00000 0.00000 -0.00002 -0.00002 2.97346 D69 0.00665 -0.00000 0.00000 0.00000 0.00000 0.00665 D70 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D71 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D72 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D73 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D74 0.00617 -0.00000 0.00000 0.00000 0.00000 0.00617 D75 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D76 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D79 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D80 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D85 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D87 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D88 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D89 -3.03714 -0.00000 0.00000 -0.00003 -0.00003 -3.03717 D90 0.10465 -0.00000 0.00000 -0.00003 -0.00003 0.10462 D91 0.11002 -0.00000 0.00000 -0.00003 -0.00003 0.10998 D92 -3.03138 -0.00000 0.00000 -0.00003 -0.00003 -3.03141 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D95 -0.00345 0.00000 0.00000 -0.00000 -0.00000 -0.00345 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D99 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D100 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D101 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D102 0.01226 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D104 -3.12953 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D105 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D106 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D107 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D108 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D109 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D110 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D111 3.13107 -0.00000 0.00000 0.00000 0.00000 3.13108 D112 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D113 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D114 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D115 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D120 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D121 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D122 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D123 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.004514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589724 2.604819 2 9 0 -3.553214 -0.922589 1.742783 3 9 0 -6.929468 -0.949145 -1.488820 4 8 0 -0.781924 0.296179 -1.225487 5 7 0 -2.162968 1.985911 0.796601 6 7 0 1.557651 -1.052115 0.242965 7 7 0 -1.952313 2.722405 -0.314882 8 7 0 -3.770016 3.465083 0.788665 9 7 0 8.637564 0.813688 -1.740349 10 6 0 -1.499930 -0.193389 -0.121938 11 6 0 -0.867508 -1.557388 0.270766 12 6 0 -1.362014 0.809635 1.042964 13 6 0 -2.968106 -0.399163 -0.485151 14 6 0 -0.773077 -2.484141 -0.937952 15 6 0 0.486264 -1.378407 0.890781 16 6 0 -3.928670 -0.756612 0.453165 17 6 0 -3.409642 -0.235973 -1.795241 18 6 0 2.649081 -0.943731 1.072460 19 6 0 -5.261913 -0.947338 0.151708 20 6 0 -4.738701 -0.418093 -2.151155 21 6 0 -3.256417 2.432408 1.429533 22 6 0 2.388546 -1.197889 2.391559 23 6 0 -5.642525 -0.770703 -1.166590 24 6 0 3.943394 -0.573155 0.490920 25 6 0 -2.940968 3.596735 -0.270620 26 6 0 5.117474 -0.564208 1.250493 27 6 0 4.009613 -0.218098 -0.859914 28 6 0 6.324769 -0.207221 0.682290 29 6 0 5.212691 0.139690 -1.438548 30 6 0 6.379301 0.147861 -0.669337 31 6 0 7.625302 0.515421 -1.260763 32 1 0 -1.527376 -1.994834 1.021252 33 1 0 -0.315933 1.101868 1.117538 34 1 0 -1.683434 0.381063 1.987344 35 1 0 -0.090132 -2.060874 -1.669899 36 1 0 -1.751063 -2.613704 -1.398584 37 1 0 -0.399890 -3.460442 -0.633889 38 1 0 -1.005497 1.237553 -1.313767 39 1 0 -2.679806 0.034327 -2.543594 40 1 0 -5.973246 -1.219435 0.915812 41 1 0 -5.075233 -0.290676 -3.168998 42 1 0 -3.627210 1.983666 2.335876 43 1 0 3.062513 -1.175384 3.230308 44 1 0 -3.059320 4.354100 -1.027028 45 1 0 5.093028 -0.845631 2.293876 46 1 0 3.100958 -0.226690 -1.443272 47 1 0 7.228196 -0.204228 1.274663 48 1 0 5.256839 0.414203 -2.482582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945545 3.359675 6.046257 2.975117 0.000000 6 N 2.557851 5.327961 8.662613 3.073737 4.835196 7 N 5.860524 4.481388 6.295274 2.843516 1.349886 8 N 7.010921 4.495443 5.886806 4.798693 2.184174 9 N 9.332349 12.796951 15.668546 9.447733 11.156241 10 C 3.792626 2.867907 5.649728 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549320 2.879533 6.363944 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953265 4.165807 6.368738 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981800 4.283216 16 C 5.204053 1.353378 3.579548 3.718635 3.279799 17 C 6.195072 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238449 9.915079 4.311582 5.640454 19 C 6.511874 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593790 21 C 5.787716 3.382635 5.782992 4.211380 1.339997 22 C 1.711771 5.983411 10.096761 5.036580 5.778992 23 C 7.455131 3.585072 1.338618 4.976660 4.853901 24 C 3.973641 7.608443 11.058023 5.102002 6.627965 25 C 6.977612 4.985270 6.169049 4.057944 2.083026 26 C 4.699344 8.692044 12.360454 6.455513 7.727481 27 C 4.960116 8.029115 10.981505 4.832903 6.760359 28 C 6.069808 9.960469 13.451355 7.375507 8.767244 29 C 6.275436 9.385649 12.190985 6.000441 7.924946 30 C 6.751812 10.277113 13.379025 7.184320 8.859897 31 C 8.175441 11.663978 14.630048 8.410158 10.109665 32 H 2.791835 2.402985 6.047853 3.294280 4.037422 33 H 3.250089 3.869024 7.398554 2.521121 2.072697 34 H 3.180973 2.292465 6.432266 3.337996 2.055081 35 H 4.379220 4.993499 6.931468 2.496353 5.172692 36 H 4.822954 3.996975 5.440109 3.071907 5.113215 37 H 3.908823 4.693902 7.047900 3.822059 5.900636 38 H 5.136280 4.527646 6.317098 0.971578 2.520602 39 H 6.388344 4.477896 4.487694 2.325495 3.902910 40 H 6.928411 2.574598 2.601859 5.816535 4.980630 41 H 8.294220 5.180873 2.587424 4.749119 5.421265 42 H 5.646098 2.967078 5.842481 4.860718 2.124471 43 H 2.444568 6.785609 11.052648 6.066243 6.574372 44 H 7.932418 5.979902 6.581467 4.657536 3.120478 45 H 4.431104 8.664129 12.603964 6.942961 7.931516 46 H 4.882445 7.410346 10.056513 3.923977 6.133641 47 H 6.770411 10.815451 14.444071 8.406140 9.655010 48 H 7.094787 9.861935 12.302535 6.169350 8.262980 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585508 10.854522 12.937305 0.000000 10 C 3.196774 2.956980 4.400784 10.315146 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553920 12 C 3.553948 2.418860 3.593681 10.379711 1.543397 13 C 4.630223 3.287098 4.147055 11.736188 1.526371 14 C 2.979523 5.374656 6.881578 10.003983 2.538059 15 C 1.293832 4.921071 6.448701 8.841483 2.524843 16 C 5.498292 4.074240 4.237976 12.852532 2.558660 17 C 5.430872 3.614868 4.528162 12.092972 2.539441 18 C 1.375147 6.044675 7.792495 6.845608 4.382224 19 C 6.820979 4.963685 4.701163 14.137770 3.846536 20 C 6.765932 4.582421 4.965879 13.439141 3.828558 21 C 6.060123 2.197218 1.319437 12.415119 3.519533 22 C 2.308266 6.444887 7.889262 7.756890 4.737819 23 C 7.342245 5.152171 5.027046 14.379166 4.311112 24 C 2.445947 6.802161 8.711643 5.379324 5.490864 25 C 6.489464 1.320549 1.351569 11.998661 4.057553 26 C 3.731690 7.951988 9.769133 4.820246 6.768391 27 C 2.814968 6.669946 8.763918 4.822622 5.558802 28 C 4.861303 8.836693 10.742524 3.501494 7.865931 29 C 4.196094 7.698722 9.834010 3.503585 6.848626 30 C 5.051787 8.727526 10.776751 2.586531 7.905592 31 C 6.444747 9.874015 11.947968 1.159155 9.223296 32 H 3.318409 4.921196 5.907134 10.901388 2.133739 33 H 2.985772 2.712141 4.198051 9.402961 2.148451 34 H 3.949872 3.294604 3.911756 10.982071 2.193796 35 H 2.718793 5.308818 7.079710 9.189165 2.805569 36 H 4.010091 5.448759 6.768448 10.944742 2.747876 37 H 3.225039 6.382740 7.832260 10.058232 3.485085 38 H 3.773025 2.024603 4.126097 9.661793 1.926789 39 H 5.186647 3.566815 4.905364 11.372575 2.703402 40 H 7.562746 5.763732 5.178330 14.988815 4.705344 41 H 7.497762 5.193964 5.610028 13.831177 4.698599 42 H 6.362313 3.221417 2.146823 12.977255 3.912255 43 H 3.347241 7.273899 8.612724 7.729491 5.746107 44 H 7.221943 2.096436 2.142937 12.241749 4.891885 45 H 4.092403 8.317050 9.970028 5.620680 7.051855 46 H 2.430334 5.958689 8.113015 5.641334 4.786983 47 H 5.825667 9.765940 11.604340 3.480340 8.839162 48 H 4.823141 7.873919 10.074375 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377675 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442875 4.868138 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792505 2.524201 3.430296 5.995366 5.368447 22 C 3.902421 4.462685 6.132466 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510373 6.982250 5.285701 3.572124 25 C 5.581874 3.462156 4.001745 6.490157 6.151976 26 C 6.145428 6.626785 8.271415 6.570695 4.715975 27 C 5.182513 5.790643 6.990121 5.292935 4.101858 28 C 7.329471 7.762133 9.367885 7.628169 5.958463 29 C 6.539927 7.059282 8.253773 6.554731 5.483567 30 C 7.503859 7.955996 9.365211 7.626015 6.284214 31 C 8.875243 9.282541 10.661066 8.923808 7.692957 32 H 1.090878 2.809425 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714770 1.085744 2.893504 4.194700 3.000963 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421652 2.686500 3.747834 3.732108 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663717 6.461515 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751065 6.230998 5.505680 43 H 4.934560 5.319888 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784920 7.210851 7.007909 45 H 6.334631 6.780284 8.538395 6.894970 4.845079 46 H 4.522986 5.212816 6.146648 4.512159 3.689293 47 H 8.269176 8.652936 10.348890 8.608951 6.854175 48 H 6.998265 7.509663 8.503000 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188425 6.811807 4.132498 4.810806 22 C 6.622636 7.216201 1.368392 7.975539 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707617 1.466548 9.219151 9.076529 25 C 4.522283 4.151358 7.325868 5.119936 4.784046 26 C 9.083253 9.060682 2.503737 10.444415 10.427692 27 C 8.064150 7.478001 2.472177 9.355018 8.845355 28 C 10.270702 10.044787 3.769000 11.622413 11.422488 29 C 9.377975 8.637881 3.748474 10.650252 9.992454 30 C 10.408283 9.860953 4.259105 11.721410 11.230586 31 C 11.749463 11.073403 5.686460 13.046649 12.431123 32 H 2.760820 3.816956 4.306999 3.974936 4.781515 33 H 4.116699 4.454788 3.602473 5.440110 5.705744 34 H 2.947727 4.203389 4.621989 4.235531 5.205812 35 H 4.576338 3.790135 4.033836 5.595134 4.953739 36 H 3.408774 2.926060 5.315650 4.184047 3.783260 37 H 4.576534 4.561199 4.306006 5.529206 5.512101 38 H 3.955210 2.860597 4.879346 5.003843 4.168837 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338353 4.694706 7.039723 4.004202 5.209348 43 H 7.534224 8.247874 2.209275 8.878392 9.507501 44 H 5.391300 4.667081 8.066021 5.860553 5.182452 45 H 9.207995 9.454520 2.733927 10.574688 10.798332 46 H 7.300203 6.520114 2.654666 8.544057 7.873880 47 H 11.200699 11.071988 4.642849 12.562486 12.449442 48 H 9.714061 8.717973 4.613319 10.928743 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780129 0.000000 23 C 4.763747 8.794373 0.000000 24 C 7.858224 2.533826 9.730170 0.000000 25 C 2.084630 7.647178 5.213030 8.084699 0.000000 26 C 8.895719 3.025001 11.030073 1.398391 9.195962 27 C 8.066098 3.762968 9.672806 1.398285 7.950521 28 C 9.966199 4.404188 12.122375 2.416914 10.061411 29 C 9.230830 4.943140 10.896719 2.417045 8.932937 30 C 10.122819 5.206367 12.067117 2.792795 9.945910 31 C 11.372086 6.610485 13.330349 4.220170 11.050834 32 H 4.770403 4.224607 4.818672 5.677302 5.910399 33 H 3.242549 3.771765 6.090677 4.619547 3.878422 34 H 2.644512 4.386058 5.191172 5.900086 4.125571 35 H 6.310422 4.835704 5.722493 4.811630 6.487972 36 H 5.977256 5.788443 4.312071 6.337263 6.423218 37 H 6.866085 4.695514 5.916391 5.335329 7.509512 38 H 3.744331 5.583936 5.055372 5.570195 3.224894 39 H 4.676431 7.180688 3.364805 7.310546 4.233836 40 H 4.580506 8.491046 2.155722 9.946757 5.813590 41 H 5.645331 9.351514 2.135856 9.737065 5.297891 42 H 1.077179 6.805491 4.890328 8.200930 3.141137 43 H 7.495854 1.076215 9.760849 2.939877 8.430385 44 H 3.125130 8.496502 5.740734 8.695976 1.076922 45 H 9.011429 2.729075 11.279740 2.155586 9.531859 46 H 7.465924 4.019538 8.764759 2.137951 7.245589 47 H 10.812166 5.065278 13.112439 3.397100 10.965725 48 H 9.584013 5.880748 11.042281 3.397311 9.067818 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060188 7.485674 8.364495 33 H 5.684663 4.935886 6.782483 6.166445 6.994942 34 H 6.905711 6.393486 8.135144 7.703995 8.492352 35 H 6.155312 4.567254 7.079532 5.745951 6.908922 36 H 7.641652 6.262146 8.679876 7.488434 8.617474 37 H 6.510021 5.477919 7.585302 6.716360 7.679749 38 H 6.878412 5.241777 7.733331 6.315595 7.492527 39 H 8.692003 6.902668 9.568022 7.970178 9.251657 40 H 11.115099 10.188884 12.341810 11.511535 12.528672 41 H 11.112966 9.373984 12.033263 10.441315 11.732305 42 H 9.172744 8.566324 10.323576 9.787256 10.608098 43 H 2.918230 4.306194 4.251122 5.305742 5.287654 44 H 9.810036 8.420376 10.573010 9.292834 10.339630 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310442 3.326625 0.000000 34 H 9.860062 2.569548 1.773748 0.000000 35 H 8.144484 3.051610 4.221816 4.677296 0.000000 36 H 9.885678 2.507716 4.711257 4.520809 1.771418 37 H 8.977982 2.481677 4.887659 4.824470 1.768631 38 H 8.661118 4.021567 2.530841 3.477141 3.441562 39 H 10.395785 4.260718 4.486806 4.652138 3.443780 40 H 13.880480 4.514214 6.118361 4.702368 6.481123 41 H 12.868362 5.748881 6.554732 6.208333 5.498375 42 H 11.904226 4.686791 3.636822 2.543241 6.701900 43 H 6.621751 5.159313 4.589506 5.146990 5.893665 44 H 11.355669 6.844798 4.764698 5.173443 7.097975 45 H 4.571688 6.838859 5.867996 6.893416 6.637279 46 H 4.588434 5.533687 4.471908 5.918522 3.687635 47 H 2.665328 8.940388 7.657967 8.959221 8.104043 48 H 2.666965 8.006615 6.670047 8.255224 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030789 4.588943 2.400737 0.000000 40 H 5.012709 6.203707 5.973806 4.938234 0.000000 41 H 4.425035 6.191367 4.726534 2.496964 4.284237 42 H 6.213046 6.990952 4.555212 5.339169 4.216672 43 H 6.831245 5.669369 6.558932 8.232592 9.327582 44 H 7.099288 8.264029 3.743430 4.593957 6.582544 45 H 7.975081 6.751384 7.385577 9.197412 11.158011 46 H 5.407581 4.834065 4.361622 5.890337 9.428256 47 H 9.673619 8.510770 8.750566 10.620946 13.245282 48 H 7.710639 7.101346 6.423463 7.945965 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129685 0.000000 43 H 10.390223 7.451980 0.000000 44 H 5.497808 4.153381 9.283153 0.000000 45 H 11.556145 9.167837 2.260228 10.223814 0.000000 46 H 8.356574 8.027197 4.769051 7.688037 4.279919 47 H 13.081589 11.124428 4.703255 11.485169 2.451354 48 H 10.378812 10.227760 6.322891 9.316647 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2464147379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2065828101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61454.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2405 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2028 85. Error on total polarization charges = 0.00629 SCF Done: E(RPW6B95D3) = -1797.55107185 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000003530 -0.000002004 2 9 0.000000210 -0.000003801 -0.000001406 3 9 0.000000492 -0.000000407 -0.000001504 4 8 -0.000000021 0.000001467 0.000000539 5 7 -0.000000671 -0.000001832 0.000002842 6 7 0.000000592 0.000000275 -0.000001182 7 7 -0.000001075 -0.000000281 0.000003975 8 7 -0.000001157 -0.000002401 0.000005053 9 7 -0.000000236 0.000005695 0.000001769 10 6 0.000000015 -0.000000369 -0.000000375 11 6 0.000000453 -0.000000686 -0.000002114 12 6 -0.000000407 -0.000001882 0.000001309 13 6 0.000000156 -0.000000349 -0.000000697 14 6 0.000000930 0.000001007 -0.000003507 15 6 0.000000556 -0.000001109 -0.000001766 16 6 0.000000183 -0.000002150 -0.000000950 17 6 0.000000127 0.000001280 -0.000000376 18 6 -0.000000008 -0.000000615 -0.000001271 19 6 0.000000451 -0.000002139 -0.000001342 20 6 0.000000289 0.000001336 -0.000000634 21 6 -0.000001186 -0.000003392 0.000003523 22 6 0.000000424 -0.000002489 -0.000001547 23 6 0.000000101 -0.000000370 -0.000001580 24 6 0.000000167 0.000000746 -0.000000366 25 6 -0.000001465 -0.000000793 0.000005031 26 6 -0.000000036 0.000000031 -0.000000400 27 6 0.000000040 0.000002720 0.000000069 28 6 -0.000000008 0.000001263 0.000000472 29 6 -0.000000289 0.000003969 0.000000544 30 6 -0.000000138 0.000003302 0.000000682 31 6 0.000000106 0.000004661 0.000001201 32 1 0.000000572 -0.000002026 -0.000002764 33 1 -0.000000494 -0.000001724 0.000001727 34 1 -0.000000308 -0.000003547 0.000000642 35 1 0.000000817 0.000002379 -0.000002799 36 1 0.000001011 0.000001375 -0.000003651 37 1 0.000001269 0.000000775 -0.000004811 38 1 -0.000000465 0.000001484 0.000001857 39 1 0.000000073 0.000002643 0.000000111 40 1 0.000000290 -0.000003509 -0.000001903 41 1 0.000000236 0.000002664 -0.000000513 42 1 -0.000000879 -0.000004648 0.000002809 43 1 0.000000217 -0.000003501 -0.000001350 44 1 -0.000001557 0.000000345 0.000006214 45 1 0.000000160 -0.000001432 -0.000000834 46 1 0.000000174 0.000003216 0.000000039 47 1 0.000000037 0.000000828 0.000000236 48 1 -0.000000024 0.000005523 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000058 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.82D-12 DEPred=-1.00D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00276 0.00325 0.00382 0.00633 Eigenvalues --- 0.00765 0.01021 0.01393 0.01463 0.01591 Eigenvalues --- 0.01860 0.01920 0.01939 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02222 0.02231 Eigenvalues --- 0.02243 0.02251 0.02255 0.02280 0.02298 Eigenvalues --- 0.02307 0.02316 0.02325 0.02333 0.02488 Eigenvalues --- 0.02519 0.02603 0.02765 0.03190 0.04156 Eigenvalues --- 0.04927 0.05199 0.05540 0.05593 0.05684 Eigenvalues --- 0.05797 0.06059 0.06339 0.06751 0.06854 Eigenvalues --- 0.07963 0.08282 0.08606 0.09290 0.12923 Eigenvalues --- 0.14776 0.15420 0.15766 0.15988 0.15997 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16031 Eigenvalues --- 0.16067 0.16152 0.16226 0.16969 0.17272 Eigenvalues --- 0.18869 0.19095 0.21025 0.22127 0.22438 Eigenvalues --- 0.22542 0.22827 0.23565 0.23978 0.24369 Eigenvalues --- 0.24748 0.24940 0.24994 0.25094 0.25198 Eigenvalues --- 0.25415 0.25666 0.25996 0.26415 0.27823 Eigenvalues --- 0.28933 0.29671 0.30671 0.31739 0.32875 Eigenvalues --- 0.32991 0.34012 0.34215 0.34506 0.34969 Eigenvalues --- 0.35006 0.35046 0.35312 0.35703 0.35887 Eigenvalues --- 0.35942 0.35976 0.36050 0.36147 0.36160 Eigenvalues --- 0.36206 0.36295 0.36540 0.36637 0.36708 Eigenvalues --- 0.38114 0.40224 0.41926 0.42833 0.42983 Eigenvalues --- 0.44004 0.44793 0.45226 0.46048 0.46560 Eigenvalues --- 0.47240 0.47659 0.48009 0.48323 0.48375 Eigenvalues --- 0.48929 0.49117 0.50439 0.52142 0.53206 Eigenvalues --- 0.54109 0.54258 0.55847 0.57071 0.61725 Eigenvalues --- 0.66029 0.66739 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.75207570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01442498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 0.00000 0.00000 -0.00000 -0.00000 3.29751 R2 3.23478 0.00000 0.00000 0.00000 0.00000 3.23478 R3 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R4 2.52962 -0.00000 0.00000 -0.00000 -0.00000 2.52962 R5 2.65440 0.00000 0.00000 0.00000 0.00000 2.65440 R6 1.83602 -0.00000 0.00000 0.00000 0.00000 1.83602 R7 2.55091 -0.00000 0.00000 -0.00000 -0.00000 2.55091 R8 2.72923 -0.00000 0.00000 -0.00000 -0.00000 2.72923 R9 2.53223 0.00000 0.00000 0.00000 0.00000 2.53223 R10 2.44499 0.00000 0.00000 0.00000 0.00000 2.44499 R11 2.59865 -0.00000 0.00000 -0.00000 -0.00000 2.59865 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.49337 0.00000 0.00000 -0.00000 -0.00000 2.49337 R14 2.55410 0.00000 0.00000 -0.00000 -0.00000 2.55409 R15 2.19049 0.00000 0.00000 0.00000 0.00000 2.19049 R16 2.93648 -0.00000 0.00000 -0.00000 -0.00000 2.93648 R17 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R18 2.88442 -0.00000 0.00000 -0.00000 -0.00000 2.88442 R19 2.88379 0.00000 0.00000 0.00000 0.00000 2.88379 R20 2.83405 0.00000 0.00000 0.00000 0.00000 2.83406 R21 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R22 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R23 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R24 2.62590 0.00000 0.00000 0.00000 0.00000 2.62590 R25 2.63067 -0.00000 0.00000 -0.00000 -0.00000 2.63067 R26 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R27 2.05748 -0.00000 0.00000 -0.00000 -0.00000 2.05748 R28 2.05701 -0.00000 0.00000 -0.00000 -0.00000 2.05701 R29 2.60809 0.00000 0.00000 -0.00000 -0.00000 2.60809 R30 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R31 2.04034 -0.00000 0.00000 -0.00000 -0.00000 2.04034 R32 2.58589 -0.00000 0.00000 -0.00000 -0.00000 2.58589 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R35 2.03870 0.00000 0.00000 0.00000 0.00000 2.03870 R36 2.61206 -0.00000 0.00000 -0.00000 -0.00000 2.61206 R37 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R38 2.03557 -0.00000 0.00000 -0.00000 -0.00000 2.03557 R39 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 R40 2.64258 -0.00000 0.00000 -0.00000 -0.00000 2.64258 R41 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R42 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 R43 2.61019 0.00000 0.00000 0.00000 0.00000 2.61019 R44 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R45 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R46 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R47 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R48 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R49 2.64071 0.00000 0.00000 0.00000 0.00000 2.64071 R50 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 R51 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 A1 1.55883 -0.00000 0.00000 -0.00000 -0.00000 1.55883 A2 1.86655 -0.00000 0.00000 -0.00000 -0.00000 1.86655 A3 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09241 A4 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A5 2.26967 0.00000 0.00000 0.00000 0.00000 2.26967 A6 1.95528 -0.00000 0.00000 -0.00000 -0.00000 1.95528 A7 1.78934 0.00000 0.00000 0.00000 0.00000 1.78934 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87177 -0.00000 0.00000 0.00000 0.00000 1.87177 A10 1.89736 -0.00000 0.00000 0.00000 0.00000 1.89736 A11 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A12 1.92127 0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A14 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A15 1.93701 -0.00000 0.00000 0.00000 0.00000 1.93701 A16 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A17 1.85425 0.00000 0.00000 -0.00000 -0.00000 1.85425 A18 1.92205 -0.00000 0.00000 -0.00000 -0.00000 1.92205 A19 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646 A20 1.88543 -0.00000 0.00000 0.00000 0.00000 1.88543 A21 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A22 1.90280 -0.00000 0.00000 0.00000 0.00000 1.90281 A23 1.88145 0.00000 0.00000 0.00000 0.00000 1.88145 A24 1.88810 -0.00000 0.00000 -0.00000 -0.00000 1.88810 A25 1.95359 0.00000 0.00000 -0.00000 -0.00000 1.95359 A26 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A27 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A28 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A29 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 A30 1.91324 -0.00000 0.00000 -0.00000 -0.00000 1.91324 A31 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A32 1.92266 -0.00000 0.00000 -0.00000 -0.00000 1.92266 A33 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A34 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A35 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A36 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A37 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A38 2.17802 0.00000 0.00000 -0.00000 -0.00000 2.17802 A39 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A40 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A41 2.16016 -0.00000 0.00000 -0.00000 -0.00000 2.16016 A42 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A43 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 A44 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A45 1.99953 0.00000 0.00000 0.00000 0.00000 1.99954 A46 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A47 2.21083 -0.00000 0.00000 -0.00000 -0.00000 2.21083 A48 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 A49 2.11425 0.00000 0.00000 0.00000 0.00000 2.11426 A50 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A51 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 A52 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A53 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A54 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A55 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A56 2.21522 0.00000 0.00000 -0.00000 -0.00000 2.21522 A57 1.92456 0.00000 0.00000 -0.00000 -0.00000 1.92456 A58 2.10865 -0.00000 0.00000 0.00000 0.00000 2.10865 A59 2.24998 0.00000 0.00000 -0.00000 -0.00000 2.24998 A60 2.06787 -0.00000 0.00000 -0.00000 -0.00000 2.06787 A61 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A62 2.13107 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12612 -0.00000 0.00000 -0.00000 -0.00000 2.12612 A64 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A65 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A66 2.00535 -0.00000 0.00000 -0.00000 -0.00000 2.00535 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15505 0.00000 0.00000 0.00000 0.00000 2.15505 A69 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A70 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A71 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A72 2.10762 0.00000 0.00000 -0.00000 -0.00000 2.10762 A73 2.07148 -0.00000 0.00000 -0.00000 -0.00000 2.07148 A74 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A75 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A76 2.10144 0.00000 0.00000 0.00000 0.00000 2.10144 A77 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A78 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A79 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A82 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A83 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A84 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 A85 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D2 -3.12734 -0.00000 0.00000 0.00000 0.00000 -3.12734 D3 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D4 3.13520 -0.00000 0.00000 -0.00001 -0.00001 3.13520 D5 -2.87249 -0.00000 0.00000 -0.00002 -0.00002 -2.87251 D6 -0.79569 -0.00000 0.00000 -0.00002 -0.00002 -0.79570 D7 1.32850 0.00000 0.00000 -0.00002 -0.00002 1.32849 D8 3.02552 -0.00000 0.00000 0.00000 0.00000 3.02552 D9 0.01563 0.00000 0.00000 -0.00000 -0.00000 0.01563 D10 -1.01574 0.00000 0.00000 0.00002 0.00002 -1.01572 D11 1.05763 0.00000 0.00000 0.00002 0.00002 1.05765 D12 3.12705 0.00000 0.00000 0.00002 0.00002 3.12707 D13 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 D14 -2.24633 0.00000 0.00000 0.00002 0.00002 -2.24631 D15 -0.17691 0.00000 0.00000 0.00002 0.00002 -0.17689 D16 -0.02215 -0.00000 0.00000 -0.00000 -0.00000 -0.02216 D17 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D18 -3.01447 -0.00000 0.00000 -0.00001 -0.00001 -3.01447 D19 0.13165 0.00000 0.00000 -0.00000 -0.00000 0.13164 D20 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D21 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D22 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D23 -3.13660 0.00000 0.00000 0.00001 0.00001 -3.13660 D24 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D25 3.13142 -0.00000 0.00000 -0.00000 -0.00000 3.13142 D26 0.01787 0.00000 0.00000 0.00000 0.00000 0.01787 D27 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D28 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D29 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D30 -0.90842 0.00000 0.00000 0.00001 0.00001 -0.90841 D31 1.24178 0.00000 0.00000 0.00001 0.00001 1.24180 D32 -2.99094 0.00000 0.00000 0.00001 0.00001 -2.99092 D33 -2.96976 0.00000 0.00000 0.00001 0.00001 -2.96974 D34 -0.81955 0.00000 0.00000 0.00001 0.00001 -0.81954 D35 1.23091 0.00000 0.00000 0.00001 0.00001 1.23093 D36 1.18634 0.00000 0.00000 0.00001 0.00001 1.18635 D37 -2.94664 0.00000 0.00000 0.00001 0.00001 -2.94663 D38 -0.89618 0.00000 0.00000 0.00001 0.00001 -0.89617 D39 1.28857 0.00000 0.00000 0.00001 0.00001 1.28857 D40 -0.79372 0.00000 0.00000 0.00000 0.00000 -0.79371 D41 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89691 D42 -2.94913 -0.00000 0.00000 0.00001 0.00001 -2.94913 D43 1.25177 -0.00000 0.00000 0.00000 0.00000 1.25177 D44 -0.85144 0.00000 0.00000 0.00001 0.00001 -0.85143 D45 -0.83467 -0.00000 0.00000 0.00000 0.00000 -0.83467 D46 -2.91696 -0.00000 0.00000 0.00000 0.00000 -2.91695 D47 1.26302 0.00000 0.00000 0.00000 0.00000 1.26303 D48 -3.03396 0.00000 0.00000 0.00001 0.00001 -3.03395 D49 0.10963 0.00000 0.00000 0.00001 0.00001 0.10964 D50 1.19063 0.00000 0.00000 0.00001 0.00001 1.19063 D51 -1.94897 0.00000 0.00000 0.00001 0.00001 -1.94896 D52 -0.93016 0.00000 0.00000 0.00001 0.00001 -0.93015 D53 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 D54 1.12837 0.00000 0.00000 0.00000 0.00000 1.12837 D55 -0.97010 0.00000 0.00000 0.00000 0.00000 -0.97009 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.03595 -0.00000 0.00000 0.00000 0.00000 -1.03594 D58 -3.13441 -0.00000 0.00000 0.00000 0.00000 -3.13441 D59 1.05270 -0.00000 0.00000 0.00000 0.00000 1.05270 D60 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D61 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D62 -1.02135 0.00000 0.00000 0.00000 0.00000 -1.02135 D63 1.85360 0.00000 0.00000 0.00003 0.00003 1.85362 D64 -1.27818 0.00000 0.00000 0.00003 0.00003 -1.27815 D65 -2.27089 0.00000 0.00000 0.00003 0.00003 -2.27086 D66 0.88052 0.00000 0.00000 0.00003 0.00003 0.88055 D67 -0.17795 0.00000 0.00000 0.00003 0.00003 -0.17792 D68 2.97346 0.00000 0.00000 0.00003 0.00003 2.97349 D69 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D70 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D71 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13686 D72 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D73 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D74 0.00617 0.00000 0.00000 -0.00000 -0.00000 0.00617 D75 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D76 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D84 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D85 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D86 -3.13615 0.00000 0.00000 0.00001 0.00001 -3.13614 D87 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D88 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D89 -3.03717 0.00000 0.00000 0.00005 0.00005 -3.03712 D90 0.10462 0.00000 0.00000 0.00005 0.00005 0.10467 D91 0.10998 0.00000 0.00000 0.00005 0.00005 0.11004 D92 -3.03141 0.00000 0.00000 0.00006 0.00006 -3.03136 D93 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D94 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D95 -0.00345 -0.00000 0.00000 0.00000 0.00000 -0.00345 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D99 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D102 0.01225 0.00000 0.00000 0.00001 0.00001 0.01226 D103 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D104 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D105 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D106 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D107 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D108 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D109 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D110 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D111 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13107 D112 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D113 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D114 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D115 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D120 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D121 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D122 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D123 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.217370D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.745 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7118 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3534 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3386 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4046 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3499 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4442 -DE/DX = 0.0 ! ! R9 R(5,21) 1.34 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2938 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3751 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3205 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3194 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3516 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1592 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5539 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5434 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5264 -DE/DX = 0.0 ! ! R19 R(11,14) 1.526 -DE/DX = 0.0 ! ! R20 R(11,15) 1.4997 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0909 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0887 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0857 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3896 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3921 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0869 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0888 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3801 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3879 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0797 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3835 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0788 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3822 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0772 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0762 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3984 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3983 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0769 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3813 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0809 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3821 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0798 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3986 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0803 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3974 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4274 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3144 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9452 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.886 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5399 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0425 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0293 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5216 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2443 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7109 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5921 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0805 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4672 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6813 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9827 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5369 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2404 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1253 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.8048 -DE/DX = 0.0 ! ! A20 A(15,11,32) 108.0272 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5481 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0227 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7992 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.1802 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9326 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3189 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6095 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8785 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5119 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.6204 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5966 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1602 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0167 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7824 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6267 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8212 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3855 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7911 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.896 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3343 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7683 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9841 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8548 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1599 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5649 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7634 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.671 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1459 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1379 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7159 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.488 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6549 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.857 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4265 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6502 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9228 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.269 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8165 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9144 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4801 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4184 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1014 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8176 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2774 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.905 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8982 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6256 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.4754 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8013 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2416 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9554 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7577 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6872 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5551 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8193 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4037 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7766 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8519 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3912 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7568 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8646 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9907 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1447 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9588 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0065 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3119 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1832 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.291 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6336 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.5826 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.5904 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.1167 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.3495 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8955 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.1967 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.599 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.168 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.5003 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.704 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.135 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2695 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 178.9896 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.7165 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5426 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.238 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.2371 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0049 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7137 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2612 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4173 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.024 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.2489 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4666 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8616 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.0479 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.1497 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3673 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.1537 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9561 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5269 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.9729 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.8295 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.3465 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8299 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4764 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -165.981 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9726 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7212 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7835 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.8229 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.1291 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3662 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.8325 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.2818 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.2183 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.6674 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.2936 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.8207 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6509 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.5823 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6786 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.3552 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.5884 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.3154 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.1894 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.5774 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.5189 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.2049 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.2327 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.1107 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.4518 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.1942 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.3683 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3811 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.927 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7286 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1827 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9564 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3536 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.064 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5388 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7128 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1001 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1603 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6526 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0665 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9645 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6603 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3707 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2291 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6877 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9216 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0047 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.0144 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.9971 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.3047 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.6839 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9906 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0166 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1976 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7951 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9009 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0917 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0687 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9386 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7792 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7024 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2094 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.309 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8317 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0415 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1572 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9696 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1273 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.891 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3972 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3666 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.024 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.922 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8948 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0512 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0093 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9048 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7559 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1395 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0607 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.956 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.993 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735928 -1.589724 2.604819 2 9 0 -3.553214 -0.922589 1.742783 3 9 0 -6.929468 -0.949145 -1.488820 4 8 0 -0.781924 0.296179 -1.225487 5 7 0 -2.162968 1.985911 0.796601 6 7 0 1.557651 -1.052115 0.242965 7 7 0 -1.952313 2.722405 -0.314882 8 7 0 -3.770016 3.465083 0.788665 9 7 0 8.637564 0.813688 -1.740349 10 6 0 -1.499930 -0.193389 -0.121938 11 6 0 -0.867508 -1.557388 0.270766 12 6 0 -1.362014 0.809635 1.042964 13 6 0 -2.968106 -0.399163 -0.485151 14 6 0 -0.773077 -2.484141 -0.937952 15 6 0 0.486264 -1.378407 0.890781 16 6 0 -3.928670 -0.756612 0.453165 17 6 0 -3.409642 -0.235973 -1.795241 18 6 0 2.649081 -0.943731 1.072460 19 6 0 -5.261913 -0.947338 0.151708 20 6 0 -4.738701 -0.418093 -2.151155 21 6 0 -3.256417 2.432408 1.429533 22 6 0 2.388546 -1.197889 2.391559 23 6 0 -5.642525 -0.770703 -1.166590 24 6 0 3.943394 -0.573155 0.490920 25 6 0 -2.940968 3.596735 -0.270620 26 6 0 5.117474 -0.564208 1.250493 27 6 0 4.009613 -0.218098 -0.859914 28 6 0 6.324769 -0.207221 0.682290 29 6 0 5.212691 0.139690 -1.438548 30 6 0 6.379301 0.147861 -0.669337 31 6 0 7.625302 0.515421 -1.260763 32 1 0 -1.527376 -1.994834 1.021252 33 1 0 -0.315933 1.101868 1.117538 34 1 0 -1.683434 0.381063 1.987344 35 1 0 -0.090132 -2.060874 -1.669899 36 1 0 -1.751063 -2.613704 -1.398584 37 1 0 -0.399890 -3.460442 -0.633889 38 1 0 -1.005497 1.237553 -1.313767 39 1 0 -2.679806 0.034327 -2.543594 40 1 0 -5.973246 -1.219435 0.915812 41 1 0 -5.075233 -0.290676 -3.168998 42 1 0 -3.627210 1.983666 2.335876 43 1 0 3.062513 -1.175384 3.230308 44 1 0 -3.059320 4.354100 -1.027028 45 1 0 5.093028 -0.845631 2.293876 46 1 0 3.100958 -0.226690 -1.443272 47 1 0 7.228196 -0.204228 1.274663 48 1 0 5.256839 0.414203 -2.482582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425485 0.000000 3 F 8.713582 4.673655 0.000000 4 O 4.531198 4.239820 6.277935 0.000000 5 N 4.945545 3.359675 6.046257 2.975117 0.000000 6 N 2.557851 5.327961 8.662613 3.073737 4.835196 7 N 5.860524 4.481388 6.295274 2.843516 1.349886 8 N 7.010921 4.495443 5.886806 4.798693 2.184174 9 N 9.332349 12.796951 15.668546 9.447733 11.156241 10 C 3.792626 2.867907 5.649728 1.404646 2.456152 11 C 2.831935 3.127751 6.341409 2.383655 3.809159 12 C 3.549320 2.879533 6.363944 2.397084 1.444246 13 C 4.968422 2.362205 4.123375 2.410599 2.824839 14 C 3.953265 4.165807 6.368738 2.795163 4.992178 15 C 1.744968 4.153440 7.799990 2.981800 4.283216 16 C 5.204053 1.353378 3.579548 3.718635 3.279799 17 C 6.195072 3.606891 3.604398 2.740932 3.634365 18 C 2.534874 6.238449 9.915079 4.311582 5.640454 19 C 6.511874 2.334905 2.339247 4.849052 4.315472 20 C 7.345990 4.101542 2.349503 4.125910 4.593790 21 C 5.787716 3.382635 5.782992 4.211380 1.339997 22 C 1.711771 5.983411 10.096761 5.036580 5.778992 23 C 7.455131 3.585072 1.338618 4.976660 4.853901 24 C 3.973641 7.608443 11.058023 5.102002 6.627965 25 C 6.977612 4.985270 6.169049 4.057944 2.083026 26 C 4.699344 8.692044 12.360454 6.455513 7.727481 27 C 4.960116 8.029115 10.981505 4.832903 6.760359 28 C 6.069808 9.960469 13.451355 7.375507 8.767244 29 C 6.275436 9.385649 12.190985 6.000441 7.924946 30 C 6.751812 10.277113 13.379025 7.184320 8.859897 31 C 8.175441 11.663978 14.630048 8.410158 10.109665 32 H 2.791835 2.402985 6.047853 3.294280 4.037422 33 H 3.250089 3.869024 7.398554 2.521121 2.072697 34 H 3.180973 2.292465 6.432266 3.337996 2.055081 35 H 4.379220 4.993499 6.931468 2.496353 5.172692 36 H 4.822954 3.996975 5.440109 3.071907 5.113215 37 H 3.908823 4.693902 7.047900 3.822059 5.900636 38 H 5.136280 4.527646 6.317098 0.971578 2.520602 39 H 6.388344 4.477896 4.487694 2.325495 3.902910 40 H 6.928411 2.574598 2.601859 5.816535 4.980630 41 H 8.294220 5.180873 2.587424 4.749119 5.421265 42 H 5.646098 2.967078 5.842481 4.860718 2.124471 43 H 2.444568 6.785609 11.052648 6.066243 6.574372 44 H 7.932418 5.979902 6.581467 4.657536 3.120478 45 H 4.431104 8.664129 12.603964 6.942961 7.931516 46 H 4.882445 7.410346 10.056513 3.923977 6.133641 47 H 6.770411 10.815451 14.444071 8.406140 9.655010 48 H 7.094787 9.861935 12.302535 6.169350 8.262980 6 7 8 9 10 6 N 0.000000 7 N 5.184403 0.000000 8 N 7.006204 2.252428 0.000000 9 N 7.585508 10.854522 12.937305 0.000000 10 C 3.196774 2.956980 4.400784 10.315146 0.000000 11 C 2.477391 4.453809 5.823916 10.000649 1.553920 12 C 3.553948 2.418860 3.593681 10.379711 1.543397 13 C 4.630223 3.287098 4.147055 11.736188 1.526371 14 C 2.979523 5.374656 6.881578 10.003983 2.538059 15 C 1.293832 4.921071 6.448701 8.841483 2.524843 16 C 5.498292 4.074240 4.237976 12.852532 2.558660 17 C 5.430872 3.614868 4.528162 12.092972 2.539441 18 C 1.375147 6.044675 7.792495 6.845608 4.382224 19 C 6.820979 4.963685 4.701163 14.137770 3.846536 20 C 6.765932 4.582421 4.965879 13.439141 3.828558 21 C 6.060123 2.197218 1.319437 12.415119 3.519533 22 C 2.308266 6.444887 7.889262 7.756890 4.737819 23 C 7.342245 5.152171 5.027046 14.379166 4.311112 24 C 2.445947 6.802161 8.711643 5.379324 5.490864 25 C 6.489464 1.320549 1.351569 11.998661 4.057553 26 C 3.731690 7.951988 9.769133 4.820246 6.768391 27 C 2.814968 6.669946 8.763918 4.822622 5.558802 28 C 4.861303 8.836693 10.742524 3.501494 7.865931 29 C 4.196094 7.698722 9.834010 3.503585 6.848626 30 C 5.051787 8.727526 10.776751 2.586531 7.905592 31 C 6.444747 9.874015 11.947968 1.159155 9.223296 32 H 3.318409 4.921196 5.907134 10.901388 2.133739 33 H 2.985772 2.712141 4.198051 9.402961 2.148451 34 H 3.949872 3.294604 3.911756 10.982071 2.193796 35 H 2.718793 5.308818 7.079710 9.189165 2.805569 36 H 4.010091 5.448759 6.768448 10.944742 2.747876 37 H 3.225039 6.382740 7.832260 10.058232 3.485085 38 H 3.773025 2.024603 4.126097 9.661793 1.926789 39 H 5.186647 3.566815 4.905364 11.372575 2.703402 40 H 7.562746 5.763732 5.178330 14.988815 4.705344 41 H 7.497762 5.193964 5.610028 13.831177 4.698599 42 H 6.362313 3.221417 2.146823 12.977255 3.912255 43 H 3.347241 7.273899 8.612724 7.729491 5.746107 44 H 7.221943 2.096436 2.142937 12.241749 4.891885 45 H 4.092403 8.317050 9.970028 5.620680 7.051855 46 H 2.430334 5.958689 8.113015 5.641334 4.786983 47 H 5.825667 9.765940 11.604340 3.480340 8.839162 48 H 4.823141 7.873919 10.074375 3.484222 7.183017 11 12 13 14 15 11 C 0.000000 12 C 2.538430 0.000000 13 C 2.515036 2.525047 0.000000 14 C 1.526036 3.888423 3.061097 0.000000 15 C 1.499717 2.868243 3.845098 2.480495 0.000000 16 C 3.169421 3.064101 1.389564 3.857114 4.479931 17 C 3.532275 3.652600 1.392092 3.569409 4.868055 18 C 3.658645 4.377675 5.854528 4.257439 2.213533 19 C 4.438145 4.369269 2.442875 4.868138 5.811505 20 C 4.706361 4.807466 2.431242 4.633205 6.121752 21 C 4.792505 2.524201 3.430296 5.995366 5.368447 22 C 3.902421 4.462685 6.132466 4.768223 2.429732 23 C 5.048332 5.069751 2.784765 5.167172 6.493392 24 C 4.915482 5.510373 6.982250 5.285701 3.572124 25 C 5.581874 3.462156 4.001745 6.490157 6.151976 26 C 6.145428 6.626785 8.271415 6.570695 4.715975 27 C 5.182513 5.790643 6.990121 5.292935 4.101858 28 C 7.329471 7.762133 9.367885 7.628169 5.958463 29 C 6.539927 7.059282 8.253773 6.554731 5.483567 30 C 7.503859 7.955996 9.365211 7.626015 6.284214 31 C 8.875243 9.282541 10.661066 8.923808 7.692957 32 H 1.090878 2.809425 2.625094 2.155660 2.109918 33 H 2.844803 1.088690 3.443215 4.158543 2.616620 34 H 2.714770 1.085744 2.893504 4.194700 3.000963 35 H 2.150346 4.149353 3.528122 1.086882 2.712025 36 H 2.164070 4.222768 2.686958 1.088772 3.431149 37 H 2.158397 4.687331 3.998659 1.088525 2.728508 38 H 3.215818 2.421652 2.686500 3.747834 3.732108 39 H 3.706562 3.898856 2.123257 3.543498 4.880036 40 H 5.157409 5.039520 3.415613 5.663717 6.461515 41 H 5.580456 5.721827 3.413911 5.319530 6.971027 42 H 4.941630 2.860260 3.751065 6.230998 5.505680 43 H 4.934560 5.319888 7.125694 5.813690 3.485923 44 H 6.436925 4.441727 4.784920 7.210851 7.007909 45 H 6.334631 6.780284 8.538395 6.894970 4.845079 46 H 4.522986 5.212816 6.146648 4.512159 3.689293 47 H 8.269176 8.652936 10.348890 8.608951 6.854175 48 H 6.998265 7.509663 8.503000 6.866306 6.111580 16 17 18 19 20 16 C 0.000000 17 C 2.365540 0.000000 18 C 6.609489 6.740383 0.000000 19 C 1.380141 2.779848 7.964397 0.000000 20 C 2.748313 1.387891 8.077581 2.420130 0.000000 21 C 3.402215 4.188425 6.811807 4.132498 4.810806 22 C 6.622636 7.216201 1.368392 7.975539 8.487755 23 C 2.358199 2.380525 8.590344 1.383465 1.382244 24 C 7.874292 7.707617 1.466548 9.219151 9.076529 25 C 4.522283 4.151358 7.325868 5.119936 4.784046 26 C 9.083253 9.060682 2.503737 10.444415 10.427692 27 C 8.064150 7.478001 2.472177 9.355018 8.845355 28 C 10.270702 10.044787 3.769000 11.622413 11.422488 29 C 9.377975 8.637881 3.748474 10.650252 9.992454 30 C 10.408283 9.860953 4.259105 11.721410 11.230586 31 C 11.749463 11.073403 5.686460 13.046649 12.431123 32 H 2.760820 3.816956 4.306999 3.974936 4.781515 33 H 4.116699 4.454788 3.602473 5.440110 5.705744 34 H 2.947727 4.203389 4.621989 4.235531 5.205812 35 H 4.576338 3.790135 4.033836 5.595134 4.953739 36 H 3.408774 2.926060 5.315650 4.184047 3.783260 37 H 4.576534 4.561199 4.306006 5.529206 5.512101 38 H 3.955210 2.860597 4.879346 5.003843 4.168837 39 H 3.341528 1.079702 6.513792 3.859481 2.144234 40 H 2.146751 3.858636 8.628156 1.078836 3.401843 41 H 3.827762 2.159721 8.836372 3.390153 1.079580 42 H 3.338353 4.694706 7.039723 4.004202 5.209348 43 H 7.534224 8.247874 2.209275 8.878392 9.507501 44 H 5.391300 4.667081 8.066021 5.860553 5.182452 45 H 9.207995 9.454520 2.733927 10.574688 10.798332 46 H 7.300203 6.520114 2.654666 8.544057 7.873880 47 H 11.200699 11.071988 4.642849 12.562486 12.449442 48 H 9.714061 8.717973 4.613319 10.928743 10.035606 21 22 23 24 25 21 C 0.000000 22 C 6.780129 0.000000 23 C 4.763747 8.794373 0.000000 24 C 7.858224 2.533826 9.730170 0.000000 25 C 2.084630 7.647178 5.213030 8.084699 0.000000 26 C 8.895719 3.025001 11.030073 1.398391 9.195962 27 C 8.066098 3.762968 9.672806 1.398285 7.950521 28 C 9.966199 4.404188 12.122375 2.416914 10.061411 29 C 9.230830 4.943140 10.896719 2.417045 8.932937 30 C 10.122819 5.206367 12.067117 2.792795 9.945910 31 C 11.372086 6.610485 13.330349 4.220170 11.050834 32 H 4.770403 4.224607 4.818672 5.677302 5.910399 33 H 3.242549 3.771765 6.090677 4.619547 3.878422 34 H 2.644512 4.386058 5.191172 5.900086 4.125571 35 H 6.310422 4.835704 5.722493 4.811630 6.487972 36 H 5.977256 5.788443 4.312071 6.337263 6.423218 37 H 6.866085 4.695514 5.916391 5.335329 7.509512 38 H 3.744331 5.583936 5.055372 5.570195 3.224894 39 H 4.676431 7.180688 3.364805 7.310546 4.233836 40 H 4.580506 8.491046 2.155722 9.946757 5.813590 41 H 5.645331 9.351514 2.135856 9.737065 5.297891 42 H 1.077179 6.805491 4.890328 8.200930 3.141137 43 H 7.495854 1.076215 9.760849 2.939877 8.430385 44 H 3.125130 8.496502 5.740734 8.695976 1.076922 45 H 9.011429 2.729075 11.279740 2.155586 9.531859 46 H 7.465924 4.019538 8.764759 2.137951 7.245589 47 H 10.812166 5.065278 13.112439 3.397100 10.965725 48 H 9.584013 5.880748 11.042281 3.397311 9.067818 26 27 28 29 30 26 C 0.000000 27 C 2.408520 0.000000 28 C 1.381251 2.781808 0.000000 29 C 2.781273 1.382109 2.419714 0.000000 30 C 2.405202 2.405342 1.398554 1.397401 0.000000 31 C 3.709610 3.711056 2.447255 2.448157 1.427377 32 H 6.800977 6.111778 8.060188 7.485674 8.364495 33 H 5.684663 4.935886 6.782483 6.166445 6.994942 34 H 6.905711 6.393486 8.135144 7.703995 8.492352 35 H 6.155312 4.567254 7.079532 5.745951 6.908922 36 H 7.641652 6.262146 8.679876 7.488434 8.617474 37 H 6.510021 5.477919 7.585302 6.716360 7.679749 38 H 6.878412 5.241777 7.733331 6.315595 7.492527 39 H 8.692003 6.902668 9.568022 7.970178 9.251657 40 H 11.115099 10.188884 12.341810 11.511535 12.528672 41 H 11.112966 9.373984 12.033263 10.441315 11.732305 42 H 9.172744 8.566324 10.323576 9.787256 10.608098 43 H 2.918230 4.306194 4.251122 5.305742 5.287654 44 H 9.810036 8.420376 10.573010 9.292834 10.339630 45 H 1.080945 3.393225 2.126490 3.862144 3.379667 46 H 3.381809 1.079831 3.861522 2.143286 3.389218 47 H 2.141335 3.862109 1.080322 3.397359 2.150284 48 H 3.861678 2.142061 3.397508 1.080423 2.149120 31 32 33 34 35 31 C 0.000000 32 H 9.761173 0.000000 33 H 8.310442 3.326625 0.000000 34 H 9.860062 2.569548 1.773748 0.000000 35 H 8.144484 3.051610 4.221816 4.677296 0.000000 36 H 9.885678 2.507716 4.711257 4.520809 1.771418 37 H 8.977982 2.481677 4.887659 4.824470 1.768631 38 H 8.661118 4.021567 2.530841 3.477141 3.441562 39 H 10.395785 4.260718 4.486806 4.652138 3.443780 40 H 13.880480 4.514214 6.118361 4.702368 6.481123 41 H 12.868362 5.748881 6.554732 6.208333 5.498375 42 H 11.904226 4.686791 3.636822 2.543241 6.701900 43 H 6.621751 5.159313 4.589506 5.146990 5.893665 44 H 11.355669 6.844798 4.764698 5.173443 7.097975 45 H 4.571688 6.838859 5.867996 6.893416 6.637279 46 H 4.588434 5.533687 4.471908 5.918522 3.687635 47 H 2.665328 8.940388 7.657967 8.959221 8.104043 48 H 2.666965 8.006615 6.670047 8.255224 5.947820 36 37 38 39 40 36 H 0.000000 37 H 1.768442 0.000000 38 H 3.923678 4.785410 0.000000 39 H 3.030789 4.588943 2.400737 0.000000 40 H 5.012709 6.203707 5.973806 4.938234 0.000000 41 H 4.425035 6.191367 4.726534 2.496964 4.284237 42 H 6.213046 6.990952 4.555212 5.339169 4.216672 43 H 6.831245 5.669369 6.558932 8.232592 9.327582 44 H 7.099288 8.264029 3.743430 4.593957 6.582544 45 H 7.975081 6.751384 7.385577 9.197412 11.158011 46 H 5.407581 4.834065 4.361622 5.890337 9.428256 47 H 9.673619 8.510770 8.750566 10.620946 13.245282 48 H 7.710639 7.101346 6.423463 7.945965 11.846209 41 42 43 44 45 41 H 0.000000 42 H 6.129685 0.000000 43 H 10.390223 7.451980 0.000000 44 H 5.497808 4.153381 9.283153 0.000000 45 H 11.556145 9.167837 2.260228 10.223814 0.000000 46 H 8.356574 8.027197 4.769051 7.688037 4.279919 47 H 13.081589 11.124428 4.703255 11.485169 2.451354 48 H 10.378812 10.227760 6.322891 9.316647 4.942526 46 47 48 46 H 0.000000 47 H 4.941839 0.000000 48 H 2.477646 4.287842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892390 0.0624084 0.0604969 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30588 -24.92189 -24.90812 -19.32259 -14.58289 Alpha occ. eigenvalues -- -14.52000 -14.49111 -14.48161 -14.48091 -10.41447 Alpha occ. eigenvalues -- -10.41016 -10.39837 -10.38787 -10.38537 -10.36824 Alpha occ. eigenvalues -- -10.36626 -10.36148 -10.35737 -10.35296 -10.35106 Alpha occ. eigenvalues -- -10.34358 -10.34199 -10.33688 -10.33511 -10.33502 Alpha occ. eigenvalues -- -10.33207 -10.33140 -10.33054 -10.32523 -10.32448 Alpha occ. eigenvalues -- -10.30113 -8.09349 -6.03018 -6.02678 -6.02416 Alpha occ. eigenvalues -- -1.27986 -1.27057 -1.12881 -1.07364 -1.01036 Alpha occ. eigenvalues -- -0.94688 -0.93738 -0.91144 -0.90673 -0.88471 Alpha occ. eigenvalues -- -0.85604 -0.83802 -0.82606 -0.80088 -0.79434 Alpha occ. eigenvalues -- -0.79212 -0.77361 -0.75535 -0.69968 -0.68166 Alpha occ. eigenvalues -- -0.66605 -0.66444 -0.66286 -0.65094 -0.63188 Alpha occ. eigenvalues -- -0.62492 -0.61274 -0.59257 -0.58203 -0.57197 Alpha occ. eigenvalues -- -0.56649 -0.56135 -0.54582 -0.54068 -0.52288 Alpha occ. eigenvalues -- -0.51939 -0.51102 -0.50104 -0.49577 -0.49379 Alpha occ. eigenvalues -- -0.48622 -0.48029 -0.47364 -0.47009 -0.46385 Alpha occ. eigenvalues -- -0.45847 -0.45702 -0.45478 -0.45130 -0.44451 Alpha occ. eigenvalues -- -0.43512 -0.42324 -0.42082 -0.41402 -0.41131 Alpha occ. eigenvalues -- -0.39770 -0.39265 -0.38925 -0.38430 -0.38315 Alpha occ. eigenvalues -- -0.38058 -0.37963 -0.37580 -0.36980 -0.36648 Alpha occ. eigenvalues -- -0.34854 -0.34671 -0.32181 -0.31549 -0.31109 Alpha occ. eigenvalues -- -0.30835 -0.29970 -0.29508 -0.29110 -0.28645 Alpha occ. eigenvalues -- -0.28100 -0.26735 -0.24427 Alpha virt. eigenvalues -- -0.05838 -0.02516 -0.01268 -0.00823 -0.00136 Alpha virt. eigenvalues -- 0.00503 0.01564 0.04589 0.04778 0.05295 Alpha virt. eigenvalues -- 0.08607 0.09066 0.10283 0.11270 0.11815 Alpha virt. eigenvalues -- 0.12572 0.12953 0.13442 0.14283 0.15037 Alpha virt. eigenvalues -- 0.15122 0.15537 0.15701 0.16145 0.17080 Alpha virt. eigenvalues -- 0.17638 0.17747 0.18090 0.19018 0.19248 Alpha virt. eigenvalues -- 0.19503 0.20074 0.20932 0.21553 0.21697 Alpha virt. eigenvalues -- 0.22345 0.22657 0.22920 0.24263 0.25173 Alpha virt. eigenvalues -- 0.25756 0.26077 0.26559 0.27685 0.28355 Alpha virt. eigenvalues -- 0.29796 0.30647 0.31047 0.31180 0.32940 Alpha virt. eigenvalues -- 0.33761 0.34174 0.34848 0.36022 0.37383 Alpha virt. eigenvalues -- 0.38228 0.38735 0.39306 0.40841 0.41517 Alpha virt. eigenvalues -- 0.44069 0.44409 0.44670 0.45835 0.48713 Alpha virt. eigenvalues -- 0.49377 0.50398 0.50751 0.51271 0.52228 Alpha virt. eigenvalues -- 0.52345 0.52512 0.52899 0.53690 0.54494 Alpha virt. eigenvalues -- 0.54539 0.55170 0.55392 0.55688 0.56731 Alpha virt. eigenvalues -- 0.57017 0.57865 0.58128 0.58691 0.58808 Alpha virt. eigenvalues -- 0.58911 0.59530 0.59973 0.60367 0.61100 Alpha virt. eigenvalues -- 0.61604 0.61702 0.62459 0.62804 0.63667 Alpha virt. eigenvalues -- 0.64228 0.65117 0.65826 0.66147 0.66499 Alpha virt. eigenvalues -- 0.66725 0.67143 0.67467 0.67683 0.68410 Alpha virt. eigenvalues -- 0.69198 0.70547 0.71846 0.72372 0.73147 Alpha virt. eigenvalues -- 0.73889 0.73981 0.75057 0.75659 0.76260 Alpha virt. eigenvalues -- 0.77298 0.77656 0.78700 0.79003 0.79236 Alpha virt. eigenvalues -- 0.79631 0.79901 0.80319 0.81215 0.81461 Alpha virt. eigenvalues -- 0.82573 0.82828 0.83203 0.83533 0.83620 Alpha virt. eigenvalues -- 0.84253 0.84833 0.85583 0.86149 0.86773 Alpha virt. eigenvalues -- 0.87285 0.87789 0.88539 0.88690 0.88937 Alpha virt. eigenvalues -- 0.89109 0.90101 0.90627 0.90826 0.91473 Alpha virt. eigenvalues -- 0.92561 0.94101 0.94382 0.95222 0.95982 Alpha virt. eigenvalues -- 0.96167 0.97076 0.98137 0.98341 0.99292 Alpha virt. eigenvalues -- 1.00272 1.00693 1.01218 1.02151 1.02685 Alpha virt. eigenvalues -- 1.04448 1.04797 1.05823 1.07552 1.09598 Alpha virt. eigenvalues -- 1.10482 1.12194 1.13000 1.13899 1.14891 Alpha virt. eigenvalues -- 1.15892 1.16342 1.17499 1.17631 1.18352 Alpha virt. eigenvalues -- 1.19383 1.20074 1.21648 1.22376 1.22778 Alpha virt. eigenvalues -- 1.23618 1.23891 1.25544 1.25665 1.27259 Alpha virt. eigenvalues -- 1.28217 1.29209 1.30586 1.31418 1.31982 Alpha virt. eigenvalues -- 1.32527 1.33254 1.34767 1.35488 1.36241 Alpha virt. eigenvalues -- 1.36990 1.37410 1.37503 1.38033 1.38567 Alpha virt. eigenvalues -- 1.38758 1.39099 1.39637 1.40287 1.41721 Alpha virt. eigenvalues -- 1.43663 1.43774 1.44069 1.44947 1.45860 Alpha virt. eigenvalues -- 1.46744 1.48146 1.48930 1.49912 1.50358 Alpha virt. eigenvalues -- 1.51896 1.52806 1.52900 1.54127 1.55205 Alpha virt. eigenvalues -- 1.57769 1.59406 1.61509 1.62230 1.63082 Alpha virt. eigenvalues -- 1.64526 1.65571 1.67709 1.68973 1.70530 Alpha virt. eigenvalues -- 1.72319 1.73555 1.74833 1.75268 1.75502 Alpha virt. eigenvalues -- 1.76538 1.76897 1.77537 1.78614 1.79750 Alpha virt. eigenvalues -- 1.80458 1.80710 1.81335 1.81657 1.82376 Alpha virt. eigenvalues -- 1.83029 1.83257 1.84909 1.85757 1.86051 Alpha virt. eigenvalues -- 1.87403 1.88579 1.89359 1.89901 1.91506 Alpha virt. eigenvalues -- 1.91740 1.92629 1.92944 1.93224 1.93588 Alpha virt. eigenvalues -- 1.93978 1.94189 1.95583 1.95953 1.96832 Alpha virt. eigenvalues -- 1.96930 1.98004 1.98202 1.99073 2.00098 Alpha virt. eigenvalues -- 2.00711 2.01243 2.02511 2.04161 2.05272 Alpha virt. eigenvalues -- 2.05583 2.05783 2.06640 2.06842 2.08125 Alpha virt. eigenvalues -- 2.09128 2.09884 2.10459 2.11048 2.12054 Alpha virt. eigenvalues -- 2.12620 2.12975 2.15071 2.15546 2.16285 Alpha virt. eigenvalues -- 2.18447 2.19013 2.20922 2.21746 2.22633 Alpha virt. eigenvalues -- 2.23634 2.24587 2.24645 2.25463 2.25922 Alpha virt. eigenvalues -- 2.26755 2.27417 2.27646 2.28669 2.28892 Alpha virt. eigenvalues -- 2.29619 2.30890 2.31019 2.32912 2.33110 Alpha virt. eigenvalues -- 2.35157 2.35349 2.35642 2.37105 2.37718 Alpha virt. eigenvalues -- 2.38770 2.39915 2.40252 2.40866 2.41435 Alpha virt. eigenvalues -- 2.41869 2.44003 2.44879 2.45295 2.46604 Alpha virt. eigenvalues -- 2.47379 2.48585 2.48854 2.49613 2.50214 Alpha virt. eigenvalues -- 2.50782 2.52403 2.53441 2.53749 2.55283 Alpha virt. eigenvalues -- 2.56443 2.57171 2.57661 2.58061 2.58182 Alpha virt. eigenvalues -- 2.58693 2.59364 2.59784 2.60940 2.61550 Alpha virt. eigenvalues -- 2.61972 2.63833 2.64083 2.65259 2.65817 Alpha virt. eigenvalues -- 2.67104 2.68318 2.68694 2.68947 2.69626 Alpha virt. eigenvalues -- 2.72017 2.72977 2.74620 2.75718 2.76022 Alpha virt. eigenvalues -- 2.76558 2.77922 2.79214 2.79810 2.82339 Alpha virt. eigenvalues -- 2.82970 2.83736 2.84321 2.86185 2.88923 Alpha virt. eigenvalues -- 2.89515 2.91318 2.91588 2.93032 2.94765 Alpha virt. eigenvalues -- 2.97431 2.97695 3.01332 3.04585 3.05025 Alpha virt. eigenvalues -- 3.05803 3.06490 3.08800 3.09997 3.12212 Alpha virt. eigenvalues -- 3.13541 3.17882 3.18905 3.19073 3.19389 Alpha virt. eigenvalues -- 3.24078 3.25652 3.26719 3.30360 3.31472 Alpha virt. eigenvalues -- 3.35286 3.36111 3.38427 3.39871 3.45485 Alpha virt. eigenvalues -- 3.46143 3.46919 3.47426 3.49705 3.51801 Alpha virt. eigenvalues -- 3.53229 3.55941 3.56867 3.77527 3.81167 Alpha virt. eigenvalues -- 3.83287 3.95096 4.02682 4.05657 4.07469 Alpha virt. eigenvalues -- 4.08530 4.09344 4.13269 4.14205 4.14654 Alpha virt. eigenvalues -- 4.17386 4.18585 4.22751 4.27815 4.31753 Alpha virt. eigenvalues -- 4.35559 4.36423 4.40654 4.41291 4.42650 Alpha virt. eigenvalues -- 4.43201 4.47734 4.51221 4.59718 4.62814 Alpha virt. eigenvalues -- 4.62974 4.75236 4.85610 4.89923 5.32434 Alpha virt. eigenvalues -- 5.75647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.365120 -0.000091 -0.000000 0.000040 0.000106 -0.086027 2 F -0.000091 9.117054 -0.000001 0.000017 -0.001526 -0.000001 3 F -0.000000 -0.000001 9.086590 0.000000 -0.000000 -0.000000 4 O 0.000040 0.000017 0.000000 8.212537 -0.005332 0.003300 5 N 0.000106 -0.001526 -0.000000 -0.005332 6.756930 0.000012 6 N -0.086027 -0.000001 -0.000000 0.003300 0.000012 6.879622 7 N -0.000002 -0.000007 -0.000000 -0.014342 0.263492 0.000002 8 N 0.000000 0.000024 -0.000000 -0.000011 -0.075436 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003986 0.000459 0.000000 0.224387 -0.040308 -0.003813 11 C -0.063891 -0.005937 -0.000000 -0.064347 0.003873 -0.064486 12 C 0.003468 -0.001147 0.000000 -0.045578 0.241341 -0.003453 13 C -0.000253 -0.060103 0.000027 -0.056778 -0.012754 0.000027 14 C 0.003733 0.000093 -0.000000 -0.003473 -0.000092 -0.007363 15 C 0.294242 -0.000026 0.000000 -0.003990 0.000480 0.448610 16 C -0.000068 0.267274 0.003440 0.003406 -0.000610 -0.000001 17 C 0.000004 0.003046 0.003275 -0.007710 0.000716 0.000003 18 C -0.083633 -0.000000 -0.000000 0.000344 -0.000005 0.429262 19 C -0.000001 -0.038782 -0.038154 -0.000052 -0.000021 0.000000 20 C -0.000000 -0.000017 -0.041632 0.001020 0.000011 0.000000 21 C -0.000004 0.000720 0.000000 -0.000216 0.378389 -0.000000 22 C 0.317769 0.000000 0.000000 -0.000012 -0.000001 -0.111919 23 C -0.000000 0.002549 0.288237 -0.000017 0.000020 0.000000 24 C 0.003558 0.000000 -0.000000 0.000018 -0.000000 -0.067565 25 C 0.000000 -0.000002 0.000000 0.000203 -0.106698 -0.000000 26 C 0.000262 0.000000 0.000000 0.000000 0.000000 0.005161 27 C 0.000163 -0.000000 0.000000 -0.000082 0.000000 -0.009286 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000020 -0.000000 0.000000 -0.000000 0.000000 0.000855 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000014 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000964 0.012162 0.000000 0.003375 0.000019 0.003931 33 H -0.001973 0.000200 0.000000 -0.000490 -0.035617 0.001876 34 H 0.002662 0.010187 0.000000 0.003836 -0.032123 0.000200 35 H 0.000277 -0.000002 -0.000000 0.007742 -0.000002 0.008412 36 H -0.000176 0.000006 0.000000 -0.000521 -0.000001 0.000327 37 H 0.000890 -0.000000 0.000000 0.000242 0.000001 -0.000285 38 H 0.000010 0.000002 0.000000 0.287807 -0.007229 -0.000005 39 H -0.000000 -0.000021 -0.000022 0.020336 0.000055 -0.000000 40 H 0.000000 -0.000677 -0.001804 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001134 0.000004 -0.000001 0.000000 42 H -0.000000 0.001868 -0.000000 0.000001 -0.045389 0.000000 43 H -0.030864 0.000000 -0.000000 -0.000000 0.000000 0.004429 44 H 0.000000 -0.000000 0.000000 0.000004 0.005342 -0.000000 45 H -0.000027 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000133 -0.000000 -0.000000 0.000350 -0.000000 0.017318 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003986 -0.063891 0.003468 2 F -0.000007 0.000024 0.000000 0.000459 -0.005937 -0.001147 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.014342 -0.000011 -0.000000 0.224387 -0.064347 -0.045578 5 N 0.263492 -0.075436 0.000000 -0.040308 0.003873 0.241341 6 N 0.000002 0.000000 -0.000000 -0.003813 -0.064486 -0.003453 7 N 6.830580 -0.062515 -0.000000 0.000946 0.000090 -0.058897 8 N -0.062515 6.730381 0.000000 -0.000149 0.000000 0.005817 9 N -0.000000 0.000000 6.697895 -0.000000 0.000000 0.000000 10 C 0.000946 -0.000149 -0.000000 4.969025 0.349536 0.333967 11 C 0.000090 0.000000 0.000000 0.349536 5.113257 -0.052149 12 C -0.058897 0.005817 0.000000 0.333967 -0.052149 5.026438 13 C -0.001793 -0.000764 -0.000000 0.277103 -0.065764 -0.069513 14 C -0.000002 0.000000 -0.000000 -0.043663 0.364629 0.005633 15 C -0.000021 -0.000000 0.000000 -0.041054 0.323449 -0.008687 16 C 0.000065 -0.000268 0.000000 -0.048121 0.000455 -0.005912 17 C 0.000919 -0.000133 -0.000000 -0.041877 -0.004367 0.004419 18 C 0.000000 -0.000000 -0.000000 0.000340 0.004910 -0.000165 19 C -0.000004 -0.000033 0.000000 0.005669 0.000098 -0.000201 20 C -0.000104 0.000022 0.000000 0.006210 -0.000072 -0.000112 21 C -0.106429 0.504340 0.000000 -0.002324 -0.000015 -0.036245 22 C 0.000000 -0.000000 -0.000000 0.000070 0.002671 -0.000309 23 C 0.000008 -0.000004 0.000000 -0.000082 -0.000001 0.000006 24 C 0.000000 0.000000 0.000015 -0.000003 -0.000074 0.000012 25 C 0.456560 0.459820 0.000000 0.000519 0.000009 0.008808 26 C 0.000000 0.000000 -0.000094 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000092 -0.000003 -0.000022 0.000000 28 C 0.000000 -0.000000 0.000010 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 0.000037 0.000000 -0.000001 -0.000000 30 C 0.000000 0.000000 -0.099066 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.896682 0.000000 0.000000 0.000000 32 H 0.000007 -0.000000 -0.000000 -0.033861 0.378288 -0.005356 33 H 0.000154 -0.000211 -0.000000 -0.036270 -0.009264 0.374922 34 H 0.004256 0.000253 0.000000 -0.025829 -0.002389 0.363600 35 H 0.000001 0.000000 -0.000000 -0.008033 -0.032477 0.000260 36 H 0.000001 -0.000000 0.000000 -0.007133 -0.032605 0.000091 37 H 0.000000 0.000000 0.000000 0.004794 -0.030299 -0.000075 38 H 0.050094 0.000261 -0.000000 -0.030631 0.006888 -0.007993 39 H -0.000035 -0.000002 -0.000000 -0.014221 -0.000146 0.000586 40 H 0.000000 -0.000000 0.000000 -0.000091 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000103 0.000001 0.000001 42 H 0.003228 -0.029398 0.000000 0.000017 0.000009 0.001493 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000035 0.000001 44 H -0.049640 -0.041718 -0.000000 0.000007 0.000000 -0.000154 45 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000002 -0.000074 -0.000001 47 H -0.000000 -0.000000 0.000569 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000540 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000253 0.003733 0.294242 -0.000068 0.000004 -0.083633 2 F -0.060103 0.000093 -0.000026 0.267274 0.003046 -0.000000 3 F 0.000027 -0.000000 0.000000 0.003440 0.003275 -0.000000 4 O -0.056778 -0.003473 -0.003990 0.003406 -0.007710 0.000344 5 N -0.012754 -0.000092 0.000480 -0.000610 0.000716 -0.000005 6 N 0.000027 -0.007363 0.448610 -0.000001 0.000003 0.429262 7 N -0.001793 -0.000002 -0.000021 0.000065 0.000919 0.000000 8 N -0.000764 0.000000 -0.000000 -0.000268 -0.000133 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.277103 -0.043663 -0.041054 -0.048121 -0.041877 0.000340 11 C -0.065764 0.364629 0.323449 0.000455 -0.004367 0.004910 12 C -0.069513 0.005633 -0.008687 -0.005912 0.004419 -0.000165 13 C 5.229056 -0.012360 0.005745 0.418348 0.508772 0.000012 14 C -0.012360 4.945524 -0.051317 -0.000858 0.000214 0.000254 15 C 0.005745 -0.051317 5.139381 0.000189 -0.000141 -0.056394 16 C 0.418348 -0.000858 0.000189 4.665875 -0.017022 -0.000000 17 C 0.508772 0.000214 -0.000141 -0.017022 4.936111 -0.000000 18 C 0.000012 0.000254 -0.056394 -0.000000 -0.000000 4.711818 19 C -0.076438 -0.000036 -0.000000 0.444172 -0.036574 0.000000 20 C -0.038259 -0.000058 0.000002 -0.034800 0.445578 -0.000000 21 C 0.002999 -0.000000 -0.000007 0.003714 -0.000187 0.000000 22 C -0.000001 -0.000058 -0.070004 0.000000 -0.000000 0.503887 23 C -0.029265 0.000018 0.000000 0.001934 -0.007898 0.000000 24 C -0.000000 -0.000004 0.014785 0.000000 -0.000000 0.336342 25 C 0.000823 0.000000 0.000000 0.000040 0.000804 -0.000000 26 C 0.000000 -0.000000 -0.000073 0.000000 -0.000000 -0.046992 27 C -0.000000 -0.000011 -0.000220 0.000000 0.000000 -0.038532 28 C -0.000000 -0.000000 0.000002 0.000000 0.000000 0.006737 29 C -0.000000 -0.000000 -0.000028 0.000000 0.000000 0.007304 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000760 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000002 32 H -0.011298 -0.032438 -0.035714 0.001387 0.000170 -0.000099 33 H 0.006398 -0.000175 0.004062 0.000136 -0.000082 0.001186 34 H -0.004699 -0.000052 0.000600 0.001573 -0.000526 -0.000015 35 H -0.000542 0.393110 -0.010689 -0.000025 0.000442 0.000107 36 H 0.007977 0.380575 0.005980 0.000578 0.002144 -0.000003 37 H 0.000062 0.383807 -0.002133 0.000042 -0.000002 -0.000076 38 H -0.000162 -0.000032 0.000019 0.000111 0.000431 -0.000000 39 H -0.038480 0.000460 -0.000029 0.005558 0.368806 -0.000000 40 H 0.005652 0.000000 -0.000000 -0.029957 -0.000180 -0.000000 41 H 0.003976 -0.000001 -0.000000 0.000293 -0.032205 -0.000000 42 H -0.000053 -0.000000 0.000001 -0.000051 -0.000014 -0.000000 43 H -0.000000 0.000001 0.002415 -0.000000 0.000000 -0.004001 44 H 0.000010 0.000000 -0.000000 0.000001 0.000014 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.012291 46 H 0.000000 0.000004 -0.000400 -0.000000 0.000000 -0.012385 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000183 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000183 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000004 0.317769 -0.000000 0.003558 2 F -0.038782 -0.000017 0.000720 0.000000 0.002549 0.000000 3 F -0.038154 -0.041632 0.000000 0.000000 0.288237 -0.000000 4 O -0.000052 0.001020 -0.000216 -0.000012 -0.000017 0.000018 5 N -0.000021 0.000011 0.378389 -0.000001 0.000020 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.111919 0.000000 -0.067565 7 N -0.000004 -0.000104 -0.106429 0.000000 0.000008 0.000000 8 N -0.000033 0.000022 0.504340 -0.000000 -0.000004 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000015 10 C 0.005669 0.006210 -0.002324 0.000070 -0.000082 -0.000003 11 C 0.000098 -0.000072 -0.000015 0.002671 -0.000001 -0.000074 12 C -0.000201 -0.000112 -0.036245 -0.000309 0.000006 0.000012 13 C -0.076438 -0.038259 0.002999 -0.000001 -0.029265 -0.000000 14 C -0.000036 -0.000058 -0.000000 -0.000058 0.000018 -0.000004 15 C -0.000000 0.000002 -0.000007 -0.070004 0.000000 0.014785 16 C 0.444172 -0.034800 0.003714 0.000000 0.001934 0.000000 17 C -0.036574 0.445578 -0.000187 -0.000000 -0.007898 -0.000000 18 C 0.000000 -0.000000 0.000000 0.503887 0.000000 0.336342 19 C 5.203455 -0.083827 0.000159 0.000000 0.453557 0.000000 20 C -0.083827 5.049106 0.000048 0.000000 0.503537 -0.000000 21 C 0.000159 0.000048 4.686015 0.000000 -0.000102 -0.000000 22 C 0.000000 0.000000 0.000000 5.434565 -0.000000 -0.075035 23 C 0.453557 0.503537 -0.000102 -0.000000 4.494495 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.075035 -0.000000 4.848871 25 C -0.000019 -0.000028 -0.119662 0.000000 0.000000 0.000000 26 C 0.000000 -0.000000 0.000000 -0.020876 0.000000 0.540094 27 C -0.000000 0.000000 0.000000 0.012897 -0.000000 0.489393 28 C -0.000000 0.000000 0.000000 0.000119 -0.000000 -0.023857 29 C -0.000000 0.000000 0.000000 -0.000233 0.000000 -0.028025 30 C 0.000000 -0.000000 -0.000000 0.000004 0.000000 -0.024009 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001312 32 H 0.000092 0.000034 -0.000016 0.000100 -0.000026 0.000003 33 H 0.000003 0.000002 0.002292 -0.000024 -0.000000 -0.000029 34 H 0.000327 0.000005 -0.002432 -0.000087 -0.000007 0.000000 35 H 0.000002 0.000004 -0.000000 0.000035 -0.000000 -0.000037 36 H -0.000139 0.000005 0.000000 0.000002 -0.000007 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000053 -0.000000 0.000001 38 H 0.000007 -0.000079 0.001071 0.000002 -0.000006 -0.000001 39 H 0.000167 -0.029069 -0.000000 0.000000 0.003248 -0.000000 40 H 0.359612 0.005741 0.000008 0.000000 -0.029645 -0.000000 41 H 0.005960 0.370415 0.000000 0.000000 -0.034826 -0.000000 42 H -0.000034 0.000007 0.391578 -0.000000 -0.000005 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.360137 0.000000 -0.007165 44 H 0.000000 0.000001 0.006134 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004878 0.000000 -0.036061 46 H 0.000000 -0.000000 -0.000000 0.000705 0.000000 -0.039775 47 H -0.000000 0.000000 -0.000000 0.000005 0.000000 0.003029 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.003213 25 26 27 28 29 30 1 S 0.000000 0.000262 0.000163 0.000000 0.000020 -0.000001 2 F -0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000203 0.000000 -0.000082 -0.000000 -0.000000 0.000000 5 N -0.106698 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.005161 -0.009286 -0.000117 0.000855 -0.000014 7 N 0.456560 0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.459820 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000094 -0.000092 0.000010 0.000037 -0.099066 10 C 0.000519 -0.000000 -0.000003 -0.000000 0.000000 0.000000 11 C 0.000009 0.000003 -0.000022 -0.000000 -0.000001 0.000000 12 C 0.008808 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000823 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000011 -0.000000 -0.000000 0.000000 15 C 0.000000 -0.000073 -0.000220 0.000002 -0.000028 0.000001 16 C 0.000040 0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000804 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.046992 -0.038532 0.006737 0.007304 0.000760 19 C -0.000019 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000028 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.119662 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.020876 0.012897 0.000119 -0.000233 0.000004 23 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.540094 0.489393 -0.023857 -0.028025 -0.024009 25 C 4.660792 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.941380 -0.068125 0.511162 -0.048801 -0.037401 27 C 0.000000 -0.068125 4.978916 -0.047701 0.483281 -0.033610 28 C 0.000000 0.511162 -0.047701 4.831024 -0.030953 0.537209 29 C -0.000000 -0.048801 0.483281 -0.030953 4.860812 0.532928 30 C -0.000000 -0.037401 -0.033610 0.537209 0.532928 4.906790 31 C 0.000000 0.005294 0.004932 -0.039536 -0.039906 0.239208 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000101 -0.000001 -0.000003 -0.000000 0.000000 0.000000 34 H -0.000303 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000025 -0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000335 -0.000000 0.000001 0.000000 0.000000 0.000000 39 H 0.000019 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.005525 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002757 -0.000225 0.000101 0.000003 0.000000 44 H 0.403751 -0.000000 0.000000 -0.000000 -0.000000 0.000000 45 H -0.000000 0.369815 0.005149 -0.034026 0.000526 0.003782 46 H -0.000000 0.004960 0.374073 0.000464 -0.035331 0.003847 47 H 0.000000 -0.029953 0.000576 0.376893 0.004312 -0.039827 48 H 0.000000 0.000545 -0.029837 0.004364 0.377988 -0.041156 31 32 33 34 35 36 1 S -0.000000 -0.000964 -0.001973 0.002662 0.000277 -0.000176 2 F 0.000000 0.012162 0.000200 0.010187 -0.000002 0.000006 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003375 -0.000490 0.003836 0.007742 -0.000521 5 N -0.000000 0.000019 -0.035617 -0.032123 -0.000002 -0.000001 6 N -0.000000 0.003931 0.001876 0.000200 0.008412 0.000327 7 N -0.000000 0.000007 0.000154 0.004256 0.000001 0.000001 8 N -0.000000 -0.000000 -0.000211 0.000253 0.000000 -0.000000 9 N 0.896682 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.033861 -0.036270 -0.025829 -0.008033 -0.007133 11 C 0.000000 0.378288 -0.009264 -0.002389 -0.032477 -0.032605 12 C 0.000000 -0.005356 0.374922 0.363600 0.000260 0.000091 13 C 0.000000 -0.011298 0.006398 -0.004699 -0.000542 0.007977 14 C -0.000000 -0.032438 -0.000175 -0.000052 0.393110 0.380575 15 C 0.000000 -0.035714 0.004062 0.000600 -0.010689 0.005980 16 C 0.000000 0.001387 0.000136 0.001573 -0.000025 0.000578 17 C -0.000000 0.000170 -0.000082 -0.000526 0.000442 0.002144 18 C 0.000002 -0.000099 0.001186 -0.000015 0.000107 -0.000003 19 C 0.000000 0.000092 0.000003 0.000327 0.000002 -0.000139 20 C -0.000000 0.000034 0.000002 0.000005 0.000004 0.000005 21 C -0.000000 -0.000016 0.002292 -0.002432 -0.000000 0.000000 22 C -0.000000 0.000100 -0.000024 -0.000087 0.000035 0.000002 23 C 0.000000 -0.000026 -0.000000 -0.000007 -0.000000 -0.000007 24 C 0.001312 0.000003 -0.000029 0.000000 -0.000037 -0.000000 25 C 0.000000 0.000000 0.000101 -0.000303 -0.000000 -0.000000 26 C 0.005294 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004932 0.000000 -0.000003 0.000000 -0.000025 0.000000 28 C -0.039536 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.039906 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.239208 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.695558 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.586154 0.000234 0.002687 0.004609 -0.002835 33 H -0.000000 0.000234 0.537911 -0.022047 0.000019 -0.000000 34 H -0.000000 0.002687 -0.022047 0.545127 -0.000001 -0.000002 35 H -0.000000 0.004609 0.000019 -0.000001 0.538168 -0.026028 36 H -0.000000 -0.002835 -0.000000 -0.000002 -0.026028 0.576221 37 H 0.000000 -0.004411 0.000001 -0.000009 -0.027061 -0.027343 38 H 0.000000 -0.000202 0.000536 0.000118 -0.000168 -0.000062 39 H 0.000000 -0.000019 -0.000022 -0.000037 0.000068 0.000046 40 H 0.000000 0.000005 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000008 -0.000064 0.002003 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000008 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000004 0.000005 -0.000000 -0.000000 45 H -0.000226 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000197 0.000000 0.000019 -0.000000 0.000262 -0.000000 47 H -0.006321 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.006550 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000890 0.000010 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000021 -0.000677 0.000001 0.001868 3 F 0.000000 0.000000 -0.000022 -0.001804 -0.001134 -0.000000 4 O 0.000242 0.287807 0.020336 0.000000 0.000004 0.000001 5 N 0.000001 -0.007229 0.000055 0.000000 -0.000001 -0.045389 6 N -0.000285 -0.000005 -0.000000 -0.000000 0.000000 0.000000 7 N 0.000000 0.050094 -0.000035 0.000000 -0.000001 0.003228 8 N 0.000000 0.000261 -0.000002 -0.000000 0.000000 -0.029398 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004794 -0.030631 -0.014221 -0.000091 -0.000103 0.000017 11 C -0.030299 0.006888 -0.000146 0.000002 0.000001 0.000009 12 C -0.000075 -0.007993 0.000586 0.000001 0.000001 0.001493 13 C 0.000062 -0.000162 -0.038480 0.005652 0.003976 -0.000053 14 C 0.383807 -0.000032 0.000460 0.000000 -0.000001 -0.000000 15 C -0.002133 0.000019 -0.000029 -0.000000 -0.000000 0.000001 16 C 0.000042 0.000111 0.005558 -0.029957 0.000293 -0.000051 17 C -0.000002 0.000431 0.368806 -0.000180 -0.032205 -0.000014 18 C -0.000076 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000167 0.359612 0.005960 -0.000034 20 C 0.000002 -0.000079 -0.029069 0.005741 0.370415 0.000007 21 C 0.000000 0.001071 -0.000000 0.000008 0.000000 0.391578 22 C -0.000053 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003248 -0.029645 -0.034826 -0.000005 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000335 0.000019 -0.000000 0.000000 0.005525 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004411 -0.000202 -0.000019 0.000005 0.000000 -0.000008 33 H 0.000001 0.000536 -0.000022 -0.000000 -0.000000 -0.000064 34 H -0.000009 0.000118 -0.000037 -0.000001 -0.000000 0.002003 35 H -0.027061 -0.000168 0.000068 0.000000 -0.000000 0.000000 36 H -0.027343 -0.000062 0.000046 -0.000001 -0.000003 -0.000000 37 H 0.577165 0.000004 0.000010 -0.000000 0.000000 0.000000 38 H 0.000004 0.361974 -0.000255 -0.000000 0.000002 -0.000018 39 H 0.000010 -0.000255 0.548759 0.000010 -0.004961 0.000000 40 H -0.000000 -0.000000 0.000010 0.542695 -0.000119 0.000023 41 H 0.000000 0.000002 -0.004961 -0.000119 0.555888 -0.000000 42 H 0.000000 -0.000018 0.000000 0.000023 -0.000000 0.505931 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000002 -0.000000 -0.000000 -0.000122 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030864 0.000000 -0.000027 0.000133 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000350 -0.000000 -0.000000 5 N 0.000000 0.005342 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004429 -0.000000 0.000011 0.017318 0.000001 -0.000002 7 N 0.000000 -0.049640 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041718 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000569 0.000540 10 C 0.000000 0.000007 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000035 0.000000 0.000000 -0.000074 0.000000 0.000000 12 C 0.000001 -0.000154 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000010 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002415 -0.000000 -0.000001 -0.000400 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 0.000000 0.000000 0.000000 18 C -0.004001 0.000000 -0.012291 -0.012385 -0.000183 -0.000183 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006134 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.360137 -0.000000 0.004878 0.000705 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007165 0.000000 -0.036061 -0.039775 0.003029 0.003213 25 C 0.000000 0.403751 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002757 -0.000000 0.369815 0.004960 -0.029953 0.000545 27 C -0.000225 0.000000 0.005149 0.374073 0.000576 -0.029837 28 C 0.000101 -0.000000 -0.034026 0.000464 0.376893 0.004364 29 C 0.000003 -0.000000 0.000526 -0.035331 0.004312 0.377988 30 C 0.000000 0.000000 0.003782 0.003847 -0.039827 -0.041156 31 C 0.000000 0.000000 -0.000226 -0.000197 -0.006321 -0.006550 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000019 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000262 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000122 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.501570 -0.000000 0.002437 -0.000011 -0.000001 0.000000 44 H -0.000000 0.530260 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002437 -0.000000 0.579908 -0.000142 -0.005027 0.000016 46 H -0.000011 -0.000000 -0.000142 0.544593 0.000015 -0.004784 47 H -0.000001 -0.000000 -0.005027 0.000015 0.555804 -0.000143 48 H 0.000000 0.000000 0.000016 -0.004784 -0.000143 0.555010 Mulliken charges: 1 1 S 0.279503 2 F -0.307325 3 F -0.298823 4 O -0.566016 5 N -0.287642 6 N -0.449020 7 N -0.316611 8 N -0.490276 9 N -0.496495 10 C 0.208504 11 C -0.119753 12 C -0.074917 13 C 0.012290 14 C -0.326062 15 C 0.040966 16 C 0.319105 17 C -0.126950 18 C 0.251693 19 C -0.198965 20 C -0.153691 21 C 0.290172 22 C -0.359233 23 C 0.354285 24 C 0.060995 25 C 0.229272 26 C -0.129117 27 C -0.121609 28 C -0.091895 29 C -0.084789 30 C 0.050555 31 C 0.249749 32 H 0.133992 33 H 0.176232 34 H 0.153120 35 H 0.151571 36 H 0.122908 37 H 0.124727 38 H 0.337871 39 H 0.139194 40 H 0.148725 41 H 0.136813 42 H 0.163475 43 H 0.168462 44 H 0.146141 45 H 0.121281 46 H 0.146357 47 H 0.140253 48 H 0.140978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.279503 2 F -0.307325 3 F -0.298823 4 O -0.228145 5 N -0.287642 6 N -0.449020 7 N -0.316611 8 N -0.490276 9 N -0.496495 10 C 0.208504 11 C 0.014239 12 C 0.254435 13 C 0.012290 14 C 0.073143 15 C 0.040966 16 C 0.319105 17 C 0.012244 18 C 0.251693 19 C -0.050239 20 C -0.016878 21 C 0.453647 22 C -0.190771 23 C 0.354285 24 C 0.060995 25 C 0.375413 26 C -0.007836 27 C 0.024748 28 C 0.048358 29 C 0.056189 30 C 0.050555 31 C 0.249749 Electronic spatial extent (au): = 17220.4314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5792 Y= -2.7687 Z= 4.3807 Tot= 6.9156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.3598 YY= -188.0639 ZZ= -166.4757 XY= -2.2949 XZ= 25.1507 YZ= -5.0768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0600 YY= 12.2359 ZZ= 33.8241 XY= -2.2949 XZ= 25.1507 YZ= -5.0768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -552.8660 YYY= 21.4968 ZZZ= -42.8959 XYY= 8.7866 XXY= -117.7438 XXZ= 206.1991 XZZ= -27.4262 YZZ= 14.6043 YYZ= -37.3177 XYZ= 26.0371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24967.5503 YYYY= -2637.8965 ZZZZ= -1999.7983 XXXY= -314.5421 XXXZ= 1632.4526 YYYX= 446.5301 YYYZ= 25.9490 ZZZX= 78.5265 ZZZY= 114.7074 XXYY= -3762.6752 XXZZ= -3404.8409 YYZZ= -788.3166 XXYZ= 51.2637 YYXZ= 65.8663 ZZXY= 18.1445 N-N= 3.117206582810D+03 E-N=-1.043808354816D+04 KE= 1.783968441978D+03 The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jun 18 10:49:04 2023. Job cpu time: 2 days 5 hours 22 minutes 58.9 seconds. Elapsed time: 0 days 13 hours 21 minutes 46.0 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1